| Records |
| Author |
Osca, J.; Sorée, B. |
| Title |
Torque field and skyrmion motion by spin transfer torque in a quasi-2D interface in presence of strong spin-orbit interaction |
Type |
A1 Journal article |
| Year |
2021 |
Publication  |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
| Volume |
130 |
Issue |
13 |
Pages |
133903 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We investigate the torque field and skyrmion motion at an interface between a ferromagnet hosting a skyrmion and a material with a strong spin-orbit interaction. We analyze both semiconductor materials and topological insulators using a Hamiltonian model that includes a linear term. The spin torque-inducing current is considered to flow in the single band limit; therefore, a quantum model of current is used. Skyrmion motion due to spin transfer torque proves to be more difficult in the presence of a spin-orbit interaction in the case where only interface in-plane currents are present. However, edge effects in narrow nanowires can be used to drive the skyrmion motion and to exert a limited control on its motion direction. We also show the differences and similarities between torque fields due to electric current in the many and single band limits. Published under an exclusive license by AIP Publishing. |
| 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 |
000755090400003 |
Publication Date |
2021-10-07 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.068 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 2.068 |
| Call Number |
UA @ admin @ c:irua:186452 |
Serial |
7034 |
| Permanent link to this record |
| |
|
| |
| Author |
Karaaslan, Y.; Haskins, J.B.; Yapicioglu, H.; Sevik, C. |
| Title |
Influence of randomly distributed vacancy defects on thermal transport in two-dimensional group-III nitrides |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
| Volume |
129 |
Issue |
22 |
Pages |
224304 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Efficient thermal transport control is a fundamental issue for electronic device applications such as information, communication, and energy storage technologies in modern electronics in order to achieve desired thermal conditions. Structural defects in materials provide a mechanism to adjust the thermal transport properties of these materials on demand. In this context, the effect of structural defects on lattice thermal conductivities of two-dimensional hexagonal binary group-III nitride (XN, X = B, Al, and Ga) semiconductors is systematically investigated by means of classical molecular dynamics simulations performed with recently developed transferable inter-atomic potentials accurately describing defect energies. Here, two different Green-Kubo based approaches and another approach based on non-equilibrium molecular dynamics are compared in order to get an overall understanding. Our investigation clearly shows that defect concentrations of 3% decrease the thermal conductivity of systems containing these nitrites up to 95%. Results hint that structural defects can be used as effective adjustment parameters in controlling thermal transport properties in device applications associated with these materials. Published under an exclusive license by AIP Publishing. |
| 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 |
000692024300001 |
Publication Date |
2021-06-09 |
| Series Editor |
|
Series Title |
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Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.068 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 2.068 |
| Call Number |
UA @ admin @ c:irua:181618 |
Serial |
8096 |
| Permanent link to this record |
| |
|
| |
| Author |
Saiz, F.; Karaaslan, Y.; Rurali, R.; Sevik, C. |
| Title |
Interatomic potential for predicting the thermal conductivity of zirconium trisulfide monolayers with molecular dynamics |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
| Volume |
129 |
Issue |
15 |
Pages |
155105 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We present here a new interatomic potential parameter set to predict the thermal conductivity of zirconium trisulfide monolayers. The generated Tersoff-type force field is parameterized using data collected with first-principles calculations. We use non-equilibrium molecular dynamics simulations to predict the thermal conductivity. The generated parameters result in very good agreement in structural, mechanical, and dynamical parameters. The room temperature lattice thermal conductivity ( kappa) of the considered crystal is predicted to be kappa x x = 25.69Wm – 1K – 1 and kappa y y = 42.38Wm – 1K – 1, which both agree well with their corresponding first-principles values with a discrepancy of less than 5%. Moreover, the calculated kappa variation with temperature (200 and 400 K) are comparable within the framework of the accuracy of both first-principles and molecular dynamics simulations. |
| 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 |
000641993600001 |
Publication Date |
2021-04-19 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.068 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 2.068 |
| Call Number |
UA @ admin @ c:irua:178234 |
Serial |
8112 |
| Permanent link to this record |
| |
|
| |
| Author |
Sun, J.; Li, Y.; Karaaslan, Y.; Sevik, C.; Chen, Y. |
| Title |
Misfit dislocation structure and thermal boundary conductance of GaN/AlN interfaces |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
| Volume |
130 |
Issue |
3 |
Pages |
035301 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The structure and thermal boundary conductance of the wurtzite GaN/AlN (0001) interface are investigated using molecular dynamics simulation. Simulation results with three different empirical interatomic potentials have produced similar misfit dislocation networks and dislocation core structures. Specifically, the misfit dislocation network at the GaN/AlN interface is found to consist of pure edge dislocations with a Burgers vector of 1/3(1 (2) over bar 10) and the misfit dislocation core has an eight-atom ring structure. Although different interatomic potentials lead to different dislocation properties and thermal conductance values, all have demonstrated a significant effect of misfit dislocations on the thermal boundary conductance of the GaN/AlN (0001) interface. Published under an exclusive license by AIP Publishing. |
| 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 |
000694725800001 |
Publication Date |
2021-07-15 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.068 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 2.068 |
| Call Number |
UA @ admin @ c:irua:181623 |
Serial |
8254 |
| Permanent link to this record |
| |
|
| |
| Author |
Lu, A.K.A.; Pourtois, G.; Luisier, M.; Radu, I.P.; Houssa, M. |
| Title |
On the electrostatic control achieved in transistors based on multilayered MoS2 : a first-principles study |
Type |
A1 Journal article |
| Year |
2017 |
Publication |
Journal of applied physics |
Abbreviated Journal |
|
| Volume |
121 |
Issue |
4 |
Pages |
044505 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
In this work, the electrostatic control in metal-oxide-semiconductor field-effect transistors based on MoS2 is studied, with respect to the number of MoS2 layers in the channel and to the equivalent oxide thickness of the gate dielectric, using first-principles calculations combined with a quantum transport formalism. Our simulations show that a compromise exists between the drive current and the electrostatic control on the channel. When increasing the number of MoS2 layers, a degradation of the device performances in terms of subthreshold swing and OFF currents arises due to the screening of the MoS2 layers constituting the transistor channel. Published by AIP Publishing. |
| 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 |
000393480100030 |
Publication Date |
2017-01-26 |
| Series Editor |
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Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:152673 |
Serial |
8329 |
| Permanent link to this record |
| |
|
| |
| Author |
Sargin, G.O.; Sarikurt, S.; Sevincli, H.; Sevik, C. |
| Title |
The peculiar potential of transition metal dichalcogenides for thermoelectric applications : a perspective on future computational research |
Type |
A1 Journal article |
| Year |
2023 |
Publication |
Journal of applied physics |
Abbreviated Journal |
|
| Volume |
133 |
Issue |
15 |
Pages |
150902-150937 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The peculiar potential transition metal dichalcogenides in regard to sensor and device applications have been exhibited by both experimental and theoretical studies. The use of these materials, thermodynamically stable even at elevated temperatures, particularly in nano- and optoelectronic technology, is about to come true. On the other hand, the distinct electronic and thermal transport properties possessing unique coherency, which may result in higher thermoelectric efficiency, have also been reported. However, exploiting this potential in terms of power generation and cooling applications requires a deeper understanding of these materials in this regard. This perspective study, concentrated with this intention, summarizes thermoelectric research based on transition metal dichalcogenides from a broad perspective and also provides a general evaluation of future theoretical investigations inevitable to shed more light on the physics of electronic and thermal transport in these materials and to lead future experimental research. |
| 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 |
001079329000001 |
Publication Date |
2023-04-27 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.2 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.2; 2023 IF: 2.068 |
| Call Number |
UA @ admin @ c:irua:200351 |
Serial |
9105 |
| Permanent link to this record |
| |
|
| |
| Author |
Mehmonov, K.; Ergasheva, A.; Yusupov, M.; Khalilov, U. |
| Title |
The role of carbon monoxide in the catalytic synthesis of endohedral carbyne |
Type |
A1 Journal article |
| Year |
2023 |
Publication |
Journal of applied physics |
Abbreviated Journal |
|
| Volume |
134 |
Issue |
14 |
Pages |
144303-144307 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
The unique physical properties of carbyne, a novel carbon nanostructure, have attracted considerable interest in modern nanotechnology. While carbyne synthesis has been accomplished successfully using diverse techniques, the underlying mechanisms governing the carbon monoxide-dependent catalytic synthesis of endohedral carbyne remain poorly understood. In this simulation-based study, we investigate the synthesis of endohedral carbyne from carbon and carbon monoxide radicals in the presence of a nickel catalyst inside double-walled carbon nanotubes with a (5,5)@(10,10) structure. The outcome of our investigation demonstrates that the incorporation of the carbon atom within the Ni-n@(5,5)@(10,10) model system initiates the formation of an elongated carbon chain. In contrast, upon the introduction of carbon monoxide radicals, the growth of the carbyne chain is inhibited as a result of the oxidation of endohedral nickel clusters by oxygen atoms after the initial steps of nucleation. Our findings align with prior theoretical, simulation, and experimental investigations, reinforcing their consistency and providing valuable insights into the synthesis of carbyne-based nanodevices that hold promising potential for future advancements in nanotechnology. |
| 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 |
|
| Language |
|
Wos |
001083993400003 |
Publication Date |
2023-10-10 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
3.2 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.2; 2023 IF: 2.068 |
| Call Number |
UA @ admin @ c:irua:201233 |
Serial |
9106 |
| Permanent link to this record |
| |
|
| |
| Author |
Aerts, A.; Janssens, K.; Adams, F. |
| Title |
Trace-level microanalysis of Roman glass from Khirbet Qumran, Israel |
Type |
A1 Journal article |
| Year |
1999 |
Publication |
Journal of archaeological science |
Abbreviated Journal |
J Archaeol Sci |
| Volume |
26 |
Issue |
|
Pages |
883-891 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
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| Publisher |
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Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000082470800005 |
Publication Date |
2002-09-17 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0305-4403 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.602 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.602; 1999 IF: NA |
| Call Number |
UA @ admin @ c:irua:25299 |
Serial |
5881 |
| Permanent link to this record |
| |
|
| |
| Author |
Injuk, J.; Van Grieken, R. |
| Title |
Atmospheric concentrations and deposition of heavy metals over the North Sea: a literature review |
Type |
A1 Journal article |
| Year |
1995 |
Publication |
Journal of atmospheric chemistry |
Abbreviated Journal |
|
| Volume |
20 |
Issue |
|
Pages |
179-212 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
|
| 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 |
A1995RJ26500004 |
Publication Date |
2004-11-29 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0167-7764 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:12348 |
Serial |
7519 |
| Permanent link to this record |
| |
|
| |
| Author |
Smekens, A.; Godoi, R.H.M.; Berghmans, P.; Van Grieken, R. |
| Title |
Characterisation of soot emitted by domestic heating, aircraft and cars using diesel or biodiesel |
Type |
A1 Journal article |
| Year |
2005 |
Publication |
Journal of atmospheric chemistry |
Abbreviated Journal |
|
| Volume |
52 |
Issue |
1 |
Pages |
45-62 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
|
| Address |
|
| 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 |
000232793100003 |
Publication Date |
2005-10-21 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0167-7764 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:55211 |
Serial |
7601 |
| Permanent link to this record |
| |
|
| |
| Author |
Smekens, A.; Godoi, R.H.M.; Vervoort, M.; van Espen, P.; Potgieter-Vermaak, S.S.; Van Grieken, R. |
| Title |
Characterization of individual soot aggregates from different sources using image analysis |
Type |
A1 Journal article |
| Year |
2007 |
Publication |
Journal of atmospheric chemistry |
Abbreviated Journal |
|
| Volume |
56 |
Issue |
3 |
Pages |
211-223 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Chemometrics (Mitac 3) |
| 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 |
000245105900001 |
Publication Date |
2007-01-02 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0167-7764 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:63840 |
Serial |
7628 |
| Permanent link to this record |
| |
|
| |
| Author |
Ravindra, K.; Stranger, M.; Van Grieken, R. |
| Title |
Chemical characterization and multivariate analysis of atmospheric PM2.5 particles |
Type |
A1 Journal article |
| Year |
2008 |
Publication |
Journal of atmospheric chemistry |
Abbreviated Journal |
|
| Volume |
59 |
Issue |
3 |
Pages |
199-218 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
The new European Council Directive (PE-CONS 3696/07) frames the inhalable (PM10) and fine particles (PM2.5) on priority to chemically characterize these fractions in order to understand their possible relation with health effects. Considering this, PM2.5 was collected during four different seasons to evaluate the relative abundance of bulk elements (Cl, S, Si, Al, Br, Cu, Fe, Ti, Ca, K, Pb, Zn, Ni, Mn, Cr and V) and water soluble ions (F−, Cl−, NO2 −, NO3 −, SO4 2−, Na+, NH4 +, Ca2+ and Mg2+) over Menen, a Belgian city near the French border. The air quality over Menen is influenced by industrialized regions on both sides of the border. The most abundant ionic species were NO3 −, SO4 2− and NH4 +, and they showed distinct seasonal variation. The elevated levels of NO3 − during spring and summer were found to be related to the larger availability of the NOx precursor. The various elemental species analyzed were distinguished into crustal and anthropogenic source categories. The dominating elements were S and Cl in the PM2.5 particles. The anthropogenic fraction (e.g. Zn, Pb, and Cu) shows a more scattered abundance. Furthermore, the ions and elemental data were also processed using principal component analysis and cluster analysis to identify their sources and chemistry. These approach identifies anthropogenic (traffic and industrial) emissions as a major source for fine particles. The variations in the natural/anthropogenic fractions of PM2.5 were also found to be a function of meteorological conditions as well as of long-range transport of air masses from the industrialized regions of the continent. |
| 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 |
|
| Language |
|
Wos |
000258087700004 |
Publication Date |
2008-07-08 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0167-7764 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:70640 |
Serial |
7643 |
| Permanent link to this record |
| |
|
| |
| Author |
Hoornaert, S.; Godoi, R.H.M.; Van Grieken, R. |
| Title |
Elemental and single particle aerosol characterisation at a background station in Kazakhstan |
Type |
A1 Journal article |
| Year |
2004 |
Publication |
Journal of atmospheric chemistry |
Abbreviated Journal |
|
| Volume |
48 |
Issue |
|
Pages |
301-315 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
|
| Address |
|
| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
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Editor |
|
| Language |
|
Wos |
000224389700006 |
Publication Date |
2004-10-12 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0167-7764 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:49509 |
Serial |
7884 |
| Permanent link to this record |
| |
|
| |
| Author |
Eltayeb, M.A.H.; Injuk, J.; Maenhaut, W.; Van Grieken, R.E. |
| Title |
Elemental composition of mineral aerosol generated from Sudan Sahara sand |
Type |
A1 Journal article |
| Year |
2001 |
Publication |
Journal of atmospheric chemistry |
Abbreviated Journal |
|
| Volume |
40 |
Issue |
|
Pages |
247-273 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
|
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
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Editor |
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| Language |
|
Wos |
000171535300003 |
Publication Date |
2002-12-23 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0167-7764 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:36088 |
Serial |
7890 |
| Permanent link to this record |
| |
|
| |
| Author |
de Bock, L.A.; Joos, P.E.; Noone, K.J.; Pockalny, R.A.; Van Grieken, R.E. |
| Title |
Single particle analysis of aerosols, observed in the marine boundary layer during the Monterey Area Ship Tracks Experiment (MAST), with respect to cloud droplet formation |
Type |
A1 Journal article |
| Year |
2000 |
Publication |
Journal of atmospheric chemistry |
Abbreviated Journal |
|
| Volume |
37 |
Issue |
|
Pages |
299-329 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| 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 |
|
Wos |
000089349400005 |
Publication Date |
2002-12-22 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0167-7764 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:31674 |
Serial |
8531 |
| Permanent link to this record |
| |
|
| |
| Author |
Hoornaert, S.; Godoi, R.H.M.; Van Grieken, R. |
| Title |
Single particle characterisation of the aerosol in the marine boundary layer and free troposphere over Tenerife, NE Atlantic, during ACE-2 |
Type |
A1 Journal article |
| Year |
2003 |
Publication |
Journal of atmospheric chemistry |
Abbreviated Journal |
|
| Volume |
46 |
Issue |
|
Pages |
271-293 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000186253500003 |
Publication Date |
2003-11-04 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0167-7764 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:43521 |
Serial |
8539 |
| Permanent link to this record |
| |
|
| |
| Author |
Evangelista, H.; Maldonado, J.; Godoi, R.H.M.; Pereira, E.B.; Koch, D.; Tanizaki-Fonseca, K.; Van Grieken, R.; Sampaio, M.; Setzer, A.; Alencar, A.; Gonçalves, S.C. |
| Title |
Sources and transport of urban and biomass burning aerosol black carbon at the South-West Atlantic coast |
Type |
A1 Journal article |
| Year |
2007 |
Publication |
Journal of atmospheric chemistry |
Abbreviated Journal |
|
| Volume |
56 |
Issue |
3 |
Pages |
225-238 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000245105900002 |
Publication Date |
2007-01-02 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0167-7764 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:63841 |
Serial |
8561 |
| Permanent link to this record |
| |
|
| |
| Author |
Abakumov, M.A.; Semkina, A.S.; Skorikov, A.S.; Vishnevskiy, D.A.; Ivanova, A.V.; Mironova, E.; Davydova, G.A.; Majouga, A.G.; Chekhonin, V.P. |
| Title |
Toxicity of iron oxide nanoparticles : size and coating effects |
Type |
A1 Journal article |
| Year |
2018 |
Publication |
Journal of biochemical and molecular toxicology |
Abbreviated Journal |
|
| Volume |
32 |
Issue |
12 |
Pages |
e22225 |
| Keywords |
A1 Journal article; Pharmacology. Therapy; Electron microscopy for materials research (EMAT) |
| Abstract |
Toxicological research of novel nanomaterials is a major developmental step of their clinical approval. Since iron oxide magnetic nanoparticles have a great potential in cancer treatment and diagnostics, the investigation of their toxic properties is very topical. In this paper we synthesized bovine serum albumin-coated iron oxide nanoparticles with different sizes and their polyethylene glycol derivative. To prove high biocompatibility of obtained nanoparticles the number of in vitro toxicological tests on human fibroblasts and U251 glioblastoma cells was performed. It was shown that albumin nanoparticles' coating provides a stable and biocompatible shell and prevents cytotoxicity of magnetite core. On long exposure times (48 hours), cytotoxicity of iron oxide nanoparticles takes place due to free radical production, but this toxic effect may be neutralized by using polyethylene glycol modification. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000452532300008 |
Publication Date |
2018-10-06 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1095-6670 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:156269 |
Serial |
8684 |
| Permanent link to this record |
| |
|
| |
| Author |
Peeters, M.; Compernolle, T.; Van Passel, S. |
| Title |
Leasing out unused meeting room capacity to reduce future office space needs : a case study of The Hague, Netherlands |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal of building engineering |
Abbreviated Journal |
|
| Volume |
44 |
Issue |
|
Pages |
102953 |
| Keywords |
A1 Journal article; Economics; Engineering sciences. Technology; Economics; Engineering Management (ENM) |
| Abstract |
Meeting rooms are reserved 30% of working hours but only used for 20% of that time. By implementing a strategy where the available capacity is leased to the wider market rather than just the building users, there is a positive impact on the economic, environmental, and social factors of the building and its surroundings. This study uses the building 'The Globe' in The Hague as a case study, and then projects the results to the entire city. In case of The Globe, implementing a lease out strategy achieves a reduction of 36% of the annual rent of the meeting rooms to the building's tenant. The owner benefits from a revenue increase of 12.5%, with the same operational expenses (except the reservation system), leading to a proportional higher valuation of the building. Annual energy consumption may be lowered by 6.2%. This study contributes to the literature by considering the total benefits that could be obtained by more efficient use of office space that is currently underused. The application of technology generates added value for economic, environmental, and social factors. These factors are important in real estate as they (among others) have a direct link to the Environmental, Social and Governance (ESG) analysis that investors make before proceeding with an investment. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000701698300003 |
Publication Date |
2021-07-05 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2352-7102 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
|
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:182469 |
Serial |
6936 |
| Permanent link to this record |
| |
|
| |
| Author |
Ma, R.; He, Y.; Feng, J.; Hu, Z.-Y.; Van Tendeloo, G.; Li, D. |
| Title |
A facile synthesis of Ag@PdAg core-shell architecture for efficient purification of ethene feedstock |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Journal of catalysis |
Abbreviated Journal |
|
| Volume |
369 |
Issue |
|
Pages |
440-449 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Precise control of elemental configurations within multimetallic nanoparticles could enable access to functional nanomaterials with significant performance benefits. Here, we present a one-pot synthesis of supported Ag@PdAg core-shell catalyst with an ordered PdAg alloy shell and an Ag core. Both the relative reduction potential and ratio of metal precursors are essential for this synthesis strategy. The distinguished properties of Ag@PdAg, particularly the electronic structure, indicates the existence of electron modification not only between Pd and Ag on PdAg shell, but between Ag core and alloy shell. The Ag@PdAg catalyst displays 97% ethene yield in the partial hydrogenation of acetylene, which is 2.0 and 8.1 times that of over PdAg alloy and pure Pd catalysts, and this is the most selective catalyst reported to data under industrial evaluation conditions. Moreover, this core-shell structure exhibits preferable stability with comparison to PdAg alloy catalyst. The facile synthesis of core-shell architecture with alloy shell structure provides a new platform for efficient catalytic transfer of chemical resource. (C) 2018 Elsevier Inc. All rights reserved. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000460711700045 |
Publication Date |
2018-12-11 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-9517 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:181261 |
Serial |
6848 |
| Permanent link to this record |
| |
|
| |
| Author |
Kummamuru, N.B.; Eimer, D.A.; Idris, Z. |
| Title |
Viscosity measurement and correlation of unloaded and CO₂-loaded aqueous solutions of N-methyldiethanolamine + 2-amino-2-methyl-1-propanol |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Journal Of Chemical And Engineering Data |
Abbreviated Journal |
J Chem Eng Data |
| Volume |
65 |
Issue |
6 |
Pages |
3072-3078 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
This work contributes to new and complementary experimental viscosity data for blended amine mixtures of aqueous N-methyldiethanolamine + 2-amino-2-methyl-1-propanol (MDEA + AMP) solutions with and without CO2 at different temperatures and mass fractions. For the unloaded MDEA + AMP solutions, measurements were conducted with total amine mass fractions ranging from 0.30 to 0.60. In the case of CO2-loaded aqueous MDEA + AMP solutions, experiments were performed at CO2 loadings ranging from 0.11 to 0.80. Proposed correlations were used to represent viscosity at the unloaded and CO2-loaded solutions within experimental uncertainty. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000541740100016 |
Publication Date |
2020-05-18 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-9568; 1520-5134 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.6 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.6; 2020 IF: 2.323 |
| Call Number |
UA @ admin @ c:irua:180363 |
Serial |
8737 |
| Permanent link to this record |
| |
|
| |
| Author |
Bal, K.M.; Neyts, E.C. |
| Title |
Extending and validating bubble nucleation rate predictions in a Lennard-Jones fluid with enhanced sampling methods and transition state theory |
Type |
A1 Journal article |
| Year |
2022 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
157 |
Issue |
18 |
Pages |
184113-10 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
We calculate bubble nucleation rates in a Lennard-Jones fluid through explicit molecular dynamics simulations. Our approach-based on a recent free energy method (dubbed reweighted Jarzynski sampling), transition state theory, and a simple recrossing correction-allows us to probe a fairly wide range of rates in several superheated and cavitation regimes in a consistent manner. Rate predictions from this approach bridge disparate independent literature studies on the same model system. As such, we find that rate predictions based on classical nucleation theory, direct brute force molecular dynamics simulations, and seeding are consistent with our approach and one another. Published rates derived from forward flux sampling simulations are, however, found to be outliers. This study serves two purposes: First, we validate the reliability of common modeling techniques and extrapolation approaches on a paradigmatic problem in materials science and chemical physics. Second, we further test our highly generic recipe for rate calculations, and establish its applicability to nucleation processes. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000885260600002 |
Publication Date |
2022-11-14 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.4 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 4.4 |
| Call Number |
UA @ admin @ c:irua:192076 |
Serial |
7266 |
| Permanent link to this record |
| |
|
| |
| Author |
Bal, K.M. |
| Title |
Nucleation rates from small scale atomistic simulations and transition state theory |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
155 |
Issue |
14 |
Pages |
144111 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
The evaluation of nucleation rates from molecular dynamics trajectories is hampered by the slow nucleation time scale and impact of finite size effects. Here, we show that accurate nucleation rates can be obtained in a very general fashion relying only on the free energy barrier, transition state theory, and a simple dynamical correction for diffusive recrossing. In this setup, the time scale problem is overcome by using enhanced sampling methods, in casu metadynamics, whereas the impact of finite size effects can be naturally circumvented by reconstructing the free energy surface from an appropriate ensemble. Approximations from classical nucleation theory are avoided. We demonstrate the accuracy of the approach by calculating macroscopic rates of droplet nucleation from argon vapor, spanning 16 orders of magnitude and in excellent agreement with literature results, all from simulations of very small (512 atom) systems. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000755502100008 |
Publication Date |
2021-09-30 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.965 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 2.965 |
| Call Number |
UA @ admin @ c:irua:184937 |
Serial |
8320 |
| Permanent link to this record |
| |
|
| |
| Author |
Sui, Y.; Vlaeminck, S.E. |
| Title |
Effects of salinity, pH and growth phase on the protein productivity by Dunaliella salina |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Journal of chemical technology and biotechnology |
Abbreviated Journal |
|
| Volume |
94 |
Issue |
4 |
Pages |
1032-1040 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
BACKGROUND Microalgae have long been adopted for use as human food, animal feed and high‐value products. For carotenogenesis, Dunaliella salina is one of the most studied microalgae, yet its protein synthesis has been limitedly reported. In this study, D. salina was cultivated at different NaCl and pH levels to optimize its protein productivity. RESULTS The biomass protein content followed an increasedecrease pattern throughout the growth phases, with a maximum in the exponential phase (6080% over ash‐free dry weight). Adversely, the biomass pigment contents were at relatively stable levels (around 0.5% carotenoids, 1.3% chlorophyll a and 0.5% chlorophyll b over ash‐free dry weight). Among the tested conditions (13 mol L−1 salinity, pH 7.59.5), the highest protein productivity (43.5 mg L−1 day−1) was achieved at 2 mol L−1 salinity and pH 7.5 during the exponential phase, which surpassed others by 1697%. Additionally, table salts were tested to be equivalent and cost‐efficient salt sources for the growth medium. CONCLUSION This study highlighted the suitability of D. salina as a protein source, providing guidelines for 70% cheaper medium formulation in the lab and for maximum protein productivity at larger scale. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000461237300004 |
Publication Date |
2018-10-16 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0268-2575; 1097-4660 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:157955 |
Serial |
7849 |
| Permanent link to this record |
| |
|
| |
| Author |
Yang, Z.; Zhu, W.; Yu, D.; Bo, Y.; Li, J. |
| Title |
Enhanced carbon and nitrogen removal performance of simultaneous anammox and denitrification (SAD) with mannitol addition treating saline wastewater |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Journal of chemical technology and biotechnology |
Abbreviated Journal |
|
| Volume |
94 |
Issue |
2 |
Pages |
377-388 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
BACKGROUND Simultaneous anammox and denitrification (SAD) can remove carbon and nitrogen. However, its performance is suppressed under saline surroundings. In this work, mannitol was used to enhance a SAD process treating saline wastewater. RESULTS The optimum carbon and nitrogen removal was achieved at 0.2 mmol L-1 mannitol, during which ammonium removal efficiency (ARE), nitrite removal efficiency (NRE) and chemical oxygen demand (COD) removal efficiency were 96.95%, 93.70% and 90.05%, respectively. The maximum ammonium removal rate (ARR), nitrite removal rate (NRR) and the specific anammox activity (SAA) were increased by 25.49%, 55.84% and 33.83% with optimum addition (0.2 mmol L-1 mannitol) respectively. The diameter of sludge was enlarged with the addition of mannitol (<= 0.2 mmol L-1). The Tseng-Wayman model was more suitable to simulate the whole SAD process. The modified logistic model, the modified Boltzman model and the modified Gompertz model were all appropriate to describe nitrogen removal in a typical cycle with the addition of mannitol. CONCLUSION Mannitol was effective in enhancing a SAD process treating saline wastewater, and maximum nitrogen removal was achieved at mannitol = 0.2 mmol L-1. The Tseng-Wayman model satisfactorily predicted the whole SAD process treating saline wastewater with mannitol addition. (c) 2018 Society of Chemical Industry |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000455262100004 |
Publication Date |
2018-07-26 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0268-2575; 1097-4660 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:156712 |
Serial |
7911 |
| Permanent link to this record |
| |
|
| |
| Author |
Tchakoua, T.; Gerrits, N.; Smeets, E.W.F.; Kroes, G.-J. |
| Title |
SBH17 : benchmark database of barrier heights for dissociative chemisorption on transition metal surfaces |
Type |
A1 Journal article |
| Year |
2023 |
Publication |
Journal of chemical theory and computation |
Abbreviated Journal |
|
| Volume |
19 |
Issue |
1 |
Pages |
245-270 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Accurate barriers for rate controlling elementary reactions on metal surfaces are key to understanding, controlling, and predicting the rate of heterogeneously catalyzed processes. While barrier heights for gas phase reactions have been extensively benchmarked, dissociative chemisorption barriers for the reactions of molecules on metal surfaces have received much less attention. The first database called SBH10 and containing 10 entries was recently constructed based on the specific reaction parameter approach to density functional theory (SRP-DFT) and experimental results. We have now constructed a new and improved database (SBH17) containing 17 entries based on SRP-DFT and experiments. For this new SBH17 benchmark study, we have tested three algorithms (high, medium, and light) for calculating barrier heights for dissociative chemisorption on metals, which we have named for the amount of computational effort involved in their use. We test the performance of 14 density functionals at the GGA, GGA+vdW-DF, and meta-GGA rungs. Our results show that, in contrast with the previous SBH10 study where the BEEF-vdW-DF2 functional seemed to be most accurate, the workhorse functional PBE and the MS2 density functional are the most accurate of the GGA and meta-GGA functionals tested. Of the GGA+vdW functionals tested, the SRP32-vdW-DF1 functional is the most accurate. Additionally, we found that the medium algorithm is accurate enough for assessing the performance of the density functionals tested, while it avoids geometry optimizations of minimum barrier geometries for each density functional tested. The medium algorithm does require metal lattice constants and interlayer distances that are optimized separately for each functional. While these are avoided in the light algorithm, this algorithm is found not to give a reliable description of functional performance. The combination of relative ease of use and demonstrated reliability of the medium algorithm will likely pave the way for incorporation of the SBH17 database in larger databases used for testing new density functionals and electronic structure methods. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000903286100001 |
Publication Date |
2022-12-19 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1549-9618 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
5.5 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 5.5; 2023 IF: 5.245 |
| Call Number |
UA @ admin @ c:irua:193426 |
Serial |
7274 |
| Permanent link to this record |
| |
|
| |
| Author |
Bal, K.M. |
| Title |
Reweighted Jarzynski sampling : acceleration of rare events and free energy calculation with a bias potential learned from nonequilibrium work |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Chemical Theory And Computation |
Abbreviated Journal |
J Chem Theory Comput |
| Volume |
17 |
Issue |
11 |
Pages |
6766-6774 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
We introduce a simple enhanced sampling approach for the calculation of free energy differences and barriers along a one-dimensional reaction coordinate. First, a small number of short nonequilibrium simulations are carried out along the reaction coordinate, and the Jarzynski equality is used to learn an approximate free energy surface from the nonequilibrium work distribution. This free energy estimate is represented in a compact form as an artificial neural network and used as an external bias potential to accelerate rare events in a subsequent molecular dynamics simulation. The final free energy estimate is then obtained by reweighting the equilibrium probability distribution of the reaction coordinate sampled under the influence of the external bias. We apply our reweighted Jarzynski sampling recipe to four processes of varying scales and complexities.spanning chemical reaction in the gas phase, pair association in solution, and droplet nucleation in supersaturated vapor. In all cases, we find reweighted Jarzynski sampling to be a very efficient strategy, resulting in rapid convergence of the free energy to high precision. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000718183600008 |
Publication Date |
2021-10-29 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1549-9618 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
5.245 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 5.245 |
| Call Number |
UA @ admin @ c:irua:184676 |
Serial |
8479 |
| Permanent link to this record |
| |
|
| |
| Author |
Lemberge, P.; Deraedt, I.; Janssens, K.; van Espen, P. |
| Title |
Quantitative analysis of 16-17th century archaeological glass vessels using PLS regression of EPXMA and μ-XRF data |
Type |
A1 Journal article |
| Year |
2000 |
Publication |
Journal of chemometrics |
Abbreviated Journal |
J Chemometr |
| Volume |
14 |
Issue |
|
Pages |
751-763 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Chemometrics (Mitac 3) |
| 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 |
|
Wos |
000090065100026 |
Publication Date |
2002-09-10 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0886-9383 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.884 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 1.884; 2000 IF: 2.081 |
| Call Number |
UA @ admin @ c:irua:32405 |
Serial |
5793 |
| Permanent link to this record |
| |
|
| |
| Author |
Mao, D.; Lookman, R.; van de Weghe, H.; Vanermen, G.; de Brucker, N.; Diels, L. |
| Title |
Aqueous solubility calculation for petroleum mixtures in soil using comprehensive two-dimensional gas chromatography analysis data |
Type |
A1 Journal article |
| Year |
2009 |
Publication |
Journal of chromatography : A |
Abbreviated Journal |
|
| Volume |
1216 |
Issue |
14 |
Pages |
2873-2880 |
| Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
An assessment of aqueous solubility (leaching potential) of soil contaminations with petroleum hydrocarbons (TPH) is important in the context of the evaluation of (migration) risks and soil/groundwater remediation. Field measurements using monitoring wells often overestimate real TPH concentrations in case of presence of pure oil in the screened interval of the well. This paper presents a method to calculate TPH equilibrium concentrations in groundwater using soil analysis by high-performance liquid chromatography followed by comprehensive two-dimensional gas chromatography (HPLCGCXGC). The oil in the soil sample is divided into 79 defined hydrocarbon fractions on two GCXGC color plots. To each of these fractions a representative water solubility is assigned. Overall equilibrium water solubility of the non-aqueous phase liquid (NAPL) present in the sample and the water phase's chemical composition (in terms of the 79 fractions defined) are then calculated using Raoult's law. The calculation method was validated using soil spiked with 13 different TPH mixtures and 1 field-contaminated soil. Measured water solubilities using a column recirculation equilibration experiment agreed well to calculated equilibrium concentrations and water phase TPH composition. |
| 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 |
000264730900020 |
Publication Date |
2008-08-27 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-9673 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:76414 |
Serial |
7492 |
| Permanent link to this record |
| |
|
| |
| Author |
Mao, D.; Lookman, R.; van de Weghe, H.; Vanermen, G.; de Brucker, N.; Diels, L. |
| Title |
Detailed analysis of petroleum hydrocarbon attenuation in biopiles by high-performance liquid chromatography followed by comprehensive two-dimensional gas chromatography |
Type |
A1 Journal article |
| Year |
2009 |
Publication |
Journal of chromatography : A |
Abbreviated Journal |
|
| Volume |
1216 |
Issue |
9 |
Pages |
1524-1527 |
| Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
Enhanced bioremediation of petroleum hydrocarbons in two biopiles was quantified by high-performance liquid chromatography (HPLC) followed by comprehensive two-dimensional gas chromatography (GCXGC). The attenuation of 34 defined hydrocarbon classes was calculated by HPLCGCXGC analysis of representative biopile samples at start-up and after 18 weeks of biopile operation. In general, a-cyclic alkanes were most efficiently removed from the biopiles, followed by monoaromatic hydrocarbons. Cycloalkanes and polycyclic aromatic hydrocarbons (PAHs) were more resistant to degradation. A-cyclic biomarkers farnesane, trimethyl-C13, norpristane, pristane and phytane dropped to only about 10% of their initial concentrations. On the other hand, C29C31 hopane concentrations remained almost unaltered after 18 weeks of biopile operation, confirming their resistance to biodegradation. They are thus reliable indicators to estimate attenuation potential of petroleum hydrocarbons in biopile processed soils. |
| 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 |
|
| Language |
|
Wos |
000263610500035 |
Publication Date |
2009-01-07 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-9673 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:76320 |
Serial |
7769 |
| Permanent link to this record |
