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Records |
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Author |
Zou, Y.-C.; Mogg, L.; Clark, N.; Bacaksiz, C.; Milanovic, S.; Sreepal, V.; Hao, G.-P.; Wang, Y.-C.; Hopkinson, D.G.; Gorbachev, R.; Shaw, S.; Novoselov, K.S.; Raveendran-Nair, R.; Peeters, F.M.; Lozada-Hidalgo, M.; Haigh, S.J. |
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Title |
Ion exchange in atomically thin clays and micas |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Nature Materials |
Abbreviated Journal |
Nat Mater |
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Volume |
20 |
Issue |
12 |
Pages |
1677-1682 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The physical properties of clays and micas can be controlled by exchanging ions in the crystal lattice. Atomically thin materials can have superior properties in a range of membrane applications, yet the ion-exchange process itself remains largely unexplored in few-layer crystals. Here we use atomic-resolution scanning transmission electron microscopy to study the dynamics of ion exchange and reveal individual ion binding sites in atomically thin and artificially restacked clays and micas. We find that the ion diffusion coefficient for the interlayer space of atomically thin samples is up to 10(4) times larger than in bulk crystals and approaches its value in free water. Samples where no bulk exchange is expected display fast exchange at restacked interfaces, where the exchanged ions arrange in islands with dimensions controlled by the moire superlattice dimensions. We attribute the fast ion diffusion to enhanced interlayer expandability resulting from weaker interlayer binding forces in both atomically thin and restacked materials. This work provides atomic scale insights into ion diffusion in highly confined spaces and suggests strategies to design exfoliated clay membranes with enhanced performance. Layered clays are of interest for membranes and many other applications but their ion-exchange dynamics remain unexplored in atomically thin materials. Here, using electron microscopy, it is found that the ion diffusion for few-layer two-dimensional clays approaches that of free water and that superlattice cation islands can form in twisted and restacked materials. |
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Place of Publication |
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Wos |
000689664000001 |
Publication Date |
2021-09-21 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
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ISSN |
1476-1122; 1476-4660 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
39.737 |
Times cited |
2 |
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 39.737 |
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Call Number |
UA @ admin @ c:irua:181691 |
Serial |
6999 |
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Permanent link to this record |
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Author |
Zhou, Z.; Tan, Y.; Yang, Q.; Bera, A.; Xiong, Z.; Yagmurcukardes, M.; Kim, M.; Zou, Y.; Wang, G.; Mishchenko, A.; Timokhin, I.; Wang, C.; Wang, H.; Yang, C.; Lu, Y.; Boya, R.; Liao, H.; Haigh, S.; Liu, H.; Peeters, F.M.; Li, Y.; Geim, A.K.; Hu, S. |
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Title |
Gas permeation through graphdiyne-based nanoporous membranes |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Nature communications |
Abbreviated Journal |
Nat Commun |
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Volume |
13 |
Issue |
1 |
Pages |
4031-4036 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Nanoporous membranes based on two dimensional materials are predicted to provide highly selective gas transport in combination with extreme permeance. Here we investigate membranes made from multilayer graphdiyne, a graphene-like crystal with a larger unit cell. Despite being nearly a hundred of nanometers thick, the membranes allow fast, Knudsen-type permeation of light gases such as helium and hydrogen whereas heavy noble gases like xenon exhibit strongly suppressed flows. Using isotope and cryogenic temperature measurements, the seemingly conflicting characteristics are explained by a high density of straight-through holes (direct porosity of similar to 0.1%), in which heavy atoms are adsorbed on the walls, partially blocking Knudsen flows. Our work offers important insights into intricate transport mechanisms playing a role at nanoscale. |
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Wos |
000918423100001 |
Publication Date |
2022-07-12 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
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ISSN |
2041-1723 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
16.6 |
Times cited |
21 |
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 16.6 |
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Call Number |
UA @ admin @ c:irua:194402 |
Serial |
7308 |
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Permanent link to this record |
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Author |
Kourmoulakis, G.; Michail, A.; Paradisanos, I.; Marie, X.; Glazov, M.M.; Jorissen, B.; Covaci, L.; Stratakis, E.; Papagelis, K.; Parthenios, J.; Kioseoglou, G. |
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Title |
Biaxial strain tuning of exciton energy and polarization in monolayer WS2 |
Type |
A1 Journal Article |
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Year |
2023 |
Publication |
Applied Physics Letters |
Abbreviated Journal |
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Volume |
123 |
Issue |
22 |
Pages |
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Keywords |
A1 Journal Article; Condensed Matter Theory (CMT) ; |
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Abstract |
We perform micro-photoluminescence and Raman experiments to examine the impact of biaxial tensile strain on the optical properties of WS2 monolayers. A strong shift on the order of −130 meV per % of strain is observed in the neutral exciton emission at room temperature. Under near-resonant excitation, we measure a monotonic decrease in the circular polarization degree under the applied strain. We experimentally separate the effect of the strain-induced energy detuning and evaluate the pure effect coming from the biaxial strain. The analysis shows that the suppression of the circular polarization degree under the biaxial strain is related to an interplay of energy and polarization relaxation channels as well as to variations in the exciton oscillator strength affecting the long-range exchange interaction. |
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Corporate Author |
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Place of Publication |
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Wos |
001124156400003 |
Publication Date |
2023-11-27 |
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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 ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
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ISSN |
0003-6951 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
4 |
Times cited |
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Open Access |
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Notes |
Hellenic Foundation for Research and Innovation, HFRI-FM17-3034 ; |
Approved |
Most recent IF: 4; 2023 IF: 3.411 |
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Call Number |
CMT @ cmt @c:irua:202178 |
Serial |
8991 |
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Permanent link to this record |
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Author |
Martinez-Villarreal, S.; Breitenstein, A.; Nimmegeers, P.; Perez Saura, P.; Hai, B.; Asomaning, J.; Eslami, A.A.; Billen, P.; Van Passel, S.; Bressler, D.C.; Debecker, D.P.; Remacle, C.; Richel, A. |
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Title |
Drop-in biofuels production from microalgae to hydrocarbons : microalgal cultivation and harvesting, conversion pathways, economics and prospects for aviation |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Biomass & Bioenergy |
Abbreviated Journal |
Biomass Bioenerg |
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Volume |
165 |
Issue |
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Pages |
106555-22 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Engineering Management (ENM); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS) |
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Abstract |
In the last few years, governments all around the world have agreed upon migrating towards carbon-neutral economies as a strategy for restraining the effects of climate change. A major obstacle limiting this achievement is greenhouse gases emissions, for which the aviation sector is a key contributor because of its dependence on fossil fuels. As an alternative, biofuels with similar characteristics to current fossil-fuels and fully compatible with the existing petroleum infrastructure (i.e., drop-in biofuels) are being developed. In this regard, microalgae are a promising feedstock thanks to, among other aspects, their potential for lipid accumulation. This review outlines the development status, opportunities, and challenges of different technologies that are capable of or applicable to transform microalgae into aviation fuels. To this effect, a baseline of the existing jet fuels and the requirements for potential aviation biofuels is initially presented. Then, microalgae production and valorization techniques are discussed with an emphasis on the thermochemical pathways. Finally, an assessment of the present techno-economic feasibility of microalgae-derived aviation fuels is discussed, along with the authors’ point of view on the suitability of these techniques. Further developments are needed to reduce the costs of cultivation and harvesting of microalgae, and a biorefinery approach might improve the economics of the overall process. In addition, while each of the conversion routes described has its advantages and drawbacks, they converge upon the need of optimizing the deoxygenation techniques and the proportion of the suitable type of hydrocarbons that match fuel requirements. |
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Wos |
000861095400001 |
Publication Date |
2022-08-30 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
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ISSN |
0961-9534 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 6 |
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Call Number |
UA @ admin @ c:irua:189953 |
Serial |
7354 |
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Permanent link to this record |
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Author |
Surmenev, R.A.; Grubova, I.Y.; Neyts, E.; Teresov, A.D.; Koval, N.N.; Epple, M.; Tyurin, A.I.; Pichugin, V.F.; Chaikina, M.V.; Surmeneva, M.A. |
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Title |
Ab initio calculations and a scratch test study of RF-magnetron sputter deposited hydroxyapatite and silicon-containing hydroxyapatite coatings |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Surfaces and interfaces |
Abbreviated Journal |
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Volume |
21 |
Issue |
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Pages |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
A crucial property for implants is their biocompatibility. To ensure biocompatibility, thin coatings of hydroxyapatite (HA) are deposited on the actual implant. In this study, we investigate the effects of the addition of silicate anions to the structure of hydroxyapatite coatings on their adhesion strength via a scratch test and ab initio calculations. We find that both the grain size and adhesion strength decrease with the increase in the silicon content in the HA coating (SiHA). The increase in the silicon content to 1.2 % in the HA coating leads to a decrease in the average crystallite size from 28 to 21 nm, and in the case of 4.6 %, it leads to the formation of an amorphous or nanocrystalline film. The decreases in the grain and crystallite sizes lead to peeling and destruction of the coating from the titanium substrate at lower loads. Further, our ab initio simulations demonstrate an increased number of molecular bonds at the amorphous SiHA-TiO2 interface. However, the experimental results revealed that the structure and grain size have more pronounced effects on the adhesion strength of the coatings. In conclusion, based on the results of the ab initio simulations and the experimental results, we suggest that the presence of Si in the form of silicate ions in the HA coating has a significant impact on the structure, grain size, and number of molecular bonds at the interface and on the adhesion strength of the SiHA coating to the titanium substrate. |
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Wos |
000697616300009 |
Publication Date |
2020-10-02 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
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ISSN |
2468-0230 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.2 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 6.2; 2020 IF: NA |
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Call Number |
UA @ admin @ c:irua:181685 |
Serial |
7400 |
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Permanent link to this record |
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Author |
Sanchez-Barriga, J.; Aguilera, I.; Yashina, L., V; Tsukanova, D.Y.; Freyse, F.; Chaika, A.N.; Callaert, C.; Abakumov, A.M.; Hadermann, J.; Varykhalov, A.; Rienks, E.D.L.; Bihlmayer, G.; Blugel, S.; Rader, O. |
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Title |
Anomalous behavior of the electronic structure of (Bi1-xInx)2Se3across the quantum phase transition from topological to trivial insulator |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Physical review B |
Abbreviated Journal |
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Volume |
98 |
Issue |
23 |
Pages |
235110 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Using spin- and angle-resolved photoemission spectroscopy and relativistic many-body calculations, we investigate the evolution of the electronic structure of (Bi1-xInx)(2)Se-3)(2)Se-3 bulk single crystals around the critical point of the trivial to topological insulator quantum-phase transition. By increasing x, we observe how a surface gap opens at the Dirac point of the initially gapless topological surface state of Bi2Se3, leading to the existence of massive fermions. The surface gap monotonically increases for a wide range of x values across the topological and trivial sides of the quantum-phase transition. By means of photon-energy-dependent measurements, we demonstrate that the gapped surface state survives the inversion of the bulk bands which occurs at a critical point near x = 0.055. The surface state exhibits a nonzero in-plane spin polarization which decays exponentially with increasing x, and which persists in both the topological and trivial insulator phases. Our calculations reveal qualitative agreement with the experimental results all across the quantum-phase transition upon the systematic variation of the spin-orbit coupling strength. A non-time-reversal symmetry-breaking mechanism of bulk-mediated scattering processes that increase with decreasing spin-orbit coupling strength is proposed as explanation. |
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Wos |
000452322800003 |
Publication Date |
2018-12-05 |
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Series Volume |
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Series Issue |
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Edition ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
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ISSN |
2469-9969; 2469-9950 |
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:156240 |
Serial |
7462 |
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Permanent link to this record |
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Author |
Stroobants, N.; Dehairs, F.; Goeyens, L.; Vanderheijden, N.; Van Grieken, R. |
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Title |
Barite formation in the Southern Ocean water column |
Type |
A1 Journal article |
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Year |
1991 |
Publication |
Marine chemistry |
Abbreviated Journal |
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Volume |
35 |
Issue |
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Pages |
411-421 |
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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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Wos |
A1991GZ58500031 |
Publication Date |
2009-09-04 |
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Abbreviated Series Title |
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Series Volume |
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Edition ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
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ISSN |
0304-4203; 1872-7581 |
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:664 |
Serial |
7550 |
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Permanent link to this record |
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Author |
Belikov, K.N.; Mikhailova, L.I.; Spolnik, Z.M.; Van Grieken, R. |
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Title |
EDXRF determination of impurities in potassium dihydrogenphosphate single crystals and raw materials |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
X-ray spectrometry |
Abbreviated Journal |
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Volume |
35 |
Issue |
2 |
Pages |
112-115 |
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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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Wos |
000236405500005 |
Publication Date |
2005-10-14 |
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Abbreviated Series Title |
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Edition ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
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ISSN |
0049-8246 |
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:56727 |
Serial |
7835 |
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Permanent link to this record |
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Author |
Moropoulou, A.; Koui, M.; Theoulakis, P.; Bakolas, A.; Roumpopoulos, K.; Michailidis, P.; Van Grieken, R.; Cardell-Fernandez, C. |
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Title |
Microstructural criteria for the evaluation of stone susceptibility to sea-salt decay |
Type |
P3 Proceeding |
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Year |
2002 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
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Keywords |
P3 Proceeding; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Edition ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
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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 |
no |
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Call Number |
UA @ admin @ c:irua:36681 |
Serial |
8249 |
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Permanent link to this record |
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Author |
Jacquet, S.H.M.; Henjes, J.; Dehairs, F.; Worobiec, A.; Savoye, N.; Cardinal, D. |
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Title |
Particulate ba-barite and acantharians in the Southern Ocean during the European iron fertilization experiment (EIFEX) |
Type |
A1 Journal article |
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Year |
2007 |
Publication |
Journal of geophysical research: G: biogeosciences |
Abbreviated Journal |
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Volume |
112 |
Issue |
4 |
Pages |
04006,1-11 |
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Keywords |
A1 Journal article; Laboratory Experimental Medicine and Pediatrics (LEMP); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
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Corporate Author |
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Place of Publication |
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Language |
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Wos |
000250522300001 |
Publication Date |
2007-10-22 |
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Series Editor |
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Abbreviated Series Title |
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Series Issue |
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Edition ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
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ISSN |
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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:66683 |
Serial |
8359 |
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Permanent link to this record |
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Author |
Muys, M.; Phukan, R.; Brader, G.; Samad, A.; Moretti, M.; Haiden, B.; Pluchon, S.; Roest, K.; Vlaeminck, S.E.; Spiller, M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
A systematic comparison of commercially produced struvite : quantities, qualities and soil-maize phosphorus availability |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Science Of The Total Environment |
Abbreviated Journal |
Sci Total Environ |
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Volume |
756 |
Issue |
|
Pages |
143726-12 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Engineering Management (ENM) |
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Abstract |
Production of struvite (MgNH4PO4·6H2O) from waste streams is increasingly implemented to recover phosphorus (P), which is listed as a critical raw material in the European Union (EU). To facilitate EU-wide trade of P-containing secondary raw materials such as struvite, the EU issued a revised fertilizer regulation in 2019. A comprehensive overview of the supply of struvite and its quality is presently missing. This study aimed: i) to determine the current EU struvite production volumes, ii) to evaluate all legislated physicochemical characteristics and pathogen content of European struvite against newly set regulatory limits, and iii) to compare not-regulated struvite characteristics. It is estimated that in 2020, between 990 and 1250 ton P are recovered as struvite in the EU. Struvite from 24 European production plants, accounting for 30% of the 80 struvite installations worldwide was sampled. Three samples failed the physicochemical legal limits; one had a P content of <7% and three exceeded the organic carbon content of 3% dry weight (DW). Mineralogical analysis revealed that six samples had a struvite content of 80–90% DW, and 13 samples a content of >90% DW. All samples showed a heavy metal content below the legal limits. Microbiological analyses indicated that struvite may exceed certain legal limits. Differences in morphology and particle size distribution were observed for struvite sourced from digestate (rod shaped; transparent; 82 mass% < 1 mm), dewatering liquor (spherical; opaque; 65 mass% 1–2 mm) and effluent from upflow anaerobic sludge blanket reactor processing potato wastewater (spherical; opaque; 51 mass% < 1 mm and 34 mass% > 2 mm). A uniform soil-plant P-availability pattern of 3.5–6.5 mg P/L soil/d over a 28 days sampling period was observed. No differences for plant biomass yield were observed. In conclusion, the results highlight the suitability of most struvite to enter the EU fertilizer market. |
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Wos |
000603487500029 |
Publication Date |
2020-11-24 |
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Edition ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
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ISSN |
0048-9697; 1879-1026 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.9 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 4.9 |
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Call Number |
UA @ admin @ c:irua:173944 |
Serial |
8638 |
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Permanent link to this record |
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Author |
Phuttaro, C.; Krishnan, S.; Saritpongteeraka, K.; Charnnok, B.; Diels, L.; Chaiprapat, S. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Integrated poultry waste management by co-digestion with perennial grass : effects of mixing ratio, pretreatments, reaction temperature, and effluent recycle on biomethanation yield |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Biochemical engineering journal |
Abbreviated Journal |
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Volume |
196 |
Issue |
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Pages |
108937-12 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
This work aims to enhance the efficiency of integrated poultry waste management in bio-circular-green economy by maximizing the co-digestion of chicken manure and its digestate-grown biomass. In a series of batch assays, Napier grass (NG) was mixed with chicken manure (CM) at various proportions (100:0, 80:20, 60:40, 50:50, 40:60, 20:80 and 0:100) to identify co-substrate synergism, followed by physiochemical conditioning (size reduction and ultrasonication) of NG before co-digestion. Results indicated that NG mix of at least 80% was required to gain a full methanation potential of the individual substrates; no synergistic ratio above unity was found. However, the combined effect of size reduction and sonication was found to markedly improve the cosubstrate's biodegradability by 88.7%. The findings were then used to run continuous co-digestion at various operating regimes. In optimal continuous co-digestion condition, NG particle size of 0.6-2.4 mm combined with sonication intensity at 1111 kJ/kgTS improved biomethanation yield as high as 106.3%. Sub-thermophilic digestion at 45 degrees C was shown to give a higher and more stable CH4 yield than at 55 degrees C. Finally, it was also found that recycling liquid effluent at 40% to replace freshwater in feed, although showed no significant difference in CH4 yield (& alpha; = 0.05), noticeably increased system buffer capacity. This optimized biodegradation regime could give co-digestion waste management a higher overall plant efficiency and economic return. |
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Wos |
001054826200001 |
Publication Date |
2023-04-06 |
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Edition ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
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ISSN |
1369-703x; 1873-295x |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.9 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 3.9; 2023 IF: 2.892 |
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Call Number |
UA @ admin @ c:irua:199209 |
Serial |
8887 |
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Permanent link to this record |
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Author |
Rakesh Roshan, S.C.; Yedukondalu, N.; Pandey, T.; Kunduru, L.; Muthaiah, R.; Rajaboina, R.K.; Ehm, L.; Parise, J.B. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Effect of atomic mass contrast on lattice thermal conductivity : a case study for alkali halides and alkaline-earth chalcogenides |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
ACS applied electronic materials |
Abbreviated Journal |
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Volume |
5 |
Issue |
11 |
Pages |
5852-5863 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Lattice thermal conductivity (kappa(L)) is of great scientific interest for the development of efficient energy conversion technologies. Therefore, microscopic understanding of phonon transport is critically important for designing functional materials. In our previous study (Roshan et al., ACS Applied Energy Mater. 2021, 5, 882-896), anomalous kappa(L) trends were predicted for rocksalt alkaline-earth chalcogenides (AECs). In the present work, we extended it to alkali halides (AHs) and conducted a thorough investigation to explore the role of atomic mass contrast on lattice dynamics and phonon transport properties of 36 binary compounds (20 AHs + 16 AECs). The calculated spectral and cumulative kappa(L) reveal that low-lying optical phonon modes significantly boost kappa(L) alongside acoustic phonons in materials where the atomic mass ratio approaches unity and cophonocity nears zero. Phonon scattering rates are relatively low for materials with a mass ratio close to one, and the corresponding phonon lifetimes are higher, which enhances kappa(L). Phonon lifetimes play a critical role, outweighing phonon group velocities, in determining the anomalous trends in kappa(L) for both AHs and AECs. To further explore the role of atomic mass contrast in kappa(L), the effect of tensile lattice strain on phonon transport has also been investigated. Under tensile strain, both group velocities and phonon lifetimes decrease in the low frequency range, leading to a decrease in kappa(L). This work provides insights on how atomic mass contrast can tune the contribution of optical phonons to kappa(L) and its implications on scattering rates by either enhancing or suppressing kappa(L). These insights would aid in the selection of elements for designing new functional materials with and without atomic mass contrast to achieve relatively high and low kappa(L) values, respectively. |
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Wos |
001096792500001 |
Publication Date |
2023-10-26 |
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Edition ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
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ISSN |
2637-6113 |
ISBN |
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Additional Links |
UA library record; WoS full 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 @ admin @ c:irua:201198 |
Serial |
9026 |
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Permanent link to this record |
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Author |
Chai, Z.-N.; Wang, X.-C.; Yusupov, M.; Zhang, Y.-T. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Unveiling the interaction mechanisms of cold atmospheric plasma and amino acids by machine learning |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
Plasma processes and polymers |
Abbreviated Journal |
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Volume |
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Pages |
1-26 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Plasma medicine has attracted tremendous interest in a variety of medical conditions, ranging from wound healing to antimicrobial applications, even in cancer treatment, through the interactions of cold atmospheric plasma (CAP) and various biological tissues directly or indirectly. The underlying mechanisms of CAP treatment are still poorly understood although the oxidative effects of CAP with amino acids, peptides, and proteins have been explored experimentally. In this study, machine learning (ML) technology is introduced to efficiently unveil the interaction mechanisms of amino acids and reactive oxygen species (ROS) in seconds based on the data obtained from the reactive molecular dynamics (MD) simulations, which are performed to probe the interaction of five types of amino acids with various ROS on the timescale of hundreds of picoseconds but with the huge computational load of several days. The oxidative reactions typically start with H-abstraction, and the details of the breaking and formation of chemical bonds are revealed; the modification types, such as nitrosylation, hydroxylation, and carbonylation, can be observed. The dose effects of ROS are also investigated by varying the number of ROS in the simulation box, indicating agreement with the experimental observation. To overcome the limits of timescales and the size of molecular systems in reactive MD simulations, a deep neural network (DNN) with five hidden layers is constructed according to the reaction data and employed to predict the type of oxidative modification and the probability of occurrence only in seconds as the dose of ROS varies. The well-trained DNN can effectively and accurately predict the oxidative processes and productions, which greatly improves the computational efficiency by almost ten orders of magnitude compared with the reactive MD simulation. This study shows the great potential of ML technology to efficiently unveil the underpinning mechanisms in plasma medicine based on the data from reactive MD simulations or experimental measurements. In this study, since reactive molecular dynamics simulation can currently only describe interactions between a few hundred atoms in a few hundred picoseconds, deep neural networks (DNN) are introduced to enhance the simulation results by predicting more data efficiently. image |
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001202061200001 |
Publication Date |
2024-04-15 |
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Edition ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
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ISSN |
1612-8850 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.5 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 3.5; 2024 IF: 2.846 |
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Call Number |
UA @ admin @ c:irua:205512 |
Serial |
9181 |
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Author |
Lembrechts, J.; Clavel, J.; Lenoir, J.; Haider, S.; McDougall, K.; Nunez, M.; Alexander, J.; Barros, A.; Milbau, A.; Seipel, T.; Verbruggen, E.; Nijs, I. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Dataset: Roadside disturbance promotes plant communities with arbuscular mycorrhizal associations in mountain regions worldwide |
Type |
Dataset |
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Year |
2024 |
Publication |
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Abbreviated Journal |
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Issue |
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Pages |
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Keywords |
Dataset; Plant and Ecosystems (PLECO) – Ecology in a time of change |
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Abstract |
Aim: We aimed to assess the impact of road disturbances on the dominant mycorrhizal types in ecosystems at the global level and how this mechanism can potentially lead to lasting plant community changes. Location: Globally distributed mountain regions Time Period: 2007-2018 Taxa studied: Plants (linked to their associated mycorrhizal fungi) Methods: We used a database of coordinated plant community surveys following mountain roads from 894 plots in 11 mountain regions across the globe in combination with an existing database of mycorrhizal-plant associations in order to approximate the relative abundance of mycorrhizal types in natural and disturbed environments. Results: Our findings show that roadside disturbance promotes the cover of plants associated with arbuscular mycorrhizal (AM) fungi. This effect is especially strong in colder mountain environments and in mountain regions where plant communities are dominated by ectomycorrhizal (EcM) or ericoid-mycorrhizal (ErM) associations. Furthermore, non-native plant species, which we confirmed to be mostly AM plants, are more successful in environments dominated by AM associations. Main Conclusions: These biogeographical patterns suggest that changes in mycorrhizal types could be a crucial factor in the worldwide impact of anthropogenic disturbances on mountain ecosystems. Indeed, roadsides foster AM-dominated systems, where AM-fungi might aid AM-associated plant species while potentially reducing the biotic resistance against invasive non-native species, often also associated with AM networks. Restoration efforts in mountain ecosystems will have to contend with changes in the fundamental make-up of EcM- and ErM plant communities induced by roadside disturbance. |
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Additional Links |
UA library record |
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Notes |
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Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:206132 |
Serial |
9198 |
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Permanent link to this record |
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Author |
Clavel, J.; Lembrechts, J.; Lenoir, J.; Haider, S.; McDougall, K.; Nunez, M.A.; Alexander, J.; Barros, A.; Milbau, A.; Seipel, T.; Pauchard, A.; Fuentes-Lillo, E.; Backes, A.R.; Dar, P.; Reshi, Z.A.; Aleksanyan, A.; Zong, S.; Sierra, J.R.A.; Aschero, V.; Verbruggen, E.; Nijs, I. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Roadside disturbance promotes plant communities with arbuscular mycorrhizal associations in mountain regions worldwide |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
Ecography |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
e07051-14 |
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Keywords |
A1 Journal article; Plant and Ecosystems (PLECO) – Ecology in a time of change |
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Abstract |
We assessed the impact of road disturbances on the dominant mycorrhizal types in ecosystems at the global level and how this mechanism can potentially lead to lasting plant community changes. We used a database of coordinated plant community surveys following mountain roads from 894 plots in 11 mountain regions across the globe in combination with an existing database of mycorrhizal-plant associations in order to approximate the relative abundance of mycorrhizal types in natural and disturbed environments. Our findings show that roadside disturbance promotes the cover of plants associated with arbuscular mycorrhizal (AM) fungi. This effect is especially strong in colder mountain environments and in mountain regions where plant communities are dominated by ectomycorrhizal (EcM) or ericoid-mycorrhizal (ErM) associations. Furthermore, non-native plant species, which we confirmed to be mostly AM plants, are more successful in environments dominated by AM associations. These biogeographical patterns suggest that changes in mycorrhizal types could be a crucial factor in the worldwide impact of anthropogenic disturbances on mountain ecosystems. Indeed, roadsides foster AM-dominated systems, where AM-fungi might aid AM-associated plant species while potentially reducing the biotic resistance against invasive non-native species, often also associated with AM networks. Restoration efforts in mountain ecosystems will have to contend with changes in the fundamental make-up of EcM- and ErM plant communities induced by roadside disturbance. |
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Wos |
001198654900001 |
Publication Date |
2024-04-09 |
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Edition ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
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ISSN |
0906-7590 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
5.9 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 5.9; 2024 IF: 4.902 |
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Call Number |
UA @ admin @ c:irua:205605 |
Serial |
9224 |
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Permanent link to this record |