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Author |
Cataldo, M.; Evangelista, H.; Simões, J.C.; Godoi, R.H.M.; Simmonds, I.; Hollanda, M.H.; Wainer, I.; Aquino, F.; Van Grieken, R. |
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Title |
Mineral dust variability in central West Antarctica associated with ozone depletion |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Atmospheric chemistry and physics |
Abbreviated Journal |
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Volume |
13 |
Issue |
4 |
Pages |
2165-2175 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
We present here data of mineral dust variability retrieved from an ice core of the central West Antarctic, spanning the last five decades. Main evidence provided by the geochemical analysis is that northerly air mass incursions to the coring site, tracked by insoluble dust microparticles, have declined over the past 50 yr. This result contrasts with dust records from ice cores reported to the coastal West Antarctic that show increases since mid-20th century. We attribute this difference to regional climatic changes due to the ozone depletion and its implications to westerly winds. We found that the diameters of insoluble microparticles in the central West Antarctica ice core are significantly correlated with cyclone depth (energy) and wind intensity around Antarctica. |
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Wos |
000315406600027 |
Publication Date |
2013-02-25 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1680-7316; 1680-7324 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:105832 |
Serial |
8250 |
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Permanent link to this record |
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Author |
Cataldo,.; Evangelista, H.; Simões, J.C.; Godoi, R.H.M.; Simmonds, I.; Hollanda, M.H.; Wainer, I.; Aquino, F.E.; Van Grieken, R. |
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Title |
Mineral dust variability in central West Antarctica associated with ozone depletion |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Atmospheric chemistry and physics discussions |
Abbreviated Journal |
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Volume |
12 |
Issue |
5 |
Pages |
12685-12714 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Here we show that mineral dust retrieved from an ice core in the central West Antarctic sector, spanning the last five decades, provides evidence that northerly air mass incursions into Antarctica, tracked by dust microparticles, have slightly declined. This result contrasts with dust in ice core records reported in West/coastal Antarctica, which show significant increases to the present day. We attribute that difference, in part, to changes in the regional climate regime triggered by the ozone depletion and its consequences for the polar vortex intensity. The vortex maintains the Antarctic central region relatively isolated from mid-latitude air mass incursions with implications to the intensification of the Westerlies and to a persistent positive phase of the Southern Annular Mode. We also show that variability of the diameter of insoluble microparticles in central West Antarctica can be modeled by linear/quadratic functions of both cyclone depth (energy) and wind intensity around Antarctica. |
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Corporate Author |
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Wos |
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Publication Date |
2012-05-21 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1680-7367 |
ISBN |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:102568 |
Serial |
8251 |
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Permanent link to this record |
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Author |
Egli, H.; Dassenakis, M.; Garelick, H.; Van Grieken, R.; Peijnenburg, W.J.G.M.; Klasinc, L.; Kördel, W.; Priest, N.; Tavares, T. |
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Title |
Minimum requirements for reporting analytical data for environmental samples |
Type |
A1 Journal article |
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Year |
2003 |
Publication |
Pure and applied chemistry |
Abbreviated Journal |
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Volume |
75 |
Issue |
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Pages |
1097-1106 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
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Corporate Author |
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Thesis |
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Place of Publication |
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Wos |
000184923500013 |
Publication Date |
2007-10-13 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0033-4545 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:42731 |
Serial |
8253 |
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Permanent link to this record |
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Author |
Bertrand, L.; Schoeeder, S.; Anglos, D.; Breese, M.B.H.; Janssens, K.; Moini, M.; Simon, A. |
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Title |
Mitigation strategies for radiation damage in the analysis of ancient materials |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Trends in analytical chemistry |
Abbreviated Journal |
Trac-Trend Anal Chem |
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Volume |
66 |
Issue |
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Pages |
128-145 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
The study of materials in cultural heritage artifacts and micro-samples benefits from diagnostic techniques based on intense radiation sources, such as synchrotrons, ion-beam accelerators and lasers. While most of the corresponding techniques are classified as non-destructive, investigation with photons or charged particles entails a number of fundamental processes that may induce changes in materials. These changes depend on irradiation parameters, properties of materials and environmental factors. In some cases, radiation-induced damage may be detected by visual inspection. When it is not, irradiation may still lead to atomic and molecular changes resulting in immediate or delayed alteration and bias of future analyses. Here we review the effects of radiation reported on a variety of cultural heritage materials and describe the usual practice for assessing short-term and long-term effects. This review aims to raise awareness and encourage subsequent research activities to limit radiation side effects. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000352248200020 |
Publication Date |
2014-12-22 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0165-9936 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.442 |
Times cited |
35 |
Open Access |
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Notes |
; We wish to acknowledge the support of this initiative by the International Atomic Energy Agency. We gratefully thank Professor Manfred Schreiner of the Institute of Natural Sciences and Technology in the Arts (Akademie den bildenden Kunst, Vienna, Austria) for helpful discussions and insights on this work. We thank all colleagues who accepted to have their work reproduced in this review. IPANEMA at Synchrotron SOLEIL, the Hungarian Academy of Science and IESL-FORTH were supported within the Research Infrastructure program CHARISMA of the 7th Framework Programme of the EU (Grant Agreement no. 228330). MM's contribution is based upon work supported by the National Science Foundation under Grant numbers CHE 1241672 and CHE 1440849. We thank Chris McGlinchey and Lauren Klein (Museum of Modern Art, New York, USA) for their critical rereading of the manuscript. ; |
Approved |
Most recent IF: 8.442; 2015 IF: 6.472 |
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Call Number |
UA @ admin @ c:irua:124627 |
Serial |
5729 |
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Permanent link to this record |
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Author |
Ranjbari, E.; Hadjmohammadi, M.R.; Kiekens, F.; De Wael, K. |
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Title |
Mixed hemi/ad-micelle sodium dodecyl sulfate-coated magnetic iron oxide nanoparticles for the efficient removal and trace determination of rhodamine-B and rhodamine-6G |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
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Volume |
87 |
Issue |
15 |
Pages |
7894-7901 |
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Keywords |
A1 Journal article; Pharmacology. Therapy; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Mixed hemi/ad-micelle sodium dodecyl sulfate (SDS)-coated magnetic iron oxide nanoparticles (MHAMS-MIONPs) were used as an efficient adsorbent for both removal and preconcentration of two important carcinogenic xanthine dyes named rhodamine-B (RB) and rhodamine-6G (RG). To gain insight in the configuration of SDS molecules on the surface of MIONPs, zeta potential measurements were performed in different [SDS]/[MIONP] ratios. Zeta potential data indicated that mixed hemi/ad-micelle MHAM was formed in [SDS]/[MIONP] ratios over the range of 1.1 to 7.3. Parameters affecting the adsorption of dyes were optimized as removal efficiency by one variable at-a-time and response surface methodology; the obtained removal efficiencies were ∼100%. Adsorption kinetic and equilibrium studies, under the optimum condition (pH = 2; amount of MIONPs = 87.15 mg; [SDS]/[MIONP] ratio = 2.9), showed that adsorption of both dyes are based on the pseudo-second-order and the Langmuir isotherm models, respectively. The maximum adsorption capacities for RB and RG were 385 and 323 mg g1, respectively. MHAMS-MIONPs were also applied for extraction of RB and RG. Under optimum conditions (pH = 2; amount of damped MHAMS-MIONPs = 90 mg; eluent solvent volume = 2.6 mL of 3% acetic acid in acetonitrile), extraction recoveries for 0.5 mg L1 of RB and RG were 98% and 99%, with preconcentration factors of 327 and 330, respectively. Limit of detection obtained for rhodamine dyes were <0.7 ng mL1. Finally, MHAMS-MIONPs were successfully applied for both removal and trace determination of RB and RG in environmental and wastewater samples. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000359277900056 |
Publication Date |
2015-07-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0003-2700; 5206-882x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.32 |
Times cited |
36 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 6.32; 2015 IF: 5.636 |
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Call Number |
UA @ admin @ c:irua:126583 |
Serial |
5730 |
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Permanent link to this record |
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Author |
Isaeva, A.A.; Makarevich, O.N.; Kutznetsov, A.N.; Doert, T.; Abakumov, A.M.; Van Tendeloo, G. |
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Title |
Mixed tellurides Ni3-xGaTe2 (0\leq x\leq0.65): crystal and electronic structures, properties, and nickel deficiency effects on vacancy ordering |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
European journal of inorganic chemistry |
Abbreviated Journal |
Eur J Inorg Chem |
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Volume |
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Issue |
9 |
Pages |
1395-1404 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The Ni3-xGaTe2 series of compounds (0 x 0.65) was synthesized by a high-temperature ceramic technique at 750 °C. Crystal structures of three compounds in the series were determined by X-ray powder diffraction: Ni2.98(1)GaTe2 (RI = 0.042, Rp = 0.023, Rwp = 0.035), Ni2.79(1)GaTe2 (RI = 0.053, Rp = 0.028, Rwp = 0.039), Ni2.58(1)GaTe2 (RI = 0.081, Rp = 0.037, Rwp = 0.056); the structures were verified by electron diffraction and, for the former compound, high-resolution electron microscopy. The compounds crystallize in a hexagonal lattice with P63/mmc, and the structures can be regarded as a hexagonal close-packed array with a -Ga-Te-Te- stacking sequence. The octahedral and trigonal bipyramidal voids in the hcp structure are selectively filled with Ni atoms to form one entirely occupied and two partially occupied sites, thus allowing variations in the nickel content in the series of compounds Ni3-xGaTe2 (0 x 0.65). A superstructure with asup = 2asub (P63/mmc) has been identified for Ni3-xGaTe2 (0.5 x 0.65) by electron diffraction. Real-space, high-resolution images confirm an ordering of Ni atoms and vacancies inthe ab plane. Quantum-chemical calculations performed forNi3-xGaTe2 (x = 0, 0.25, 0.75, 1) suggest anisotropic metallic conductivity and Pauli paramagnetic behavior that are experimentally confirmed for Ni3GaTe2. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Weinheim |
Editor |
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Language |
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Wos |
000276370300009 |
Publication Date |
2010-02-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1434-1948;1099-0682; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.444 |
Times cited |
8 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.444; 2010 IF: 2.910 |
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Call Number |
UA @ lucian @ c:irua:82266 |
Serial |
2090 |
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Permanent link to this record |
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Author |
Daniel, P.; Barbey, L.; Groult, D.; Nguyen, N.; Van Tendeloo, G.; Raveau, B. |
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Title |
Mixed valent iron oxides with the 0201-1201 intergrowth structure: (Pb1-xTlx)Sr4Fe2O9 (0≤x≤1) |
Type |
A1 Journal article |
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Year |
1994 |
Publication |
European journal of solid state and inorganic chemistry |
Abbreviated Journal |
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Volume |
31 |
Issue |
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Pages |
235-244 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Paris |
Editor |
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Language |
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Wos |
A1994NQ48700004 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0992-4361 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
12 |
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:10030 |
Serial |
2093 |
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Permanent link to this record |
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Author |
Lieberman, C.M.; Filatov, A.S.; Wei, Z.; Rogachev, A.Y.; Abakumov, A.M.; Dikarev, E.V. |
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Title |
Mixed-valent, heteroleptic homometallic diketonates as templates for the design of volatile heterometallic precursors |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Chemical science |
Abbreviated Journal |
Chem Sci |
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Volume |
6 |
Issue |
6 |
Pages |
2835-2842 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
A novel series of mixed-valent, heteroleptic transition metal diketonates that can be utilized as prospective single-source precursors for the low-temperature preparation of oxide materials are reported. The first mixed-valent iron beta-diketonates with different Fe-III/Fe-II ratios have been synthesized by applying the mixed-ligand approach. Based on nearly quantitative reaction yields and analysis of iron-oxygen bonds, these compounds were formulated as [Fe-III(acac)(3)][Fe-II(hfac)(2)] (1) and [Fe-II(hfac)(2)][Fe-III(acac)(3)][Fe-II(hfac)(2)] (2). In the above heteroleptic complexes, the Lewis acidic, coordinatively unsaturated Fe-II centers chelated by two hfac (hexafluoroacetylacetonate) ligands with electron-withdrawing substituents maintain bridging interactions with oxygen atoms of electron-donating acac (acetylacetonate) groups that chelate the neighboring Fe-III atoms. Switching the ligands on Fe-III and Fe-II atoms in starting reagents resulted in the instant ligand exchange between iron centers and in yet another polynuclear homometallic diketonate [Fe-II(hfac)(2)][Fe-III(acac)(2)(hfac)][Fe-II(hfac)(2)] (3) that adheres to the same bonding pattern as in complexes 1 and 2. The proposed synthetic methodology has been extended to design heterometallic diketonates with different M : M' ratios. Homometallic parent molecules have been used as templates to obtain heterometallic mixed-valent [Fe-III(acac)(3)][Mn-II(hfac)(2)] (4) and [Ni-II(hfac)(2)] – [Fe-III(acac)(3)][Ni-II(hfac)(2)] (5) complexes. The combination of two different diketonate ligands with electron-donating and electron-withdrawing substituents was found to be crucial for maintaining the above mixed-valent heterometallic assemblies. Theoretical investigation of two possible “isomers”, [Fe-III(acac)(3)][Mn-II(hfac)(2)] (4) and [Mn-III(acac)(3)][Fe-II(hfac)(2)] (40) provided an additional support for the metal site assignment giving a preference of 9.78 kcal mol(-1) for the molecule 4. Heterometallic complexes obtained in the course of this study have been found to act as effective single-source precursors for the synthesis of mixed-transition metal oxide materials MxM2-xO3 and MxMi-xO. The title highly volatile precursors can be used for the low-temperature preparation of both amorphous and crystalline heterometallic oxides in the form of thin films or nanosized particles that are known to operate as efficient catalysts in oxygen evolution reaction. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
Royal Society of Chemistry |
Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000353223100021 |
Publication Date |
2015-02-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2041-6520;2041-6539; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.668 |
Times cited |
13 |
Open Access |
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Notes |
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Approved |
Most recent IF: 8.668; 2015 IF: 9.211 |
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Call Number |
c:irua:126031 |
Serial |
2092 |
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Permanent link to this record |
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Author |
Dixon, E.; Hadermann, J.; Ramos, S.; Goodwin, A.L.; Hayward, M.A. |
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Title |
Mn(I) in an extended oxide : the synthesis and characterization of La1-xCaxMnO2+\delta (0.6\leq x\leq1) |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Journal of the American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
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Volume |
133 |
Issue |
45 |
Pages |
18397-18405 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Reduction of La1xCaxMnO3 (0.6 ≤ x ≤ 1) perovskite phases with sodium hydride yields materials of composition La1xCaxMnO2+δ. The calcium-rich phases (x = 0.9, 1) adopt (La0.9Ca0.1)0.5Mn0.5O disordered rocksalt structures. However local structure analysis using reverse Monte Carlo refinement of models against pair distribution functions obtained from neutron total scattering data reveals lanthanum-rich La1xCaxMnO2+δ (x = 0.6, 0.67, 0.7) phases adopt disordered structures consisting of an intergrowth of sheets of MnO6 octahedra and sheets of MnO4 tetrahedra. X-ray absorption data confirm the presence of Mn(I) centers in La1xCaxMnO2+δ phases with x < 1. Low-temperature neutron diffraction data reveal La1xCaxMnO2+δ (x = 0.6, 0.67, 0.7) phases become antiferromagnetically ordered at low temperature. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000297381200065 |
Publication Date |
2011-10-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0002-7863;1520-5126; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
13.858 |
Times cited |
33 |
Open Access |
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Notes |
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Approved |
Most recent IF: 13.858; 2011 IF: 9.907 |
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Call Number |
UA @ lucian @ c:irua:94030 |
Serial |
2094 |
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Permanent link to this record |
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Author |
Tan, X.; McCabe, E.E.; Orlandi, F.; Manuel, P.; Batuk, M.; Hadermann, J.; Deng, Z.; Jin, C.; Nowik, I.; Herber, R.; Segre, C.U.; Liu, S.; Croft, M.; Kang, C.-J.; Lapidus, S.; Frank, C.E.; Padmanabhan, H.; Gopalan, V.; Wu, M.; Li, M.-R.; Kotliar, G.; Walker, D.; Greenblatt, M. |
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Title |
MnFe0.5Ru0.5O3 : an above-room-temperature antiferromagnetic semiconductor |
Type |
A1 Journal article |
|
Year |
2019 |
Publication |
Journal of materials chemistry C : materials for optical and electronic devices |
Abbreviated Journal |
J Mater Chem C |
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Volume |
7 |
Issue |
3 |
Pages |
509-522 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
A transition-metal-only MnFe0.5Ru0.5O3 polycrystalline oxide was prepared by a reaction of starting materials MnO, MnO2, Fe2O3, RuO2 at 6 GPa and 1873 K for 30 minutes. A combination of X-ray and neutron powder diffraction refinements indicated that MnFe0.5Ru0.5O3 adopts the corundum (alpha-Fe2O3) structure type with space group R (3) over barc, in which all metal ions are disordered. The centrosymmetric nature of the MnFe0.5Ru0.5O3 structure is corroborated by transmission electron microscopy, lack of optical second harmonic generation, X-ray absorption near edge spectroscopy, and Mossbauer spectroscopy. X-ray absorption near edge spectroscopy of MnFe0.5Ru0.5O3 showed the oxidation states of Mn, Fe, and Ru to be 2+/3+, 3+, and similar to 4+, respectively. Resistivity measurements revealed that MnFe0.5Ru0.5O3 is a semiconductor. Magnetic measurements and magnetic structure refinements indicated that MnFe0.5Ru0.5O3 orders antiferromagnetically around 400 K, with magnetic moments slightly canted away from the c axis. Fe-57 Mossbauer confirmed the magnetic ordering and Fe3+ (S = 5/2) magnetic hyperfine splitting. First principles calculations are provided to understand the electronic structure more thoroughly. A comparison of synthesis and properties of MnFe0.5Ru0.5O3 and related corundum Mn2BB'O-6 derivatives is discussed. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000458780300004 |
Publication Date |
2018-11-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2050-7526; 2050-7534 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.256 |
Times cited |
1 |
Open Access |
Not_Open_Access |
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|
Notes |
; M. G. thanks the NSF-DMR-1507252 grant of the United States. X. T. was supported by the “Center for Computational Design of Functional Strongly Correlated Materials and Theoretical Spectroscopy'' under DOE Grant No. DE-FOA-0001276. G. K. and C. J. K. were supported by the Air Force Office of Scientific Research. MRCAT operations are supported by the Department of Energy and the MRCAT member institutions. EEM is grateful to the Leverhulme Trust (RPG-2017-362). M. R. Li and M. X. Wu are supported by the ”One Thousand Youth Talents'' Program of China. Use of the Advanced Photon Source at Argonne National Laboratory was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. Part of this research used the ISS, 8-ID and TES, 8-BM beamlines at the National Synchrotron Light Source II (NSLS-II), a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Brookhaven National Laboratory under Contract No. DE-SC0012704. Without the valuable aid/support of the NSLS-II staff scientists Eli Stavitski, Klaus Attenkofer, and Paul Northrup this phase of the work could not have been performed. The work at IOPCAS was supported by NSF & MOST of China through research projects. H. R. and V. G. acknowledge NSF-MRSEC Center for Nanoscale Science at Penn State through the grant number DMR-1420620. The authors would like to thank Ms Jean Hanley at Lamont-Doherty Earth Observatory in Columbia University for making the high-pressure assemblies. The authors acknowledge the science and technology facility council (STFC) UK for the provision of neutron beam time. The authors would like to thank Daniel Nye for help on the Rigaku SmartLab X-ray diffractometer instrument in the Materials Characterization Laboratory at the ISIS Neutron and Muon Source. ; |
Approved |
Most recent IF: 5.256 |
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Call Number |
UA @ admin @ c:irua:157564 |
Serial |
5264 |
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Permanent link to this record |
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Author |
Çakir, D.; Sevik, C.; Gulseren, O.; Peeters, F.M. |
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Title |
Mo2C as a high capacity anode material: a first-principles study |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Journal of materials chemistry A : materials for energy and sustainability |
Abbreviated Journal |
J Mater Chem A |
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Volume |
4 |
Issue |
16 |
Pages |
6029-6035 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
The adsorption and diffusion of Li, Na, K and Ca atoms on a Mo2C monolayer are systematically investigated by using first principles methods. We found that the considered metal atoms are strongly bound to the Mo2C monolayer. However, the adsorption energies of these alkali and earth alkali elements decrease as the coverage increases due to the enhanced repulsion between the metal ions. We predict a significant charge transfer from the ad-atoms to the Mo2C monolayer, which indicates clearly the cationic state of the metal atoms. The metallic character of both pristine and doped Mo2C ensures a good electronic conduction that is essential for an optimal anode material. Low migration energy barriers are predicted as small as 43 meV for Li, 19 meV for Na and 15 meV for K, which result in the very fast diffusion of these atoms on Mo2C. For Mo2C, we found a storage capacity larger than 400 mA h g(-1) by the inclusion of multilayer adsorption. Mo2C expands slightly upon deposition of Li and Na even at high concentrations, which ensures the good cyclic stability of the atomic layer. The calculated average voltage of 0.68 V for Li and 0.30 V for Na ions makes Mo2C attractive for low charging voltage applications. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000374790700033 |
Publication Date |
2016-03-18 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2050-7488; 2050-7496 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
8.867 |
Times cited |
202 |
Open Access |
|
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|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. C. S. acknowledges the support from Turkish Academy of Sciences (TUBA-GEBIP). C. S acknowledges the support from Anadolu University (Grant No. 1407F335). We acknowledge the support from TUBITAK, The Scientific and Technological Research Council of Turkey (Grant No. 115F024). ; |
Approved |
Most recent IF: 8.867 |
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|
Call Number |
UA @ lucian @ c:irua:144763 |
Serial |
4669 |
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Permanent link to this record |
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Author |
Peng, L.; Dai, X.; Liu, Y.; Sun, J.; Song, S.; Ni, B.-J. |
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Title |
Model-based assessment of estrogen removal by nitrifying activated sludge |
Type |
A1 Journal article |
|
Year |
2018 |
Publication |
Chemosphere |
Abbreviated Journal |
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Volume |
197 |
Issue |
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Pages |
430-437 |
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Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Complete removal of estrogens such as estrone (E1), estradiol (E2), estriol (E3) and ethinylestradiol (EE2) in wastewater treatment is essential since their release and accumulation in natural water bodies are giving rise to environment and health issues. To improve our understanding towards the estrogen bioremediation process, a mathematical model was proposed for describing estrogen removal by nitrifying activated sludge. Four pathways were involved in the developed model: i) biosorption by activated sludge flocs; ii) cometabolic biodegradation linked to ammonia oxidizing bacteria (AOB) growth; iii) non growth biodegradation by AOB; and iv) biodegradation by heterotrophic bacteria (HB). The degradation kinetics was implemented into activated sludge model (ASM) framework with consideration of interactions between substrate update and microorganism growth as well as endogenous respiration. The model was calibrated and validated by fitting model predictions against two sets of batch experimental data under different conditions. The model could satisfactorily capture all the dynamics of nitrogen, organic matters (COD), and estrogens. Modeling results suggest that for El, E2 and EE2, AOB-linked biodegradation is dominant over biodegradation by HB at all investigated COD dosing levels. However, for E3, the increase of COD dosage triggers a shift of dominant pathway from AOB biodegradation to HB biodegradation. Adsorption becomes the main contributor to estrogen removal at high biomass concentrations. (C) 2018 Elsevier Ltd. All rights reserved. |
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Place of Publication |
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Wos |
000426231900049 |
Publication Date |
2018-01-10 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0045-6535; 1879-1298 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
|
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:149842 |
Serial |
8259 |
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Permanent link to this record |
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Author |
Vandenbroucke, A.M.; Aerts, R.; Van Gaens, W.; De Geyter, N.; Leys, C.; Morent, R.; Bogaerts, A. |
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Title |
Modeling and experimental study of trichloroethylene abatement with a negative direct current corona discharge |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Plasma chemistry and plasma processing |
Abbreviated Journal |
Plasma Chem Plasma P |
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Volume |
35 |
Issue |
35 |
Pages |
217-230 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In this work, we study the abatement of dilute trichloroethylene (TCE) in air with a negative direct current corona discharge. A numerical model is used to theoretically investigate the underlying plasma chemistry for the removal of TCE, and a reaction pathway for the abatement of TCE is proposed. The Cl atom, mainly produced by dissociation of COCl, is one of the controlling species in the TCE destruction chemistry and contributes to the production of chlorine containing by-products. The effect of humidity on the removal efficiency is studied and a good agreement is found between experiments and the model for both dry (5 % relative humidity (RH)) and humid air (50 % RH). An increase of the relative humidity from 5 % to 50 % has a negative effect on the removal efficiency, decreasing by ±15 % in humid air. The main loss reactions for TCE are with ClO·, O· and CHCl2. Finally, the by-products and energy cost of TCE abatement are discussed. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York |
Editor |
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Language |
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Wos |
000347285800014 |
Publication Date |
2014-09-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0272-4324;1572-8986; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.355 |
Times cited |
9 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.355; 2015 IF: 2.056 |
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Call Number |
c:irua:118882 |
Serial |
2108 |
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Permanent link to this record |
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Author |
Bogaerts, A.; Snoeckx, R.; Trenchev, G.; Wang, W. |
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Title |
Modeling for a Better Understanding of Plasma-Based CO2 Conversion |
Type |
H1 Book Chapter |
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Year |
2018 |
Publication |
Plasma Chemistry and Gas Conversion |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
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Keywords |
H1 Book Chapter; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
This chapter discusses modeling efforts for plasma-based CO2 conversion, which are needed to obtain better insight in the underlying mechanisms, in order to improve this application. We will discuss two types of (complementary) modeling efforts that are most relevant, that is, (i) modeling of the detailed plasma chemistry by zero-dimensional (0D) chemical kinetic models and (ii) modeling of reactor design, by 2D or 3D fluid dynamics models. By showing some characteristic calculation results of both models, for CO2 splitting and in combination with a H-source, and for packed bed DBD and gliding arc plasma, we can illustrate the type of information they can provide. |
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Publisher |
IntechOpen |
Place of Publication |
Rijeka |
Editor |
Britun, N.; Silva, T. |
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Wos |
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Publication Date |
2018-12-19 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
PLASMANT @ plasmant @ Bogaerts18c:irua:155915 |
Serial |
5142 |
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Permanent link to this record |
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Author |
Berthelot, A.; Bogaerts, A. |
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Title |
Modeling of CO2Splitting in a Microwave Plasma: How to Improve the Conversion and Energy Efficiency |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
121 |
Issue |
121 |
Pages |
8236-8251 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Microwave plasmas are one of the most promising techniques for CO2 conversion into value-added chemicals and fuels since they are very energy efficient. Nevertheless, experiments show that this high energy efficiency is only reached at low pressures and significantly drops toward atmospheric pressure, which is a clear limitation for industrial applications. In this paper, we use a zerodimensional reaction kinetics model to simulate a CO2 microwave plasma in a pressure range from 50 mbar to 1 bar, in order to evaluate the reasons for this decrease in energy efficiency at atmospheric pressure. The code includes a detailed description of the vibrational kinetics of CO2, CO, and O2 as well as the energy exchanges between them because the vibrational kinetics is known to be crucial for energy efficient CO2 splitting. First, we use a self-consistent gas temperature calculation in order to assess the key performance indicators for CO2 splitting, i.e., the CO2 conversion and corresponding energy efficiency. Our results indicate that lower pressures and higher power densities lead to more vibrational excitation, which is beneficial for the conversion. We also demonstrate the key role of the gas temperature. The model predicts the highest conversion and energy efficiencies at pressures around 300 mbar, which is in agreement with experiments from the literature. We also show the beneficial aspect of fast gas cooling in the afterglow at high pressure. In a second step, we study in more detail the effects of pressure, gas temperature, and power density on the vibrational distribution function and on the dissociation and recombination mechanisms of CO2, which define the CO2 splitting efficiency. This study allows us to identify the limiting factors of CO2 conversion and to propose potential solutions to improve the process. |
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Place of Publication |
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Wos |
000400039300002 |
Publication Date |
2017-04-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
47 |
Open Access |
OpenAccess |
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Notes |
Federaal Wetenschapsbeleid; |
Approved |
Most recent IF: 4.536 |
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Call Number |
PLASMANT @ plasmant @ c:irua:142809 |
Serial |
4567 |
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Permanent link to this record |
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Author |
Bogaerts, A.; Gijbels, R. |
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Title |
Modeling of glow discharges: what can we learn from it? |
Type |
A3 Journal article |
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Year |
1997 |
Publication |
Analytical chemistry A-pages |
Abbreviated Journal |
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Volume |
69 |
Issue |
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Pages |
719-727 |
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Keywords |
A3 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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0000-00-00 |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:19611 |
Serial |
2126 |
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Permanent link to this record |
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Author |
Bogaerts, A.; De Bie, C.; Eckert, M.; Georgieva, V.; Martens, T.; Neyts, E.; Tinck, S. |
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Title |
Modeling of the plasma chemistry and plasmasurface interactions in reactive plasmas |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Pure and applied chemistry |
Abbreviated Journal |
Pure Appl Chem |
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Volume |
82 |
Issue |
6 |
Pages |
1283-1299 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In this paper, an overview is given of modeling activities going on in our research group, for describing the plasma chemistry and plasmasurface interactions in reactive plasmas. The plasma chemistry is calculated by a fluid approach or by hybrid Monte Carlo (MC)fluid modeling. An example of both is illustrated in the first part of the paper. The example of fluid modeling is given for a dielectric barrier discharge (DBD) in CH4/O2, to describe the partial oxidation of CH4 into value-added chemicals. The example of hybrid MCfluid modeling concerns an inductively coupled plasma (ICP) etch reactor in Ar/Cl2/O2, including also the description of the etch process. The second part of the paper deals with the treatment of plasmasurface interactions on the atomic level, with molecular dynamics (MD) simulations or a combination of MD and MC simulations. |
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Place of Publication |
London |
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Wos |
000279063900010 |
Publication Date |
2010-04-21 |
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ISSN |
1365-3075;0033-4545; |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.626 |
Times cited |
13 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.626; 2010 IF: 2.134 |
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Call Number |
UA @ lucian @ c:irua:82108 |
Serial |
2134 |
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Permanent link to this record |
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Author |
Lenaerts, J.; Verlinden, G.; Ignatova, V.A.; van Vaeck, L.; Gijbels, R.; Geuens, I. |
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Title |
Modeling of the sputtering process of cubic silver halide microcrystals and its relevance in depth profiling by secondary ion-mass spectrometry (SIMS) |
Type |
A1 Journal article |
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Year |
2001 |
Publication |
Fresenius' journal of analytical chemistry |
Abbreviated Journal |
Fresen J Anal Chem |
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Volume |
370 |
Issue |
5 |
Pages |
654-662 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Berlin |
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Wos |
000170115200032 |
Publication Date |
2002-10-06 |
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ISSN |
0937-0633;1432-1130; |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
3 |
Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:37251 |
Serial |
2135 |
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Author |
Wang, W.; Snoeckx, R.; Zhang, X.; Cha, M.S.; Bogaerts, A. |
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Title |
Modeling Plasma-based CO2and CH4Conversion in Mixtures with N2, O2, and H2O: The Bigger Plasma Chemistry Picture |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
122 |
Issue |
16 |
Pages |
8704-8723 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Because of the unique properties of plasma technology, its use in gas conversion applications is gaining significant interest around the globe. Plasma-based CO2 and CH4 conversion has become a major research area. Many investigations have already been performed regarding the single-component gases, that is, CO2 splitting and CH4 reforming, as well as for two-component mixtures, that is, dry reforming of methane
(CO2/CH4), partial oxidation of methane (CH4/O2), artificial photosynthesis (CO2/H2O), CO2 hydrogenation (CO2/H2), and even first steps toward the influence of N2 impurities have been taken, that is, CO2/N2 and CH4/N2. In this Feature Article we briefly discuss the advances made in literature for these different steps from a plasma chemistry modeling point of view. Subsequently, we present a comprehensive plasma chemistry set, combining the knowledge gathered in this field so far and supported with extensive experimental data. This set can be used for chemical kinetics plasma modeling for all possible combinations of CO2, CH4, N2, O2, and H2O to investigate the bigger picture of the underlying plasmachemical pathways for these mixtures in a dielectric barrier discharge plasma. This is extremely valuable
for the optimization of existing plasma-based CO2 conversion and CH4 reforming processes as well as for investigating the influence of N2, O2, and H2O on these processes and even to support plasma-based multireforming processes. |
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Wos |
000431151200002 |
Publication Date |
2018-04-26 |
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Series Volume |
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Edition |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
28 |
Open Access |
OpenAccess |
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Notes |
Federaal Wetenschapsbeleid, IAP/7 ; King Abdullah University of Science and Technology; H2020 Marie Sklodowska-Curie Actions, 657304 ; Fonds Wetenschappelijk Onderzoek, G.0217.14N G.0383.16N G.0254.14N ; |
Approved |
Most recent IF: 4.536 |
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Call Number |
PLASMANT @ plasmant @c:irua:150969 |
Serial |
4922 |
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Permanent link to this record |
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Author |
Bogaerts, A. |
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Title |
Modeling plasmas in analytical chemistry—an example of cross-fertilization |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Analytical And Bioanalytical Chemistry |
Abbreviated Journal |
Anal Bioanal Chem |
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Volume |
412 |
Issue |
24 |
Pages |
6059-6083 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
This paper gives an overview of the modeling work developed in our group in the last 25 years for various plasmas used in analytical spectrochemistry, i.e., glow discharges (GDs), inductively coupled plasmas (ICPs), and laser ablation (LA) for sample introduction in the ICP and for laser-induced breakdown spectroscopy (LIBS). The modeling approaches are briefly presented, which are different for each case, and some characteristic results are illustrated. These plasmas are used not only in analytical chemistry but also in other applications, and the insights obtained in these other fields were quite helpful for us to develop models for the analytical plasmas. Likewise, there is now a huge interest in plasma–liquid interaction, atmospheric pressure glow discharges (APGDs), and dielectric barrier discharges (DBDs) for environmental, medical, and materials applications of plasmas. The insights obtained in these fields are also very relevant for ambient desorption/ionization sources and for liquid sampling, which are nowadays very popular in analytical chemistry, and they could be very helpful in developing models for these sources as well. |
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Wos |
000522701700005 |
Publication Date |
2020-03-31 |
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Abbreviated Series Title |
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Series Volume |
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Edition |
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ISSN |
1618-2642 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.3 |
Times cited |
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Open Access |
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|
Notes |
M. Aghaei, Z. Chen, D. Autrique, T. Martens, and P. Heirman are gratefully acknowledged for their valuable efforts in the model developments illustrated in this paper. |
Approved |
Most recent IF: 4.3; 2020 IF: 3.431 |
|
|
Call Number |
PLASMANT @ plasmant @c:irua:168600 |
Serial |
6412 |
|
Permanent link to this record |
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|
|
Author |
Kovács, A.; Billen, P.; Cornet, I.; Wijnants, M.; Neyts, E.C. |
|
|
Title |
Modeling the physicochemical properties of natural deep eutectic solvents : a review |
Type |
A1 Journal article |
|
Year |
2020 |
Publication |
Chemsuschem |
Abbreviated Journal |
Chemsuschem |
|
|
Volume |
13 |
Issue |
15 |
Pages |
3789-3804 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Biochemical Wastewater Valorization & Engineering (BioWaVE) |
|
|
Abstract |
Natural deep eutectic solvents (NADES) are mixtures of naturally derived compounds with a significantly decreased melting point due to the specific interactions among the constituents. NADES have benign properties (low volatility, flammability, toxicity, cost) and tailorable physicochemical properties (by altering the type and molar ratio of constituents), hence they are often considered as a green alternative to common organic solvents. Modeling the relation between their composition and properties is crucial though, both for understanding and predicting their behavior. Several efforts were done to this end, yet this review aims at structuring the present knowledge as an outline for future research. First, we reviewed the key properties of NADES and relate them to their structure based on the available experimental data. Second, we reviewed available modeling methods applicable to NADES. At the molecular level, density functional theory and molecular dynamics allow interpreting density differences and vibrational spectra, and computation of interaction energies. Additionally, properties at the level of the bulk media can be explained and predicted by semi-empirical methods based on ab initio methods (COSMO-RS) and equation of state models (PC-SAFT). Finally, methods based on large datasets are discussed; models based on group contribution methods and machine learning. A combination of bulk media and dataset modeling allows qualitative prediction and interpretation of phase equilibria properties on the one hand, and quantitative prediction of melting point, density, viscosity, surface tension and refractive indices on the other hand. In our view, multiscale modeling, combining the molecular and macroscale methods, will strongly enhance the predictability of NADES properties and their interaction with solutes, yielding truly tailorable solvents to accommodate (bio)chemical reactions. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000541499100001 |
Publication Date |
2020-05-07 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1864-5631 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
8.4 |
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 8.4; 2020 IF: 7.226 |
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|
Call Number |
UA @ admin @ c:irua:168851 |
Serial |
6770 |
|
Permanent link to this record |
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Author |
Herrebout, D.; Bogaerts, A.; Gijbels, R. |
|
|
Title |
Modelleren van plasmas gebruikt voor de afzetting van dunne lagen |
Type |
A2 Journal article |
|
Year |
2004 |
Publication |
Chemie magazine |
Abbreviated Journal |
|
|
|
Volume |
|
Issue |
2 |
Pages |
34-38 |
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Keywords |
A2 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
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Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
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ISSN |
0379-7651 |
ISBN |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
|
Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:82302 |
Serial |
2149 |
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Permanent link to this record |
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Author |
Peng, L.; Kassotaki, E.; Liu, Y.; Sun, J.; Dai, X.; Pijuan, M.; Rodriguez-Roda, I.; Buttiglieri, G.; Ni, B.-J. |
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Title |
Modelling cometabolic biotransformation of sulfamethoxazole by an enriched ammonia oxidizing bacteria culture |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Chemical engineering science |
Abbreviated Journal |
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Volume |
173 |
Issue |
|
Pages |
465-473 |
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Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Antibiotics such as sulfamethoxazole (SFX) are environmentally hazardous after being released into the aquatic environment and challenges remain in the development of engineered prevention strategies. In this work, a mathematical model was developed to describe and evaluate cometabolic biotransformation of SFX and its transformation products (TPs) in an enriched ammonia oxidizing bacteria (AOB) culture. The growth-linked cometabolic biodegradation by AOB, non-growth transformation by AOB and nongrowth transformation by heterotrophs were considered in the model framework. The production of major TPs comprising 4-Nitro-SFX, Desamino-SFX and N-4-Acetyl-SFX was also specifically modelled. The validity of the model was demonstrated through testing against literature reported data from extensive batch tests, as well as from long-term experiments in a partial nitritation sequencing batch reactor (SBR) and in a combined SBR + membrane aerated biofilm reactor performing nitrification/denitrification. Modelling results revealed that the removal efficiency of SFX increased with the increase of influent ammonium concentration, whereas the influent organic matter, hydraulic retention time and solid retention time exerted a limited effect on SFX biodegradation with the removal efficiencies varying in a narrow range. The variation of influent SFX concentration had no impact on SFX removal efficiency. The established model framework enables interpretation of a range of experimental observations on SFX biodegradation and helps to identify the optimal conditions for efficient removal. (C) 2017 Elsevier Ltd. All rights reserved. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000411764200039 |
Publication Date |
2017-08-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
0009-2509 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
|
Open Access |
|
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|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ admin @ c:irua:146629 |
Serial |
8267 |
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Permanent link to this record |
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Author |
Bal, K.M.; Neyts, E.C. |
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Title |
Modelling molecular adsorption on charged or polarized surfaces: a critical flaw in common approaches |
Type |
A1 Journal article |
|
Year |
2018 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
|
Volume |
20 |
Issue |
13 |
Pages |
8456-8459 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
A number of recent computational material design studies based on density functional theory (DFT) calculations have put forward a new class of materials with electrically switchable chemical characteristics that can be exploited in the development of tunable gas storage and electrocatalytic applications. We find systematic flaws in almost every computational study of gas adsorption on polarized or charged surfaces, stemming from an improper and unreproducible treatment of periodicity, leading to very large errors of up to 3 eV in some cases. Two simple corrective procedures that lead to consistent results are proposed, constituting a crucial course correction to the research in the field. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000428779700007 |
Publication Date |
2018-03-12 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.123 |
Times cited |
8 |
Open Access |
OpenAccess |
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|
Notes |
K. M. B. is funded as PhD fellow (aspirant) of the FWO-Flanders (Research Foundation – Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government – department EWI. |
Approved |
Most recent IF: 4.123 |
|
|
Call Number |
PLASMANT @ plasmant @c:irua:150357 |
Serial |
4916 |
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Permanent link to this record |
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Author |
Aerts, A.; Follens, L.R.A.; Biermans, E.; Bals, S.; Van Tendeloo, G.; Loppinet, B.; Kirschhock, C.E.A.; Martens, J.A. |
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Title |
Modelling of synchrotron SAXS patterns of silicalite-1 zeolite during crystallization |
Type |
A1 Journal article |
|
Year |
2011 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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|
Volume |
13 |
Issue |
10 |
Pages |
4318-4325 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Synchrotron small angle X-ray scattering (SAXS) was used to characterize silicalite-1 zeolite crystallization from TEOS/TPAOH/water clear sol. SAXS patterns were recorded over a broad range of length scales, enabling the simultaneous monitoring of nanoparticles and crystals occurring at various stages of the synthesis. A simple two-population model accurately described the patterns. Nanoparticles were modeled by polydisperse coreshell spheres and crystals by monodisperse oblate ellipsoids. These models were consistent with TEM images. The SAXS results, in conjunction with in situ light scattering, showed that nucleation of crystals occurred in a short period of time. Crystals were uniform in size and shape and became increasingly anisotropic during growth. In the presence of nanoparticles, crystal growth was fast. During crystal growth, the number of nanoparticles decreased gradually but their size was constant. These observations suggested that the nanoparticles were growth units in an aggregative crystal growth mechanism. Crystals grown in the presence of nanoparticles developed a faceted habit and intergrowths. In the final stages of growth, nanoparticles were depleted. Concurrently, the crystal growth rate decreased significantly. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000287584700017 |
Publication Date |
2011-01-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.123 |
Times cited |
22 |
Open Access |
|
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|
Notes |
Fwo; Iap; Esteem 026019 |
Approved |
Most recent IF: 4.123; 2011 IF: 3.573 |
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Call Number |
UA @ lucian @ c:irua:87602 |
Serial |
2155 |
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Permanent link to this record |
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Author |
Van Alphen, S.; Hecimovic, A.; Kiefer, C.K.; Fantz, U.; Snyders, R.; Bogaerts, A. |
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Title |
Modelling post-plasma quenching nozzles for improving the performance of CO2 microwave plasmas |
Type |
A1 Journal article |
|
Year |
2023 |
Publication |
Chemical engineering journal |
Abbreviated Journal |
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|
Volume |
462 |
Issue |
|
Pages |
142217 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Given the ecological problems associated to the CO2 emissions of fossil fuels, plasma technology has gained
interest for conversion of CO2 into value-added products. Microwave plasmas operating at atmospheric pressure
have proven to be especially interesting, due to the high gas temperatures inside the reactor (i.e. up to 6000 K)
allowing for efficient thermal dissociation of CO2 into CO and O2. However, the performance of these high
temperature plasmas is limited by recombination of CO back into CO2 once the gas cools down in the afterglow.
In this work, we computationally investigated several quenching nozzles, developed and experimentally tested
by Hecimovic et al., [1] for their ability to quickly cool the gas after the plasma, thereby quenching the CO
recombination reactions. Using a 3D computational fluid dynamics model and a quasi-1D chemical kinetics
model, we reveal that a reactor without nozzle lacks gas mixing between hot gas in the center and cold gas near
the reactor walls. Especially at low flow rates, where there is an inherent lack of convective cooling due to the
low gas flow velocity, the temperature in the afterglow remains high (between 2000 and 3000 K) for a relatively
long time (in the 0.1 s range). As shown by our quasi-1D chemical kinetics model, this results in a important loss
of CO due to recombination reactions. Attaching a nozzle in the effluent of the reactor induces fast gas quenching
right after the plasma. Indeed, it introduces (i) more convective cooling by forcing cool gas near the walls to mix
with hot gas in the center of the reactor, as well as (ii) more conductive cooling through the water-cooled walls of
the nozzle. Our model shows that gas quenching and the suppression of recombination reactions have more
impact at low flow rates, where recombination is the most limiting factor in the conversion process. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
|
Wos |
000962382600001 |
Publication Date |
2023-03-03 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1385-8947 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
15.1 |
Times cited |
|
Open Access |
OpenAccess |
|
|
Notes |
This research was supported by the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023), the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No 810182 – SCOPE ERC Synergy project), and through long-term structural funding (Methusalem). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. |
Approved |
Most recent IF: 15.1; 2023 IF: 6.216 |
|
|
Call Number |
PLASMANT @ plasmant @c:irua:195889 |
Serial |
7250 |
|
Permanent link to this record |
|
|
|
|
Author |
Van Alphen, S.; Hecimovic, A.; Kiefer, C.K.; Fantz, U.; Snyders, R.; Bogaerts, A. |
|
|
Title |
Modelling post-plasma quenching nozzles for improving the performance of CO2 microwave plasmas |
Type |
A1 Journal article |
|
Year |
2023 |
Publication |
Chemical engineering journal |
Abbreviated Journal |
|
|
|
Volume |
462 |
Issue |
|
Pages |
142217 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Given the ecological problems associated to the CO2 emissions of fossil fuels, plasma technology has gained
interest for conversion of CO2 into value-added products. Microwave plasmas operating at atmospheric pressure
have proven to be especially interesting, due to the high gas temperatures inside the reactor (i.e. up to 6000 K)
allowing for efficient thermal dissociation of CO2 into CO and O2. However, the performance of these high
temperature plasmas is limited by recombination of CO back into CO2 once the gas cools down in the afterglow.
In this work, we computationally investigated several quenching nozzles, developed and experimentally tested
by Hecimovic et al., [1] for their ability to quickly cool the gas after the plasma, thereby quenching the CO
recombination reactions. Using a 3D computational fluid dynamics model and a quasi-1D chemical kinetics
model, we reveal that a reactor without nozzle lacks gas mixing between hot gas in the center and cold gas near
the reactor walls. Especially at low flow rates, where there is an inherent lack of convective cooling due to the
low gas flow velocity, the temperature in the afterglow remains high (between 2000 and 3000 K) for a relatively
long time (in the 0.1 s range). As shown by our quasi-1D chemical kinetics model, this results in a important loss
of CO due to recombination reactions. Attaching a nozzle in the effluent of the reactor induces fast gas quenching
right after the plasma. Indeed, it introduces (i) more convective cooling by forcing cool gas near the walls to mix
with hot gas in the center of the reactor, as well as (ii) more conductive cooling through the water-cooled walls of
the nozzle. Our model shows that gas quenching and the suppression of recombination reactions have more
impact at low flow rates, where recombination is the most limiting factor in the conversion process. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
|
Wos |
000962382600001 |
Publication Date |
2023-03-03 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1385-8947 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
15.1 |
Times cited |
|
Open Access |
OpenAccess |
|
|
Notes |
This research was supported by the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023), the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No 810182 – SCOPE ERC Synergy project), and through long-term structural funding (Methusalem). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. |
Approved |
Most recent IF: 15.1; 2023 IF: 6.216 |
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|
Call Number |
PLASMANT @ plasmant @c:irua:195889 |
Serial |
7259 |
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Permanent link to this record |
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Author |
Napierala, C.; Lepoittevin, C.; Edely, M.; Sauques, L.; Giovanelli, F.; Laffez, P.; Van Tendeloo, G. |
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Title |
Moderate pressure synthesis of rare earth nickelate with metal-insulator transition using polymeric precursors |
Type |
A1 Journal article |
|
Year |
2010 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
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Volume |
183 |
Issue |
7 |
Pages |
1663-1669 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
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Abstract |
Rare earth nickelates exhibit a reversible metalsemiconductor phase transition that is, in the infrared range, responsible for a thermo-optical contrast. The state of the art synthesis of these compounds usually requires high oxygen pressure to stabilize Ni in the oxidation state 3+. In this work, using polymeric precursor associated with moderate pressure annealing, we show that it is possible to obtain fully oxidized rare earth nickelate with metalinsulator transition. Using thermogravimetric analysis, X-ray diffraction and transmission electronic microscopy we compare different samples synthesized at different oxygen pressures and demonstrate their structural similarity. Thermo-optical properties were measured, in the infrared range, using reflectance measurements and confirmed the metalinsulator transition at 60 °C in both samples.TEM observations lead to the conclusion that the structure commonly obtained at 175 bar is perfectly observed in the 20 bar sample without major structural defects. The two samples exhibit a thermochromic behavior and thermo-optical properties of the two samples are equivalent. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000279711200028 |
Publication Date |
2010-05-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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ISSN |
0022-4596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.299 |
Times cited |
3 |
Open Access |
|
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Notes |
|
Approved |
Most recent IF: 2.299; 2010 IF: 2.261 |
|
|
Call Number |
UA @ lucian @ c:irua:83679 |
Serial |
2156 |
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Permanent link to this record |
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Author |
Filippousi, M.; Siafaka, P.I.; Amanatiadou, E.P.; Nanaki, S.G.; Nerantzaki, M.; Bikiaris, D.N.; Vizirianakis, I.S.; Van Tendeloo, G. |
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Title |
Modified chitosan coated mesoporous strontium hydroxyapatite nanorods as drug carriers |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Journal of materials chemistry B : materials for biology and medicine |
Abbreviated Journal |
J Mater Chem B |
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Volume |
3 |
Issue |
3 |
Pages |
5991-6000 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Mesoporous strontium hydroxyapatite (SrHAp) nanorods (NRs) have been successfully synthesized using a simple and efficient chemical route, i.e. the hydrothermal method. Structural and morphological characterization of the as-synthesized SrHAp NRs have been performed by transmission electron microscopy (TEM) and high angle annular dark field scanning transmission electron microscopy (HAADF-STEM). TEM and HAADF-STEM measurements of the NRs reveal the coexistence of longer and shorter particles with the length ranging from 50 nm to 400 nm and a diameter of about 20-40 nm. Electron tomography measurements of the NRs allow us to better visualize the mesopores and their facets. Two model drugs, hydrophobic risperidone and hydrophilic pramipexole, were loaded into the SrHAp NRs. These nanorods were coated using a modified chitosan (CS) with poly(2-hydroxyethyl methacrylate) (PHEMA), in order to encapsulate the drug-loaded SrHAp nanoparticles and reduce the cytotoxicity of the loaded materials. The drug release from neat and encapsulated SrHAp NRs mainly depends on the drug hydrophilicity. Importantly, although neat SrHAp nanorods exhibit some cytotoxicity against Caco-2 cells, the Cs-g-PHEMA-SrHAp drug-loaded nanorods show an acceptable cytocompatibility. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000358065100009 |
Publication Date |
2015-06-10 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2050-750X;2050-7518; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.543 |
Times cited |
24 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 4.543; 2015 IF: 4.726 |
|
|
Call Number |
c:irua:127131 |
Serial |
2161 |
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Permanent link to this record |
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Author |
Wang, J.; Zhang, K.; Kavak, S.; Bals, S.; Meynen, V. |
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Title |
Modifying the Stöber Process: Is the Organic Solvent Indispensable? |
Type |
A1 Journal Article |
|
Year |
2022 |
Publication |
Chemistry-A European Journal |
Abbreviated Journal |
Chem-Eur J |
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Volume |
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Issue |
|
Pages |
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Keywords |
A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; |
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Abstract |
The Stöber method is one of the most important and fundamental processes for the synthesis of inorganic (nano)materials but has the drawback of using a large amount of organic solvent. Herein, ethanol was used as an example to explore if the organic solvent in a typical Stöber method can be omitted. It was found that ethanol increases the particle size of the obtained silica spheres and aids the formation of uniform silica particles rather than forming a gel. Nevertheless, the results indicated that an organic solvent in the initial synthesis mixture is not indispensable. An initially immiscible synthesis method was discovered, which can replace the organic solvent-based Stöber method to successfully synthesize silica particles with the same size ranges as the original Stöber process without addition of organic solvents. Moreover, this process can be of further value for the extension to synthesis processes of other materials based on the Stöber process. |
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000898283500001 |
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2022-12-14 |
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0947-6539 |
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UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.3 |
Times cited |
3 |
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OpenAccess |
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Notes |
The authors are grateful to Alexander Vansant and Dr. Steven Mullens of VITO for their contributions to the DLS measurements in this paper. J.W acknowledges the State Scholarship funded by the China Scholarship Council (201806060123). K.Z acknowledges the EASiCHEM project funded by the Flemish Strategic Basic Research Program of the Catalisti cluster and Flanders Innovation & Entrepreneurship (HBC.2018.0484). S.K acknowledges the Flemish Fund for Scientific Research (FWO Flanders) through a PhD research grant (1181122N). |
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Most recent IF: 4.3 |
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EMAT @ emat @c:irua:191646 |
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7233 |
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