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| Author | Rezaei, M.; Ghasemitarei, M.; Razzokov, J.; Yusupov, M.; Ghorbanalilu, M.; Ejtehadi, M.R. | ||||
| Title | In silico study of the impact of oxidation on pyruvate transmission across the hVDAC1 protein channel | Type | A1 Journal article | ||
| Year | 2024 | Publication | Archives of biochemistry and biophysics | Abbreviated Journal | |
| Volume | 751 | Issue | Pages | 109835-109837 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The overexpression of voltage dependent anion channels (VDACs), particularly VDAC1, in cancer cells compared to normal cells, plays a crucial role in cancer cell metabolism, apoptosis regulation, and energy homeostasis. In this study, we used molecular dynamics (MD) simulations to investigate the effect of a low level of VDAC1 oxidation (induced e.g., by cold atmospheric plasma (CAP)) on the pyruvate (Pyr) uptake by VDAC1. Inhibiting Pyr uptake through VDAC1 can suppress cancer cell proliferation. Our primary target was to study the translocation of Pyr across the native and oxidized forms of hVDAC1, the human VDAC1. Specifically, we employed MD simulations to analyze the hVDAC1 structure by modifying certain cysteine residues to cysteic acids and methionine residues to methionine sulfoxides, which allowed us to investigate the effect of oxidation. Our results showed that the free energy barrier for Pyr translocation through the native and oxidized channel was approximately 4.3 +/- 0.7 kJ mol-1 and 10.8 +/- 1.8 kJ mol-1, respectively. An increase in barrier results in a decrease in rate of Pyr permeation through the oxidized channel. Thus, our results indicate that low levels of CAP oxidation reduce Pyr translocation, resulting in decreased cancer cell proliferation. Therefore, low levels of oxidation are likely sufficient to treat cancer cells given the inhibition of Pyr uptake. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001127850500001 | Publication Date | 2023-11-23 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
ISSN  |
0003-9861; 1096-0384 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.9 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 3.9; 2024 IF: 3.165 | |||
| Call Number | UA @ admin @ c:irua:202185 | Serial | 9046 | ||
| Permanent link to this record | |||||
| Author | Leysen, L.A.; Roekens, E.J.; Storms, H.; Van Grieken, R.E. | ||||
| Title | Classification of suspended particles in deposition samples and run-off water samples from a limestone cathedral | Type | A1 Journal article | ||
| Year | 1987 | Publication | Atmospheric environment | Abbreviated Journal | |
| Volume | 21 | Issue | 11 | Pages | 2425-2433 |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | In a study on the mechanism of the air-pollution induced deterioration of the limestone St. Rombouts cathedral in Mechelen, Belgium, automated electron-probe X-ray micro-analysis combined with multivariate analysis was used to characterize the suspension particles in run-off water and in local wet and dry deposition samples. Altogether about 10,000 individual particles were sized, analyzed and classified, according to their chemical composition. It was found that the run-off water samples were highly enriched in CaCO3 particles, resulting from the stone-erosion by overflowing rainwater, while the Si-rich group was the most abundant one in the deposition samples. Several other particle types were found. Ion chromatography analysis of the run-off water showed 2001700mg l−1 of sulphate and 20110mg l−1 of nitrate. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2003-08-06 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0004-6981 | ISBN | Additional Links | UA library record | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | no | |||
| Call Number | UA @ admin @ c:irua:116454 | Serial | 7670 | ||
| Permanent link to this record | |||||
| Author | Rojas, C.M.; Van Grieken, R.E.; Laane, R.W. | ||||
| Title | Comparison of 3 dry deposition models applied to field-measurements in the Southern Bight of the North-Sea | Type | A1 Journal article | ||
| Year | 1993 | Publication | Atmospheric environment | Abbreviated Journal | |
| Volume | 27 | Issue | 3 | Pages | 363-370 |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | Dry deposition velocities have been calculated using three different approaches. Turbulent wind profile theory has been used to predict the drag coefficient, wind speed and friction velocity at 10 m height when the wind speed is measured at a higher altitude. The resulting parameters were introduced in a two-layer deposition model. The second approach was the well-known model of Slinn and Slinn (1980, Atmospheric Environment 14, 1013-1016), whereas the third corresponded to the model published by Williams (1982, Atmospheric Environment 16, 1933 1938). Results point to clear differences. However, in a field experiment carried out at the Southern Bight of the North Sea, all three approaches show relatively comparable results. The role played by the size distribution of atmospheric particulate matter is essential. In our case any of the three models could have given satisfactory outcomes taking into account the wide spread of the experimental results cited in the literature for the same airshed. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | A1993KQ75200008 | Publication Date | 2003-08-06 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0004-6981 | 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:100018 | Serial | 7690 | ||
| Permanent link to this record | |||||
| Author | Bruynseels, F.; Van Grieken, R. | ||||
| Title | Direct detection of sulfate and nitrate layers on sampled marine aerosols by laser microprobe mass analysis | Type | A1 Journal article | ||
| Year | 1985 | Publication | Atmospheric environment | Abbreviated Journal | |
| Volume | 19 | Issue | 11 | Pages | 1969-1970 |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | The direct detection of sulfate and nitrate layers on sampled marine aerosols was carried out by laser microprobe mass analysts. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2003-08-06 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0004-6981 | ISBN | Additional Links | UA library record | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | no | |||
| Call Number | UA @ admin @ c:irua:113617 | Serial | 7810 | ||
| Permanent link to this record | |||||
| Author | Roekens, E.; Van Grieken, R. | ||||
| Title | Rates of air pollution induced surface recession and material loss for a cathedral in Belgium | Type | A1 Journal article | ||
| Year | 1989 | Publication | Atmospheric environment | Abbreviated Journal | |
| Volume | 23 | Issue | 1 | Pages | 271-287 |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | Runoff water samples were taken at the St. Rombout's Cathedral (Mechelen, Belgium), which was constructed with sandy limestones of Balegem and Gobertingen. Gypsum appeared to be the principal deterioration compound. The mean annual surface recession from the cathedral was calculated to be around 20 μm. Yearly several tons of stone material are flushed away from the cathedral with the rain water. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2003-08-06 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0004-6981 | ISBN | Additional Links | UA library record | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | no | |||
| Call Number | UA @ admin @ c:irua:116455 | Serial | 8454 | ||
| Permanent link to this record | |||||
| Author | Ang, F.; Van Passel, S. | ||||
| Title | Beyond the environmentalist's paradox and the debate on weak versus strong sustainability | Type | A1 Journal article | ||
| Year | 2012 | Publication | Bioscience | Abbreviated Journal | Bioscience |
| Volume | 62 | Issue | 3 | Pages | 251-259 |
| Keywords | A1 Journal article; Economics; Engineering Management (ENM) | ||||
| Abstract | Environmentalists generally argue that ecological damage will (eventually) lead to declines in human well-being. From this perspective, the recent introduction of the “environmentalist's paradox” in BioScience by Raudsepp-Hearne and colleagues (2010) is particularly significant. In essence, Raudsepp-Hearne and colleagues (2010) claimed that although ecosystem services have been degraded, human well-being-paradoxically-has increased. In this article, we show that this debate is in fact rooted in a broader discussion on weak sustainability versus strong sustainability (the substitutability of human-made capital for natural capital). We warn against the reductive nature of focusing only on a stock flow framework in which a natural-capital stock produces ecosystem services. Concretely, we recommend a holistic approach in which the complexity, irreversibility, uncertainty, and ethical predicaments intrinsic to the natural environment and its connections to humanity are also considered. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000301561900008 | Publication Date | 2012-03-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0006-3568 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 5.378 | Times cited | 17 | Open Access | |
| Notes | ; We thank three anonymous reviewers for their helpful comments. This aiticle has benefited considerably from interesting discussions (especially with Liesbet Vranken) at the 13th Belgian PhD Symposium of Agricultural and Natural Resource Economics, Brussels, on 27 April 2011. We are grateful for the financial support of the European Fund for Regional Development project 475, Closing the Circle. ; | Approved | Most recent IF: 5.378; 2012 IF: 4.739 | ||
| Call Number | UA @ admin @ c:irua:127559 | Serial | 6160 | ||
| Permanent link to this record | |||||
| Author | Li, T.; Piltz, B.; Podola, B.; Dron, A.; de Beer, D.; Melkonian, M. | ||||
| Title | Microscale profiling of photosynthesis-related variables in a highly productive biofilm photobioreactor | Type | A1 Journal article | ||
| Year | 2016 | Publication | Biotechnology and bioengineering | Abbreviated Journal | |
| Volume | 113 | Issue | 5 | Pages | 1046-1055 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | In the present study depth profiles of light, oxygen, pH and photosynthetic performance in an artificial biofilm of the green alga Halochlorella rubescens in a porous substrate photobioreactor (PSBR) were recorded with microsensors. Biofilms were exposed to different light intensities (50-1,000mol photons m(-2) s(-1)) and CO2 levels (0.04-5% v/v in air). The distribution of photosynthetically active radiation showed almost identical trends for different surface irradiances, namely: a relatively fast drop to a depth of about 250 mu m, (to 5% of the incident), followed by a slower decrease. Light penetrated into the biofilm deeper than the Lambert-Beer Law predicted, which may be attributed to forward scattering of light, thus improving the overall light availability. Oxygen concentration profiles showed maxima at a depth between 50 and 150m, depending on the incident light intensity. A very fast gas exchange was observed at the biofilm surface. The highest oxygen concentration of 3.2mM was measured with 1,000mol photons m(-2) s(-1) and 5% supplementary CO2. Photosynthetic productivity increased with light intensity and/or CO2 concentration and was always highest at the biofilm surface; the stimulating effect of elevated CO2 concentration in the gas phase on photosynthesis was enhanced by higher light intensities. The dissolved inorganic carbon concentration profiles suggest that the availability of the dissolved free CO2 has the strongest impact on photosynthetic productivity. The results suggest that dark respiration could explain previously observed decrease in growth rate over cultivation time in this type of PSBR. Our results represent a basis for understanding the complex dynamics of environmental variables and metabolic processes in artificial phototrophic biofilms exposed to a gas phase and can be used to improve the design and operational parameters of PSBRs. Biotechnol. Bioeng. 2016;113: 1046-1055. (c) 2015 Wiley Periodicals, Inc. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000373476700013 | Publication Date | 2015-10-24 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0006-3592 | 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:133255 | Serial | 8248 | ||
| Permanent link to this record | |||||
| Author | Liu, Y.; Ngo, H.H.; Guo, W.; Peng, L.; Chen, X.; Wang, D.; Pan, Y.; Ni, B.-J. | ||||
| Title | Modeling electron competition among nitrogen oxides reduction and N2Oaccumulation in hydrogenotrophic denitrification | Type | A1 Journal article | ||
| Year | 2018 | Publication | Biotechnology and bioengineering | Abbreviated Journal | |
| Volume | 115 | Issue | 4 | Pages | 978-988 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | Hydrogenotrophic denitrification is a novel and sustainable process for nitrogen removal, which utilizes hydrogen as electron donor, and carbon dioxide as carbon source. Recent studies have shown that nitrous oxide (N2O), a highly undesirable intermediate and potent greenhouse gas, can accumulate during this process. In this work, a new mathematical model is developed to describe nitrogen oxides dynamics, especially N2O, during hydrogenotrophic denitrification for the first time. The model describes electron competition among the four steps of hydrogenotrophic denitrification through decoupling hydrogen oxidation and nitrogen reduction processes using electron carriers, in contrast to the existing models that couple these two processes and also do not consider N2O accumulation. The developed model satisfactorily describes experimental data on nitrogen oxides dynamics obtained from two independent hydrogenotrophic denitrifying cultures under various hydrogen and nitrogen oxides supplying conditions, suggesting the validity and applicability of the model. The results indicated that N2O accumulation would not be intensified under hydrogen limiting conditions, due to the higher electron competition capacity of N2O reduction in comparison to nitrate and nitrite reduction during hydrogenotrophic denitrification. The model is expected to enhance our understanding of the process during hydrogenotrophic denitrification and the ability to predict N2O accumulation. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000426493300016 | Publication Date | 2017-12-14 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0006-3592 | 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:149850 | Serial | 8261 | ||
| Permanent link to this record | |||||
| Author | Parente, A.; Gorlé, C.; van Beeck, J.; Benocci, C. | ||||
| Title | A comprehensive modelling approach for the neutral atmospheric boundary layer : consistent inflow conditions, wall function and turbulence model | Type | A1 Journal article | ||
| Year | 2011 | Publication | Boundary-layer meteorology | Abbreviated Journal | Bound-Lay Meteorol |
| Volume | 140 | Issue | 3 | Pages | 411-428 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | We report on a novel approach for the Reynolds-averaged Navier-Stokes (RANS) modelling of the neutral atmospheric boundary layer (ABL), using the standard k− turbulence model. A new inlet condition for turbulent kinetic energy is analytically derived from the solution of the k− model transport equations, resulting in a consistent set of fully developed inlet conditions for the neutral ABL. A modification of the standard k− model is also employed to ensure consistency between the inlet conditions and the turbulence model. In particular, the turbulence model constant C μ is generalized as a location-dependent parameter, and a source term is introduced in the transport equation for the turbulent dissipation rate. The application of the proposed methodology to cases involving obstacles in the flow is made possible through the implementation of an algorithm, which automatically switches the turbulence model formulation when going from the region where the ABL is undisturbed to the region directly affected by the building. Finally, the model is completed with a slightly modified version of the Richards and Hoxey rough-wall boundary condition. The methodology is implemented and tested in the commercial code Ansys Fluent 12.1. Results are presented for a neutral boundary layer over flat terrain and for the flow around a single building immersed in an ABL. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Dordrecht | Editor | ||
| Language | Wos | 000293923800004 | Publication Date | 2011-05-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0006-8314;1573-1472; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.573 | Times cited | 54 | Open Access | |
| Notes | Approved | Most recent IF: 2.573; 2011 IF: 1.737 | |||
| Call Number | UA @ lucian @ c:irua:92341 | Serial | 450 | ||
| Permanent link to this record | |||||
| Author | Gorlé, C.; van Beeck, J.; Rambaud, P. | ||||
| Title | Dispersion in the wake of a rectangular building : validation of two Reynolds-averaged Navier-Stokes modelling approaches | Type | A1 Journal article | ||
| Year | 2010 | Publication | Boundary-layer meteorology | Abbreviated Journal | Bound-Lay Meteorol |
| Volume | 137 | Issue | 1 | Pages | 115-133 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | When modelling the turbulent dispersion of a passive tracer using Reynolds-averaged Navier-Stokes (RANS) simulations, two different approaches can be used. The first consists of solving a transport equation for a scalar, where the governing parameters are the mean velocity field and the turbulent diffusion coefficient, given by the ratio of the turbulent viscosity and the turbulent Schmidt number Sc (t) . The second approach uses a Lagrangian particle tracking algorithm, where the governing parameters are the mean velocity and the fluctuating velocity field, which is determined from the turbulence kinetic energy and the Lagrangian time T (L) . A comparison between the two approaches and wind-tunnel data for the dispersion in the wake of a rectangular building immersed in a neutral atmospheric boundary layer (ABL) is presented. Particular attention was paid to the influence of turbulence model parameters on the flow and concentration field. In addition, an approach to estimate Sc (t) and T (L) based on the calculated flow field is proposed. The results show that applying modified turbulence model constants to enable correct modelling of the ABL improves the prediction for the velocity and concentration fields when the modification is restricted to the region for which it was derived. The difference between simulated and measured concentrations is smaller than 25% or the uncertainty of the data on 76% of the points when solving the transport equation for a scalar with the proposed formulation for Sc (t) , and on 69% of the points when using the Lagrangian particle tracking with the proposed formulation for T (L) . | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Dordrecht | Editor | ||
| Language | Wos | 000281712500006 | Publication Date | 2010-06-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0006-8314;1573-1472; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.573 | Times cited | 16 | Open Access | |
| Notes | Approved | Most recent IF: 2.573; 2010 IF: 1.879 | |||
| Call Number | UA @ lucian @ c:irua:95570 | Serial | 736 | ||
| Permanent link to this record | |||||
| Author | Semkina, A.S.; Abakumov, M.A.; Abakumov, A.M.; Nukolova, N.V.; Chekhonin, V.P. | ||||
| Title | Relationship between the Size of Magnetic Nanoparticles and Efficiency of MRT Imaging of Cerebral Glioma in Rats | Type | A1 Journal article | ||
| Year | 2016 | Publication | Bulletin of experimental biology and medicine | Abbreviated Journal | B Exp Biol Med+ |
| Volume | 161 | Issue | 2 | Pages | 292-295 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | BSA-coated Fe3O4 nanoparticles with different hydrodynamic diameters (36 +/- 4 and 85 +/- 10 nm) were synthesized, zeta potential and T2 relaxivity were determined, and their morphology was studied by transmission electron microscopy. Studies on rats with experimental glioma C6 showed that smaller nanoparticles more effectively accumulated in the tumor and circulated longer in brain vessels. Optimization of the hydrodynamic diameter improves the efficiency of MRT contrast agent. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York | Editor | ||
| Language | Wos | 000380118500022 | Publication Date | 2016-07-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0007-4888 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 0.456 | Times cited | 5 | Open Access | |
| Notes | Approved | Most recent IF: 0.456 | |||
| Call Number | UA @ lucian @ c:irua:144707 | Serial | 4684 | ||
| Permanent link to this record | |||||
| Author | Bull, D.; Krekeler, A.; Alfeld, M.; Dik, J.; Janssens, K. | ||||
| Title | An intrusive portrait by Goya | Type | A1 Journal article | ||
| Year | 2011 | Publication | The Burlington magazine | Abbreviated Journal | |
| Volume | 153 | Issue | 1303 | Pages | 668-673 |
| Keywords | A1 Journal article; Art; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | |||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | |||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0007-6287; 2044-9925 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | |||
| Notes | ; ; | Approved | Most recent IF: NA | ||
| Call Number | UA @ admin @ c:irua:93602 | Serial | 5672 | ||
| Permanent link to this record | |||||
| Author | Tummers, A.; Wallert, A.; De Keyser, N. | ||||
| Title | Supplementing the eye : the technical analysis of Frans Hals's paintings – ii | Type | A1 Journal article | ||
| Year | 2019 | Publication | The Burlington magazine | Abbreviated Journal | |
| Volume | 161 | Issue | 1401 | Pages | 996-1003 |
| Keywords | A1 Journal article; Art; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | The painting 'Two fisherboys' has long caused confusion among experts. A close comparison of the painting with a forgery by Han van Meegeren and Frans Hals's `Fisherboy' solves the conundrum and provides valuable insights into the merits and drawbacks of modern analytical techniques. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000500540400006 | Publication Date | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0007-6287; 2044-9925 | 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:165106 | Serial | 8624 | ||
| Permanent link to this record | |||||
| Author | Koldeweij, J.; Hoogstede, L.; Ilsink, M.; Janssens, K.; De Keyser, N.; Gotink, R.K.; Legrand, S.; Nauhaus, J.M.; van der Snickt, G.; Spronk, R. | ||||
| Title | The patron of Hieronymus Bosch's 'Last Judgment' triptych in Vienna | Type | A1 Journal article | ||
| Year | 2018 | Publication | The Burlington magazine | Abbreviated Journal | |
| Volume | 160 | Issue | 1379 | Pages | 106-111 |
| Keywords | A1 Journal article; Art; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | A technical examination of the Last Judgment triptych by Hieronymus Bosch in the Paintings Gallery of the Academy of Fine Arts, Vienna, has revealed a painted escutcheon with the coat of arms of the Burgundian court official Hippolyte de Berthoz underneath the current surface of the right outer wing. This allows him to be firmly identified as the painting's patron. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000458246800007 | Publication Date | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0007-6287; 2044-9925 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | no | |||
| Call Number | UA @ admin @ c:irua:181267 | Serial | 8656 | ||
| Permanent link to this record | |||||
| Author | Van Hoecke, L.; Boeye, D.; Gonzalez‐Quiroga, A.; Patience, G.S.; Perreault, P. | ||||
| Title | Experimental methods in chemical engineering : computational fluid dynamics/finite volume method–CFD/FVM | Type | A1 Journal article | ||
| Year | 2022 | Publication | The Canadian journal of chemical engineering | Abbreviated Journal | Can J Chem Eng |
| Volume | Issue | Pages | 1-17 | ||
| Keywords | A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | Computational fluid dynamics (CFD) applies numerical methods to solve transport phenomena problems. These include, for example, problems related to fluid flow comprising the Navier--Stokes transport equations for either compressible or incompressible fluids together with turbulence models and continuity equations for single and multi-component (reacting and inert) systems. The design space is first segmented into discrete volume elements (meshing). The finite volume method, the subject of this article, discretizes the equations in time and space to produce a set of non-linear algebraic expressions that are assigned to each volume element-cell. The system of equations is solved iteratively with algorithms like the semi-implicit method for pressure-linked equations (SIMPLE) and the pressure implicit splitting of operators (PISO). CFD is especially useful for testing multiple design elements because it is often faster and cheaper than experiments. The downside is that this numerical method is based on models that require validation to check their accuracy. According to a bibliometric analysis, the broad research domains in chemical engineering include: (1) dynamics and CFD-DEM (2) fluid flow, heat transfer and turbulence, (3) mass transfer and combustion, (4) ventilation and environment, and (5) design and optimization. Here, we review the basic theoretical concepts of CFD and illustrate how to set up a problem in the open-source software OpenFOAM to isomerize n-butane to i-butane in a notched reactor under turbulent conditions. We simulated the problem with 1000, 4000, and 16000 cells. According to the Richardson extrapolation, the simulation underestimates the adiabatic temperature rise by 7% with 16000 cells. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000859840100001 | Publication Date | 2022-07-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0008-4034; 1939-019x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.1 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 2.1 | |||
| Call Number | UA @ admin @ c:irua:189284 | Serial | 7160 | ||
| Permanent link to this record | |||||
| Author | Perreault, P.; Robert, E.; Patience, G.S. | ||||
| Title | Experimental methods in chemical engineering : mass spectrometry – MS | Type | A1 Journal article | ||
| Year | 2019 | Publication | The Canadian journal of chemical engineering | Abbreviated Journal | |
| Volume | 97 | Issue | 5 | Pages | 1036-1042 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | Mass spectrometry identifies the atomic mass of molecules and fragments in the gas phase. The spectrometer ionizes the molecules that then pass through an electric or magnetic field towards a detector. The field modifies the molecule's trajectory and we infer mass from its direction and velocity in a static field or from the stability of its path in a dynamic field. The electric current is amplified and a mass spectrum is generated from the location or timing of the signal from the detector, translated into a plot of the intensity as a function of the mass‐over‐charge ratio. It is field deployable, measures concentrations in real time with a temporal resolution better than 100 ms, and detection limits of fg. However, the signal drifts with time so we have to calibrate it as frequently as every hour. Calibrating requires multiple mixtures with varying concentrations to map the non‐linear response. The Web of Science Core Collection indexed over 60 000 articles that refer to MS (2016 and 2017) with applications ranging from permanent gas analysis, to identifying protein, forensic science, and natural products. The bibliometric software VOSViewer(2010) identified four clusters of research related to MS: (1) proteomics, proteins, plasma, and metabolomics; (2) solid phase extraction together with gas chromatography; (3) tandem mass spectrometry and liquid chromatography; and (4) waste water and toxicity. We expect that the technique will continue to evolve with increased sensitivity, lower drift, and greater specificity. Miniaturization efforts should also continue in order to develop faster field deployable instruments. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000468025000001 | Publication Date | 2019-01-29 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0008-4034; 1939-019x | 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:162123 | Serial | 7947 | ||
| Permanent link to this record | |||||
| Author | Sánchez-Muñoz, L.; García-Guinea, J.; Zagorsky, V.Y.; Juwono, T.; Modreski, P.J.; Cremades, A.; Van Tendeloo, G.; de Moura, O.J.M. | ||||
| Title | The evolution of twin patterns in perthitic K-feldspar from garnitic pegmatites | Type | A1 Journal article | ||
| Year | 2012 | Publication | Canadian mineralogist | Abbreviated Journal | Can Mineral |
| Volume | 50 | Issue | 4 | Pages | 989-1024 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Grains of K-feldspar are commonly seen as heterogeneous mixtures of mineral species and varieties with random microstructures. Most consider that observable features arise from incomplete re-equilibrations owing to slow kinetic and localized effects of aqueous fluids (catalyst), with geological environment and chemical impurities playing only a secondary role. Here, an alternative approach is explored by studying well-preserved regularities in the twin patterns of K-feldspars formed in the subsolidus stage from a historical perspective. Selected samples from granitic pegmatites were studied by polarized light optical microscopy (PLOM), electron-probe micro-analysis (EPMA), scanning (SEM) and transmission electron microscopy (TEM), cathodoluminescence imaging (CL), micro-Raman spectroscopy (MRS) and 31P nuclear magnetic resonance (NMR). We have found that the essential feature of this crystalline medium is the astounding capability to recrystallize in self-organized twin patterns. The mechanism involves coupling between short-range atomic motion, and long-range displacive correlations propagated as ideal and non-ideal Albite and Pericline orientations. We suggest a general evolutionary process to explain the development of macroscopic twin patterns in microcline, based on three twin generations as microtwins, macrotwins and cryptotwins. Evolutionary variants also were identified; they depend on both internal crystallochemical features and an external geological stimulus. We suggest a continuous monoclinictriclinic transformation for impure K-feldspar, whereas a discontinuous inversion occurs where the starting composition is close to the ideal chemical formula. Twin patterns can evolve by twin coarsening to single-orientation microcline if the system releases energy, or by twin fragmentation to finely twinned microcline if the system stores energy. Hence, K-feldspar is seen here as a very sensitive medium in which precious geological information is recorded in the form of twin patterns, and thus useful for general geological challenges. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Toronto | Editor | ||
| Language | Wos | 000314174400015 | Publication Date | 2012-10-29 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0008-4476;1499-1276; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 0.817 | Times cited | 11 | Open Access | |
| Notes | Approved | Most recent IF: 0.817; 2012 IF: 1.180 | |||
| Call Number | UA @ lucian @ c:irua:101781 | Serial | 1103 | ||
| Permanent link to this record | |||||
| Author | Khalilov, U.; Bogaerts, A.; Neyts, E.C. | ||||
| Title | Atomic-scale mechanisms of plasma-assisted elimination of nascent base-grown carbon nanotubes | Type | A1 Journal article | ||
| Year | 2017 | Publication | Carbon | Abbreviated Journal | Carbon |
| Volume | 118 | Issue | 118 | Pages | 452-457 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Selective etching allows for obtaining carbon nanotubes with a specific chirality. While plasma-assisted etching has already been used to separate metallic tubes from their semiconducting counterparts, little is known about the nanoscale mechanisms of the etching process. We combine (reactive) molecular dynamics (MD) and force-bias Monte Carlo (tfMC) simulations to study H-etching of CNTs. In particular, during the hydrogenation and subsequent etching of both the carbon cap and the tube, they sequentially transform to different carbon nanostructures, including carbon nanosheet, nanowall, and polyyne chains, before they are completely removed from the surface of a substrate-bound Ni-nanocluster.We also found that onset of the etching process is different in the cases of the cap and the tube, although the overall etching scenario is similar in both cases. The entire hydrogenation/etching process for both cases is analysed in detail, comparing with available theoretical and experimental evidences. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000401120800053 | Publication Date | 2017-03-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0008-6223 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.337 | Times cited | 2 | Open Access | OpenAccess |
| Notes | U. K. gratefully acknowledges financial support from the Research Foundation – Flanders (FWO), Belgium (Grant No. 12M1315N). The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. The authors also thank Prof. A. C. T. van Duin for sharing the ReaxFF code. | Approved | Most recent IF: 6.337 | ||
| Call Number | PLASMANT @ plasmant @ c:irua:141915 | Serial | 4531 | ||
| Permanent link to this record | |||||
| Author | Li, L.; Kong, X.; Leenaerts, O.; Chen, X.; Sanyal, B.; Peeters, F.M. | ||||
| Title | Carbon-rich carbon nitride monolayers with Dirac cones : Dumbbell C4N | Type | A1 Journal article | ||
| Year | 2017 | Publication | Carbon | Abbreviated Journal | Carbon |
| Volume | 118 | Issue | 118 | Pages | 285-290 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Two-dimensional (2D) carbon nitride materials play an important role in energy-harvesting, energy-storage and environmental applications. Recently, a new carbon nitride, 2D polyaniline (C3N) was proposed [PNAS 113 (2016) 7414-7419]. Based on the structure model of this C3N monolayer, we propose two new carbon nitride monolayers, named dumbbell (DB) C4N-I and C4N-II. Using first-principles calculations, we systematically study the structure, stability, and band structure of these two materials. In contrast to other carbon nitride monolayers, the orbital hybridization of the C/N atoms in the DB C4N monolayers is sp(3). Remarkably, the band structures of the two DB C4N monolayers have a Dirac cone at the K point and their Fermi velocities (2.6/2.4 x 10(5) m/s) are comparable to that of graphene. This makes them promising materials for applications in high-speed electronic devices. Using a tight-binding model, we explain the origin of the Dirac cone. (C) 2017 Elsevier Ltd. All rights reserved. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Oxford | Editor | ||
| Language | Wos | 000401120800033 | Publication Date | 2017-03-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0008-6223 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.337 | Times cited | 36 | Open Access | |
| Notes | Approved | Most recent IF: 6.337 | |||
| Call Number | UA @ lucian @ c:irua:143726 | Serial | 4588 | ||
| Permanent link to this record | |||||
| Author | Aussems, D.U.B.; Bal, K.M.; Morgan, T.W.; van de Sanden, M.C.M.; Neyts, E.C. | ||||
| Title | Mechanisms of elementary hydrogen ion-surface interactions during multilayer graphene etching at high surface temperature as a function of flux | Type | A1 Journal article | ||
| Year | 2018 | Publication | Carbon | Abbreviated Journal | Carbon |
| Volume | 137 | Issue | Pages | 527-532 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In order to optimize the plasma-synthesis and modification process of carbon nanomaterials for applications such as nanoelectronics and energy storage, a deeper understanding of fundamental hydrogengraphite/graphene interactions is required. Atomistic simulations by Molecular Dynamics have proven to be indispensable to illuminate these phenomena. However, severe time-scale limitations restrict them to very fast processes such as reflection, while slow thermal processes such as surface diffusion and molecular desorption are commonly inaccessible. In this work, we could however reach these thermal processes for the first time at time-scales and surface temperatures (1000 K) similar to high-flux plasma exposure experiments during the simulation of multilayer graphene etching by 5 eV H ions. This was achieved by applying the Collective Variable-Driven Hyperdynamics biasing technique, which extended the inter-impact time over a range of six orders of magnitude, down to a more realistic ion-flux of 1023m2s1. The results show that this not only causes a strong shift from predominant ion-to thermally induced interactions, but also significantly affects the hydrogen uptake and surface evolution. This study thus elucidates H ion-graphite/graphene interaction mechanisms and stresses the importance of including long time-scales in atomistic simulations at high surface temperatures to understand the dynamics of the ion-surface system. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000440661700056 | Publication Date | 2018-05-24 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0008-6223 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.337 | Times cited | 4 | Open Access | Not_Open_Access: Available from 25.05.2020 |
| Notes | DIFFER is part of the Netherlands Organisation for Scientific Research (NWO). K.M.B. is funded as PhD fellow (aspirant) of the FWO-Flanders (Fund for Scientific Research-Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government e department EWI. | Approved | Most recent IF: 6.337 | ||
| Call Number | PLASMANT @ plasmant @c:irua:152172 | Serial | 4993 | ||
| Permanent link to this record | |||||
| Author | Khalilov, U.; Vets, C.; Neyts, E.C. | ||||
| Title | Catalyzed growth of encapsulated carbyne | Type | A1 Journal article | ||
| Year | 2019 | Publication | Carbon | Abbreviated Journal | Carbon |
| Volume | 153 | Issue | Pages | 1-5 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Carbyne is a novel material of current interest in nanotechnology. As is typically the case for nanomaterials, the growth process determines the resulting properties. While endohedral carbyne has been successfully synthesized, its catalyst and feedstock-dependent growth mechanism is still elusive. We here study the nucleation and growth mechanism of different carbon chains in a Ni-containing double walled carbon nanotube using classical molecular dynamics simulations and first-principles calculations. We find that the understanding the competitive role of the metal catalyst and the hydrocarbon is important to control the growth of 1-dimensional carbon chains, including Ni or H-terminated carbyne. Also, we find that the electronic property of the Ni-terminated carbyne can be tuned by steering the H concentration along the chain. These results suggest catalyst-containing carbon nanotubes as a possible synthesis route for carbyne formation. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000485054200001 | Publication Date | 2019-07-01 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0008-6223 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.337 | Times cited | Open Access | Not_Open_Access | |
| Notes | Fund of Scientific Research Flanders (FWO), Belgium, 12M1318N 1S22516N ; Flemish Supercomputer Centre VSC; Hercules Foundation; Flemish Government; University of Antwerp; The authors gratefully acknowledge the financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant numbers 12M1318N and 1S22516N. The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. | Approved | Most recent IF: 6.337 | ||
| Call Number | PLASMANT @ plasmant @c:irua:160695 | Serial | 5187 | ||
| Permanent link to this record | |||||
| Author | Li, L.; Kong, X.; Peeters, F.M. | ||||
| Title | New nanoporous graphyne monolayer as nodal line semimetal : double Dirac points with an ultrahigh Fermi velocity | Type | A1 Journal article | ||
| Year | 2019 | Publication | Carbon | Abbreviated Journal | Carbon |
| Volume | 141 | Issue | 141 | Pages | 712-718 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Two-dimensional (2D) carbon materials play an important role in nanomaterials. We propose a new carbon monolayer, named hexagonal-4,4,4-graphyne (H-4,H-4,H-4-graphyne), which is a nanoporous structure composed of rectangular carbon rings and triple bonds of carbon. Using first-principles calculations, we systematically studied the structure, stability, and band structure of this new material. We found that its total energy is lower than that of experimentally synthesized beta-graphdiyne and it is stable at least up to 1500 K. In contrast to the single Dirac point band structure of other 2D carbon monolayers, the band structure of H-4,H-4,H-4-graphyne exhibits double Dirac points along the high-symmetry points and the corresponding Fermi velocities (1.04-1.27 x 10(6) m/s) are asymmetric and higher than that of graphene. The origin of these double Dirac points is traced back to the nodal line states, which can be well explained by a tight-binding model. The H-4,H-4,H-4-graphyne forms a moire superstructure when placed on top of a hexagonal boron nitride substrate. These properties make H-4,H-4,H-4-graphyne a promising semimetal material for applications in high-speed electronic devices. (C) 2018 Elsevier Ltd. All rights reserved. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000450312600072 | Publication Date | 2018-10-01 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0008-6223 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.337 | Times cited | 38 | Open Access | |
| Notes | ; This work was supported by the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl), and the FLAG-ERA project TRANS2DTMD. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government -department EWI. ; | Approved | Most recent IF: 6.337 | ||
| Call Number | UA @ admin @ c:irua:155364 | Serial | 5222 | ||
| Permanent link to this record | |||||
| Author | Bafekry, A.; Stampfl, C.; Ghergherehchi, M.; Shayesteh, S.F. | ||||
| Title | A first-principles study of the effects of atom impurities, defects, strain, electric field and layer thickness on the electronic and magnetic properties of the C2N nanosheet | Type | A1 Journal article | ||
| Year | 2020 | Publication | Carbon | Abbreviated Journal | Carbon |
| Volume | 157 | Issue | 157 | Pages | 371-384 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Using the first-principles calculations, we explore the structural and novel electronic/optical properties of the C2N nanosheet. To this goal, we systematically investigate the affect of layer thickness, electrical field and strain on the electronic properties of the C2N nanosheet. By increasing the thickness of C2N, we observed that the band gap decreases. Moreover, by applying an electrical field to bilayer C2N, the band gap decreases and a semiconductor-to-metal transition can occur. Our results also confirm that uniaxial and biaxial strain can effectively alter the band gap of C2N monolayer. Furthermore, we show that the electronic and magnetic properties of C2N can be modified by the adsorption and substitution of various atoms. Depending on the species of embedded atoms, they may induce semiconductor (O, C, Si and Be), metal (S, N, P, Na, K, Mg and Ca), dilute-magnetic semiconductor (H, F, B), or ferro-magnetic-metal (Cl, Li) character in C2N monolayer. It was also found that the inclusion of hydrogen or oxygen impurities and nitrogen vacancies, can induce magnetism in the C2N monolayer. These extensive calculations can be useful to guide future studies to modify the electronic/optical properties of two-dimensional materials. (C) 2019 Elsevier Ltd. All rights reserved. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000502548500044 | Publication Date | 2019-10-22 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0008-6223 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 10.9 | Times cited | 49 | Open Access | |
| Notes | ; This work was supported by the National Research Foundation of Korea grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). We are thankful for comments by Meysam Baghery Tagani from department of physics in University of Guilan and Bohayra Mortazavi from Gottfried Wilhelm Leibniz Universitat Hannover, Hannover, Germany. ; | Approved | Most recent IF: 10.9; 2020 IF: 6.337 | ||
| Call Number | UA @ admin @ c:irua:165024 | Serial | 6283 | ||
| Permanent link to this record | |||||
| Author | Khalilov, U.; Neyts, E.C. | ||||
| Title | Mechanisms of selective nanocarbon synthesis inside carbon nanotubes | Type | A1 Journal article | ||
| Year | 2021 | Publication | Carbon | Abbreviated Journal | Carbon |
| Volume | 171 | Issue | Pages | 72-78 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The possibility of confinement effects inside a carbon nanotube provides new application opportunities, e.g., growth of novel carbon nanostructures. However, the understanding the precise role of catalystfeedstock in the nanostructure synthesis is still elusive. In our simulation-based study, we investigate the Ni-catalyzed growth mechanism of encapsulated carbon nanostructures, viz. double-wall carbon nanotube and graphene nanoribbon, from carbon and hydrocarbon growth precursors, respectively. Specifically, we find that the tube and ribbon growth is determined by a catalyst-vs-feedstock competition effect. We compare our results, i.e., growth mechanism and structure morphology with all available theoretical and experimental data. Our calculations show that all encapsulated nanostructures contain metal (catalyst) atoms and such structures are less stable than their pure counterparts. Therefore, we study the purification mechanism of these structures. In general, this study opens a possible route to the controllable synthesis of tubular and planar carbon nanostructures for today’s nanotechnology. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000598371500009 | Publication Date | 2020-09-02 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0008-6223 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 6.337 | Times cited | Open Access | OpenAccess | |
| Notes | Fund of Scientific Research Flanders, 12M1318N ; Universiteit Antwerpen; Flemish Supercomputer Centre; Hercules Foundation; Flemish Government; The authors gratefully acknowledge the financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant number 12M1318N. The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Centre (VSC), funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA, Belgium. | Approved | Most recent IF: 6.337 | ||
| Call Number | PLASMANT @ plasmant @c:irua:172459 | Serial | 6414 | ||
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| Author | Fukuhara, S.; Bal, K.M.; Neyts, E.C.; Shibuta, Y. | ||||
| Title | Entropic and enthalpic factors determining the thermodynamics and kinetics of carbon segregation from transition metal nanoparticles | Type | A1 Journal article | ||
| Year | 2021 | Publication | Carbon | Abbreviated Journal | Carbon |
| Volume | 171 | Issue | Pages | 806-813 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The free energy surface (FES) for carbon segregation from nickel nanoparticles is obtained from advanced molecular dynamics simulations. A suitable reaction coordinate is developed that can distinguish dissolved carbon atoms from segregated dimers, chains and junctions on the nanoparticle surface. Because of the typically long segregation time scale (up to ms), metadynamics simulations along the developed reaction coordinate are used to construct FES over a wide range of temperatures and carbon concentrations. The FES revealed the relative stability of different stages in the segregation process, and free energy barriers and rates of the individual steps could then be calculated and decomposed into enthalpic and entropic contributions. As the carbon concentration in the nickel nanoparticle increases, segregated carbon becomes more stable in terms of both enthalpy and entropy. The activation free energy of the reaction also decreases with the increase of carbon concentration, which can be mainly attributed to entropic effects. These insights and the methodology developed to obtain them improve our understanding of carbon segregation process across materials science in general, and the nucleation and growth of carbon nanotube in particular. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000598371500084 | Publication Date | 2020-09-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0008-6223 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.337 | Times cited | Open Access | OpenAccess | |
| Notes | Scientific Research, 19H02415 ; JSPS, 18J22727 ; Japan Society for the Promotion of Science; JSPS; JSPS; FWO; Research Foundation; Flanders, 12ZI420N ; This work was supported by Grant-in-Aid for Scientific Research (B) (No.19H02415) and Grant-in-Aid for JSPS Research Fellow (No.18J22727) from Japan Society for the Promotion of Science (JSPS), Japan. S.F. was supported by JSPS through the Program for 812 | Approved | Most recent IF: 6.337 | ||
| Call Number | PLASMANT @ plasmant @c:irua:172452 | Serial | 6421 | ||
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| Author | Bafekry, A.; Yagmurcukardes, M.; Shahrokhi, M.; Ghergherehchi, M. | ||||
| Title | Electro-optical properties of monolayer and bilayer boron-doped C₃N: Tunable electronic structure via strain engineering and electric field | Type | A1 Journal article | ||
| Year | 2020 | Publication | Carbon | Abbreviated Journal | Carbon |
| Volume | 168 | Issue | Pages | 220-229 | |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | In this work, the structural, electronic and optical properties of monolayer and bilayer of boron doped C3N are investigated by means of density functional theory-based first-principles calculations. Our results show that with increasing the B dopant concentration from 3.1% to 12.5% in the hexagonal pattern, an indirect-to-direct band gap (0.8 eV) transition occurs. Furthermore, we study the effect of electric field and strain on the B doped C3N bilayer (B-C3N@2L). It is shown that by increasing E-field strength from 0.1 to 0.6V/angstrom, the band gap displays almost a linear decreasing trend, while for the > 0.6V/angstrom, we find dual narrow band gap with of 50 meV (in parallel E-field) and 0.4 eV (in antiparallel E-field). Our results reveal that in-plane and out-of-plane strains can modulate the band gap and band edge positions of the B-C3N@2L. Overall, we predict that B-C3N@2L is a new platform for the study of novel physical properties in layered two-dimensional materials (2DM) which may provide new opportunities to realize high-speed low-dissipation devices. (C) 2020 Elsevier Ltd. All rights reserved. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000565900900008 | Publication Date | 2020-07-13 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0008-6223 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 10.9 | Times cited | 21 | Open Access | |
| Notes | ; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government(MSIT) (NRF-2017R1A2B2011989). M. Yagmurcukardes acknowledges Flemish Science Foundation (FWO-VI) by a postdoctoral fellowship. ; | Approved | Most recent IF: 10.9; 2020 IF: 6.337 | ||
| Call Number | UA @ admin @ c:irua:171914 | Serial | 6500 | ||
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| Author | Chen, X.; Bouhon, A.; Li, L.; Peeters, F.M.; Sanyal, B. | ||||
| Title | PAI-graphene : a new topological semimetallic two-dimensional carbon allotrope with highly tunable anisotropic Dirac cones | Type | A1 Journal article | ||
| Year | 2020 | Publication | Carbon | Abbreviated Journal | Carbon |
| Volume | 170 | Issue | Pages | 477-486 | |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Using evolutionary algorithm for crystal structure prediction, we present a new stable two-dimensional (2D) carbon allotrope composed of polymerized as-indacenes (PAI) in a zigzag pattern, namely PAI-graphene whose energy is lower than most of the reported 2D allotropes of graphene. Crucially, the crystal structure realizes a nonsymmorphic layer group that enforces a nontrivial global topology of the band structure with two Dirac cones lying perfectly at the Fermi level. The absence of electron/hole pockets makes PAI-graphene a pristine crystalline topological semimetal having anisotropic Fermi velocities with a high value of 7.0 x 10(5) m/s. We show that while the semimetallic property of the allotrope is robust against the application of strain, the positions of the Dirac cone and the Fermi velocities can be modified significantly with strain. Moreover, by combining strain along both the x- and y-directions, two band inversions take place at G leading to the annihilation of the Dirac nodes demonstrating the possibility of strain-controlled conversion of a topological semimetal into a semiconductor. Finally we formulate the bulk-boundary correspondence of the topological nodal phase in the form of a generalized Zak-phase argument finding a perfect agreement with the topological edge states computed for different edge-terminations. (C) 2020 The Author(s). Published by Elsevier Ltd. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000579779800047 | Publication Date | 2020-08-21 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0008-6223 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 10.9 | Times cited | 27 | Open Access | |
| Notes | ; We thank S. Nahas, for helpful discussions. This work is supported by the project grant (2016e05366) and Swedish Research Links program grant (2017e05447) from the Swedish Research Council, the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl), the FLAG-ERA project TRANS 2D TMD. Linyang Li acknowledges financial support from the Natural Science Foundation of Hebei Province (Grant No. A2020202031). X.C. thanks China scholarship council for financial support (No. 201606220031). X.C. and B.S. acknowledge SNIC-UPPMAX, SNIC-HPC2N, and SNIC-NSC centers under the Swedish National Infrastructure for Computing (SNIC) resources for the allocation of time in high-performance supercomputers. Moreover, supercomputing resources from PRACE DECI-15 project DYNAMAT are gratefully acknowledged. ; | Approved | Most recent IF: 10.9; 2020 IF: 6.337 | ||
| Call Number | UA @ admin @ c:irua:173513 | Serial | 6577 | ||
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| Author | Kleshch, V.I.; Porshyn, V.; Orekhov, A.S.; Orekhov, A.S.; Lützenkirchen-Hecht, D.; Obraztsov, A.N. | ||||
| Title | Carbon single-electron point source controlled by Coulomb blockade | Type | A1 Journal article | ||
| Year | 2021 | Publication | Carbon | Abbreviated Journal | Carbon |
| Volume | 171 | Issue | Pages | 154-160 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The Coulomb blockade effect is commonly used in solid state electronics for the control of electron flow at the single-particle level. Potentially, it allows the creation of single-electron point sources demanded for prospective electron microscopy instruments and other vacuum electronics devices. Here we realize this potential via creation of a stable point electron source composed of a carbon nanowire electrically coupled to a diamond nanotip by a tunnel junction. Using energy spectroscopy analysis, we characterize the electrons liberated from the nanometer scale carbon heterostructures in time and energy domains. Our experimental results demonstrate perfect agreement with theory prediction of Coulomb oscillations of the Fermi level in the nanowire and allow to determine the mechanisms of their suppression. Persistence of the oscillations at room temperature, high intensity field emission with currents up to 1 mA, and other characteristics of our emitters are very promising for practical realization of coherent single-electron guns. |
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| Language | Wos | 000598371500018 | Publication Date | 2020-09-06 | |
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| ISSN |
0008-6223 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.337 | Times cited | Open Access | OpenAccess | |
| Notes | The work was supported by Russian Science Foundation (Project No. 19-72-10067). | Approved | Most recent IF: 6.337 | ||
| Call Number | EMAT @ emat @c:irua:175013 | Serial | 6670 | ||
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| Author | Pandey, T.; Covaci, L.; Peeters, F.M. | ||||
| Title | Tuning flexoelectricty and electronic properties of zig-zag graphene nanoribbons by functionalization | Type | A1 Journal article | ||
| Year | 2021 | Publication | Carbon | Abbreviated Journal | Carbon |
| Volume | 171 | Issue | Pages | 551-559 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | The flexoelectric and electronic properties of zig-zag graphene nanoribbons are explored under mechanical bending using state of the art first principles calculations. A linear dependence of the bending induced out of plane polarization on the applied strain gradient is found. The inferior flexoelectric properties of graphene nanoribbons can be improved by more than two orders of magnitude by hydrogen and fluorine functionalization (CH and CF nanoribbons). A large out of plane flexoelectric effect is predicted for CF nanoribbons. The origin of this enhancement lies in the electro-negativity difference between carbon and fluorine atoms, which breaks the out of plane charge symmetry even for a small strain gradient. The flexoelectric effect can be further improved by co-functionalization with hydrogen and fluorine (CHF Janus-type nanoribbon), where a spontaneous out of plane dipole moment is formed even for flat nanoribbons. We also find that bending can control the charge localization of valence band maxima and therefore enables the tuning of the hole effective masses and band gaps. These results present an important advance towards the understanding of flexoelectric and electronic properties of hydrogen and fluorine functionalized graphene nanoribbons, which can have important implications for flexible electronic applications. (C) 2020 Elsevier Ltd. All rights reserved. | ||||
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| Corporate Author | Thesis | ||||
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| Language | Wos | 000598371500058 | Publication Date | 2020-09-17 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0008-6223 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.337 | Times cited | 11 | Open Access | OpenAccess |
| Notes | ; The computational resources and services used for the first-principles calculations in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Flemish Science Foundation (FWO-VI). T. P. is supported by a postdoctoral research fellowship from BOF-UAntwerpen. ; | Approved | Most recent IF: 6.337 | ||
| Call Number | UA @ admin @ c:irua:175014 | Serial | 6700 | ||
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| Author | Veronesi, S.; Pfusterschmied, G.; Fabbri, F.; Leitgeb, M.; Arif, O.; Esteban, D.A.; Bals, S.; Schmid, U.; Heun, S. | ||||
| Title | 3D arrangement of epitaxial graphene conformally grown on porousified crystalline SiC | Type | A1 Journal article | ||
| Year | 2022 | Publication | Carbon | Abbreviated Journal | Carbon |
| Volume | 189 | Issue | Pages | 210-218 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | |||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000760358800008 | Publication Date | 2021-12-17 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0008-6223 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 10.9 | Times cited | 3 | Open Access | OpenAccess |
| Notes | Horizon 2020; European Commission; Horizon 2020 Framework Programme; European Research Council, 128 731 019 ; European Research Council, REALNANO 815 128 ; sygmaSB | Approved | Most recent IF: 10.9 | ||
| Call Number | EMAT @ emat @c:irua:186583 | Serial | 6952 | ||
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