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Author |
Oliveira, M.C.; Yusupov, M.; Cordeiro, R.M.; Bogaerts, A. |
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Title |
Unraveling the permeation of reactive species across nitrated membranes by computer simulations |
Type |
A1 Journal Article;Reactive oxygen and nitrogen species |
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Year |
2021 |
Publication  |
Computers In Biology And Medicine |
Abbreviated Journal |
Comput Biol Med |
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Volume |
136 |
Issue |
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Pages |
104768 |
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Keywords |
A1 Journal Article;Reactive oxygen and nitrogen species; Nitro-oxidative stress; Molecular dynamics simulations; Nitrated membranes; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
Reactive oxygen and nitrogen species (RONS) are involved in many biochemical processes, including nitrooxidative stress that causes cancer cell death, observed in cancer therapies such as photodynamic therapy and cold atmospheric plasma. However, their mechanisms of action and selectivity still remain elusive due to the complexity of biological cells. For example, it is not well known how RONS generated by cancer therapies permeate the cell membrane to cause nitro-oxidative damage. There are many studies dedicated to the permeation of RONS across native and oxidized membranes, but not across nitrated membranes, another lipid product also generated during nitro-oxidative stress. Herein, we performed molecular dynamics (MD) simulations to calculate the free energy barrier of RONS permeation across nitrated membranes. Our results show that hydrophilic RONS, such as hydroperoxyl radical (HO2) and peroxynitrous acid (ONOOH), have relatively low barriers compared to hydrogen peroxide (H2O2) and hydroxyl radical (HO), and are more prone to permeate the membrane than for the native or peroxidized membranes, and similar to aldehyde-oxidized membranes. Hydrophobic RONS like molecular oxygen (O2), nitrogen dioxide (NO2) and nitric oxide (NO) even have insignificant barriers for permeation. Compared to native and peroxidized membranes, nitrated membranes are more permeable, suggesting that we must not only consider oxidized membranes during nitro-oxidative stress, but also nitrated membranes, and their role in cancer therapies. |
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Wos |
000696938800003 |
Publication Date |
2021-08-17 |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0010-4825 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.836 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
We thank University of Antwerp and Coordination of Superior Level Staff Improvement (CAPES, Brazil) for the scholarship granted and for providing the computational resources needed for completion of this work. M. Yusupov acknowledges the Flanders Research Foundation (grant 1200219N) for financial support. |
Approved |
Most recent IF: 1.836 |
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Call Number |
PLASMANT @ plasmant @c:irua:181082 |
Serial |
6807 |
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Author |
Ercolani, G.; Gorle, C.; Garcia Sánchez, C.; Corbari, C.; Mancini, M. |
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Title |
RAMS and WRF sensitivity to grid spacing in large-eddy simulations of the dry convective boundary layer |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Computers and fluids |
Abbreviated Journal |
Comput Fluids |
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Volume |
123 |
Issue |
123 |
Pages |
54-71 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Large-eddy simulations (LESS) are frequently used to model the planetary boundary layer, and the choice of the grid cell size, numerical schemes and sub grid model can significantly influence the simulation results. In the present paper the impact of grid spacing on LES of an idealized atmospheric convective boundary layer (CBL), for which the statistics and flow structures are well understood, is assessed for two mesoscale models: the Regional Atmospheric Modeling System (RAMS) and the Weather Research and Forecasting model (WRF). Nine simulations are performed on a fixed computational domain (6 x 6 x 2 km), combining three different horizontal (120, 60, 30 m) and vertical (20, 10, 5 m) spacings. The impact of the cell size on the CBL is investigated by comparing turbulence statistics and velocity spectra. The results demonstrate that both WRF and RAMS can perform LES of the CBL under consideration without requiring extremely high computational loads, but they also indicate the importance of adopting a computational grid that is adequate for the numerical schemes and subgrid models used. In both RAMS and WRF a horizontal cell size of 30 m is required to obtain a suitable turbulence reproduction throughout the CBL height. Considering the vertical grid spacing, WRF produced similar results for all the three tested values, while in RAMS it should be ensured that the aspect ratio of the cells does not exceed a value of 3. The two models were found to behave differently in function of the grid resolution, and they have different shortcomings in their prediction of CBL turbulence. WRF exhibits enhanced damping at the smallest scales, while RAMS is prone to the appearance of spurious fluctuations in the flow when the grid aspect ratio is too high. (C) 2015 Elsevier Ltd. All rights reserved. |
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Place of Publication |
Oxford |
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Wos |
000365367500006 |
Publication Date |
2015-10-08 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0045-7930 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.313 |
Times cited |
3 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.313; 2015 IF: 1.619 |
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Call Number |
UA @ lucian @ c:irua:130200 |
Serial |
4236 |
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Author |
Sébilleau, D.; Natoli, C.; Gavaza, G.M.; Zhao, H.; da Pieve, F.; Hatada, K. |
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Title |
MsSpec-1.0 : a multiple scattering package for electron spectroscopies in material science |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Computer physics communications |
Abbreviated Journal |
Comput Phys Commun |
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Volume |
182 |
Issue |
12 |
Pages |
2567-2579 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
We present a multiple scattering package to calculate the cross-section of various spectroscopies namely photoelectron diffraction (PED), Auger electron diffraction (AED), X-ray absorption (XAS), low-energy electron diffraction (LEED) and Auger photoelectron coincidence spectroscopy (APECS). This package is composed of three main codes, computing respectively the cluster, the potential and the cross-section. In the latter case, in order to cover a range of energies as wide as possible, three different algorithms are provided to perform the multiple scattering calculation: full matrix inversion, series expansion or correlation expansion of the multiple scattering matrix. Numerous other small Fortran codes or bash/csh shell scripts are also provided to perform specific tasks. The cross-section code is built by the user from a library of subroutines using a makefile. |
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Place of Publication |
Amsterdam |
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Wos |
000295769700014 |
Publication Date |
2011-07-28 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0010-4655; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.936 |
Times cited |
6 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.936; 2011 IF: 3.268 |
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Call Number |
UA @ lucian @ c:irua:93288 |
Serial |
2208 |
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Author |
Arsoski, V.V.; Čukarić, N.A.; Tadic, M.Z.; Peeters, F.M. |
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Title |
An efficient finite-difference scheme for computation of electron states in free-standing and core-shell quantum wires |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Computer physics communications |
Abbreviated Journal |
Comput Phys Commun |
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Volume |
197 |
Issue |
197 |
Pages |
17-26 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The electron states in axially symmetric quantum wires are computed by means of the effective-mass Schrodinger equation, which is written in cylindrical coordinates phi, rho, and z. We show that a direct discretization of the Schrodinger equation by central finite differences leads to a non-symmetric Hamiltonian matrix. Because diagonalization of such matrices is more complex it is advantageous to transform it in a symmetric form. This can be done by the Liouville-like transformation proposed by Rizea et al. (2008), which replaces the wave function psi(rho) with the function F(rho) = psi(rho)root rho and transforms the Hamiltonian accordingly. Even though a symmetric Hamiltonian matrix is produced by this procedure, the computed wave functions are found to be inaccurate near the origin, and the accuracy of the energy levels is not very high. In order to improve on this, we devised a finite-difference scheme which discretizes the Schrodinger equation in the first step, and then applies the Liouville-like transformation to the difference equation. Such a procedure gives a symmetric Hamiltonian matrix, resulting in an accuracy comparable to the one obtained with the finite element method. The superior efficiency of the new finite-difference scheme (FDM) is demonstrated for a few p-dependent one-dimensional potentials which are usually employed to model the electron states in free-standing and core shell quantum wires. The new scheme is compared with the other FDM schemes for solving the effective-mass Schrodinger equation, and is found to deliver energy levels with much smaller numerical error for all the analyzed potentials. It also gives more accurate results than the scheme of Rizea et al., except for the ground state of an infinite rectangular potential in freestanding quantum wires. Moreover, the PT symmetry is invoked to explain similarities and differences between the considered FDM schemes. (C) 2015 Elsevier B.V. All rights reserved. |
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Place of Publication |
Amsterdam |
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Wos |
000362919500003 |
Publication Date |
2015-08-08 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0010-4655 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.936 |
Times cited |
4 |
Open Access |
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Notes |
; This work was supported by the Ministry of Education, Science, and Technological Development of Serbia (project III 45003) and the Fonds Wetenschappelijk Onderzoek (Belgium). ; |
Approved |
Most recent IF: 3.936; 2015 IF: 3.112 |
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Call Number |
UA @ lucian @ c:irua:129412 |
Serial |
4139 |
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Author |
Nakhaee, M.; Ketabi, S.A.; Peeters, F.M. |
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Title |
Tight-binding studio : a technical software package to find the parameters of tight-binding Hamiltonian |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Computer Physics Communications |
Abbreviated Journal |
Comput Phys Commun |
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Volume |
254 |
Issue |
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Pages |
107379-10 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We present the Tight-Binding Studio (TB Studio) software package that calculates the different parameters of a tight-binding Hamiltonian from a set of Bloch energy bands obtained from first principle theories such as density functional theory, Hartree-Fock calculations or semi-empirical band-structure theory. This will be helpful for scientists who are interested in studying electronic and optical properties of structures using Green's function theory within the tight-binding approximation. TB Studio is a cross-platform application written in C++ with a graphical user interface design that is user-friendly and easy to work with. This software is powered by Linear Algebra Package C interface library for solving the eigenvalue problems and the standard high performance OpenGL graphic library for real time plotting. TB Studio and its examples together with the tutorials are available for download from tight-binding.com. Program summary Program Title: Tight-Binding Studio Program Files doi:http://dx.doi.org/10.17632/j6x5mwzm2d.1 Licensing provisions: LGPL Programming language: C++ External routines: BLAS, LAPACK, LAPACKE, wxWidgets, OpenGL, MathGL Nature of problem: Obtaining Tight-Binding Hamiltonian from a set of Bloch energy bands obtained from first-principles calculations. Solution method: Starting from the simplified LCAO method, a tight-binding model in the two-center approximation is constructed. The Slater and Koster (SK) approach is used to calculate the parameters of the TB Hamiltonian. By using non-linear fitting approaches the optimal values of the SK parameters are obtained such that the TB energy eigenvalues are as close as possible to those from first-principles calculations. We obtain the expression for the Hamiltonian and the overlap matrix elements between the different orbitals of the different atoms in an orthogonal or non-orthogonal basis set. (C) 2020 Elsevier B.V. All rights reserved. |
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Wos |
000541251200030 |
Publication Date |
2020-05-18 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0010-4655 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.3 |
Times cited |
27 |
Open Access |
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Notes |
; This work was supported by the Methusalem program of the Flemish government, Belgium and M. Nakhaee was supported by a BOF-fellowship (UAntwerpen), Belgium. ; |
Approved |
Most recent IF: 6.3; 2020 IF: 3.936 |
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Call Number |
UA @ admin @ c:irua:170149 |
Serial |
6630 |
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Author |
Fang, C.M.; van Huis, M.A.; Zandbergen, H.W. |
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Title |
Stability and structures of the CFCC-TmC phases : a first-principles study |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Computational materials science |
Abbreviated Journal |
Comp Mater Sci |
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Volume |
51 |
Issue |
1 |
Pages |
146-150 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The η-M6C, γ-M23C6, and π-M11C2 phases (M = Cr, Mn and Fe) have complex cubic lattices with lattice parameters of approximately 1.0 nm. They belong to the CFCC-TmC family (complex face-centered cubic transition metal carbides), display a rich variety of crystal structures, and play in important role in iron alloys and steels. Here we show that first-principles calculations predict high stability for the γ-M23C6 and η-M6C phases, and instability for the π-M11C2 phases, taking into account various compositional and structural possibilities. The calculations also show a wide variety in magnetic properties. The Cr-containing phases were found to be non-magnetic and the Fe-phases to be ferromagnetic, while the Mn-containing phases were found to be either ferrimagnetic or non-magnetic. Details of the local atomic structures, and the formation and stability of these precipitates in alloys are discussed. |
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Wos |
000296214300020 |
Publication Date |
2011-08-29 |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISSN |
0927-0256; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.292 |
Times cited |
18 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.292; 2012 IF: 1.878 |
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Call Number |
UA @ lucian @ c:irua:93277 |
Serial |
3119 |
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Author |
Gonzalez-Garcia, A.; Lopez-Perez, W.; Rivera-Julio, J.; Peeters, F.M.; Mendoza-Estrada, V.; Gonzalez-Hernandez, R. |
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Title |
Structural, mechanical and electronic properties of two-dimensional structure of III-arsenide (111) binary compounds: An ab-initio study |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Computational materials science |
Abbreviated Journal |
Comp Mater Sci |
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Volume |
144 |
Issue |
144 |
Pages |
285-293 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Structural, mechanical and electronic properties of two-dimensional single-layer hexagonal structures in the (111) crystal plane of IIIAs-ZnS systems (III = B, Ga and In) are studied by first-principles calculations based on density functional theory (DFT). Elastic and phonon dispersion relation display that 2D h-IIIAs systems (III = B, Ga and In) are both mechanical and dynamically stable. Electronic structures analysis show that the semiconducting nature of the 3D-IIIAs compounds is retained by their 2D single layer counterpart. Furthermore, density of states reveals the influence of sigma and pi bonding in the most stable geometry (planar or buckled) for 2D h-IIIAs systems. Calculations of elastic constants show that the Young's modulus, bulk modulus and shear modulus decrease for 2D h-IIIAs binary compounds as we move down on the group of elements of the periodic table. In addition, as the bond length between the neighboring cation-anion atoms increases, the 2D h-IIIAs binary compounds display less stiffness and more plasticity. Our findings can be used to understand the contribution of the r and p bonding in the most stable geometry (planar or buckled) for 2D h-IIIAs systems. Structural and electronic properties of h-IIIAs systems as a function of the number of layers have been also studied. It is shown that h-BAs keeps its planar geometry while both h-GAs and h-InAs retained their buckled ones obtained by their single layers. Bilayer h-IIIAs present the same bandgap nature of their counterpart in 3D. As the number of layers increase from 2 to 4, the bandgap width for layered h-IIIAs decreases until they become semimetal or metal. Interestingly, these results are different to those found for layered h-GaN. The results presented in this study for single and few-layer h-IIIAs structures could give some physical insights for further theoretical and experimental studies of 2D h-IIIV-like systems. (C) 2017 Elsevier B.V. All rights reserved. |
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Wos |
000424902300036 |
Publication Date |
2017-12-29 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0927-0256 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.292 |
Times cited |
3 |
Open Access |
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Notes |
; This work has been carried out by the financial support of Universidad del Norte and Colciencias (Administrative Department of Science, Technology and Research of Colombia) under Convocatoria 712 – Convocatoria para proyectos de investigacion en Ciencias Basicas, ano 2015, Cod: 121571250192, Contrato 110-216. ; |
Approved |
Most recent IF: 2.292 |
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Call Number |
UA @ lucian @ c:irua:149897UA @ admin @ c:irua:149897 |
Serial |
4949 |
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Author |
Grubova, I.Y.; Surmeneva, M.A.; Huygh, S.; Surmenev, R.A.; Neyts, E.C. |
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Title |
Effects of silicon doping on strengthening adhesion at the interface of the hydroxyapatite-titanium biocomposite : a first-principles study |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Computational materials science |
Abbreviated Journal |
Comp Mater Sci |
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Volume |
159 |
Issue |
159 |
Pages |
228-234 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In this paper we employ first-principles calculations to investigate the effect of substitutional Si doping in the amorphous calcium-phosphate (a-HAP) structure on the work of adhesion, integral charge transfer, charge density difference and theoretical tensile strengths between an a-HAP coating and amorphous titanium dioxide (a-TiO2) substrate systemically. Our calculations demonstrate that substitution of a P atom by a Si atom in a-HAP (a-Si-HAP) with the creation of OH-vacancies as charge compensation results in a significant increase of the bonding strength of the coating to the substrate. The work of adhesion of the optimized Si-doped interfaces reaches a value of up to -2.52 J m(-2), which is significantly higher than for the stoichiometric a-HAP/a-TiO2. Charge density difference analysis indicates that the dominant interactions at the interface have significant covalent character, and in particular two Ti-O and three Ca-O bonds are formed for a-Si-HAP/a-TiO2 and one Ti-O and three Ca-O bonds for a-HAP/a-TiO2. From the stress-strain curve, the Young's modulus of a-Si-HAP/a-TiO2 is calculated to be about 25% higher than that of the a-HAP/a-TiO2, and the yielding stress is about 2 times greater than that of the undoped model. Our calculations therefore demonstrate that the presence of Si in the a-HAP structure strongly alters not only the bioactivity and resorption rates, but also the mechanical properties of the a-HAP/a-TiO2 interface. The results presented here provide an important theoretical insight into the nature of the chemical bonding at the a-HAP/a-TiO2 interface, and are particularly significant for the practical medical applications of HAP-based biomaterials. |
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Wos |
000457856900023 |
Publication Date |
2018-12-18 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0927-0256 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.292 |
Times cited |
1 |
Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 2.292 |
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Call Number |
UA @ admin @ c:irua:157480 |
Serial |
5272 |
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Author |
Fukuhara, S.; Bal, K.M.; Neyts, E.C.; Shibuta, Y. |
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Title |
Accelerated molecular dynamics simulation of large systems with parallel collective variable-driven hyperdynamics |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Computational Materials Science |
Abbreviated Journal |
Comp Mater Sci |
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Volume |
177 |
Issue |
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Pages |
109581 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The limitation in time and length scale is a major issue of molecular dynamics (MD) simulation. Although several methods have been developed to extend the MD time scale, their performance usually deteriorates with increasing system size. Therefore, an acceleration method which is applicable to large systems is required to bridge the gap between the MD simulations and target phenomena. In this study, an accelerated MD method for large system is developed based on the collective variable-driven hyperdynamics (CVHD) method [K.M. Bal and E.C. Neyts, 2015]. The key idea is to run CVHD in parallel with rate control and accelerate multiple possible events simultaneously. Using this novel method, carbon diffusion in bcc-iron bicrystal with grain boundary is examined as an application for practical materials. Carbon atoms reaching at the grain boundary are trapped whereas carbon atoms in the bulk region diffuse randomly, and both dynamic regimes can be simultaneously accelerated with the parallel CVHD technique. |
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Wos |
000519576300001 |
Publication Date |
2020-02-08 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0927-0256 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.3 |
Times cited |
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Open Access |
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Notes |
JSPS, J22727 ; Japan Society for the Promotion of Science; 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 Leading Graduate Schools (MERIT). Data availability The data required to reproduce these findings are available from the corresponding authors upon reasonable request. |
Approved |
Most recent IF: 3.3; 2020 IF: 2.292 |
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| |
Call Number |
PLASMANT @ plasmant @c:irua:166773 |
Serial |
6333 |
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| Permanent link to this record |
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| |
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Author |
Hassani, N.; Yagmurcukardes, M.; Peeters, F.M.; Neek-Amal, M. |
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| |
Title |
Chlorinated phosphorene for energy application |
Type |
A1 Journal article |
| |
Year |
2024 |
Publication |
Computational materials science |
Abbreviated Journal |
|
|
| |
Volume |
231 |
Issue |
|
Pages |
112625-112628 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The influence of decoration with impurities and the composition dependent band gap in 2D materials has been the subject of debate for a long time. Here, by using Density Functional Theory (DFT) calculations, we systematically disclose physical properties of chlorinated phosphorene having the stoichiometry of PmCln. By analyzing the adsorption energy, charge density, migration energy barrier, structural, vibrational, and electronic properties of chlorinated phosphorene, we found that (I) the Cl-P bonds are strong with binding energy Eb =-1.61 eV, decreases with increasing n. (II) Cl atoms on phosphorene have anionic feature, (III) the migration path of Cl on phosphorene is anisotropic with an energy barrier of 0.38 eV, (IV) the phonon band dispersion reveal that chlorinated phosphorenes are stable when r <= 0.25 where r = m/n, (V) chlorinated phosphorenes is found to be a photonic crystal in the frequency range of 280 cm-1 to 325 cm-1, (VI) electronic band structure of chlorinated phosphorenes exhibits quasi-flat bands emerging around the Fermi level with widths in the range of 22 meV to 580 meV, and (VII) Cl adsorption causes a semiconducting to metallic/semi-metallic transition which makes it suitable for application as an electroactive material. To elucidate this application, we investigated the change in binding energy (Eb), specific capacity, and open-circuit voltage as a function of the density of adsorbed Cl. The theoretical storage capacity of the chlorinated phosphorene is found to be 168.19 mA h g-1with a large average voltage (similar to 2.08 V) which is ideal number as a cathode in chloride-ion batteries. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001110003400001 |
Publication Date |
2023-11-04 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0927-0256 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.3 |
Times cited |
2 |
Open Access |
Not_Open_Access |
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| |
Notes |
|
Approved |
Most recent IF: 3.3; 2024 IF: 2.292 |
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| |
Call Number |
UA @ admin @ c:irua:202125 |
Serial |
9008 |
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| Permanent link to this record |
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Author |
Hassani, N.; Movafegh-Ghadirli, A.; Mahdavifar, Z.; Peeters, F.M.; Neek-Amal, M. |
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| |
Title |
Two new members of the covalent organic frameworks family : crystalline 2D-oxocarbon and 3D-borocarbon structures |
Type |
A1 Journal article |
| |
Year |
2024 |
Publication |
Computational materials science |
Abbreviated Journal |
|
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| |
Volume |
241 |
Issue |
|
Pages |
1-9 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Oxocarbons, known for over two centuries, have recently revealed a long-awaited facet: two-dimensional crystalline structures. Employing an intelligent global optimization algorithm (IGOA) alongside densityfunctional calculations, we unearthed a quasi -flat oxocarbon (C 6 0 6 ), featuring an oxygen -decorated hole, and a novel 3D-borocarbon. Comparative analyses with recently synthesized isostructures, such as 2D -porous carbon nitride (C 6 N 6 ) and 2D -porous boroxine (B 6 0 6 ), highlight the unique attributes of these compounds. All structures share a common stoichiometry of X 6 Y 6 (which we call COF-66), where X = B, C, and Y = B, N, O (with X not equal Y), exhibiting a 2D -crystalline structure, except for borocarbon C 6 B 6 , which forms a 3D crystal. In our comprehensive study, we conducted a detailed exploration of the electronic structure of X 6 Y 6 compounds, scrutinizing their thermodynamic properties and systematically evaluating phonon stability criteria. With expansive surface areas, diverse pore sizes, biocompatibility, pi-conjugation, and distinctive photoelectric properties, these structures, belonging to the covalent organic framework (COF) family, present enticing prospects for fundamental research and hold potential for biosensing applications. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001215960700001 |
Publication Date |
2024-04-23 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0927-0256 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
3.3 |
Times cited |
|
Open Access |
|
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| |
Notes |
|
Approved |
Most recent IF: 3.3; 2024 IF: 2.292 |
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| |
Call Number |
UA @ admin @ c:irua:206005 |
Serial |
9179 |
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| Permanent link to this record |
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Author |
Pardoen, T.; Colla, M.-S.; Idrissi, H.; Amin-Ahmadi, B.; Wang, B.; Schryvers, D.; Bhaskar, U.K.; Raskin, J.-P. |
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Title |
A versatile lab-on-chip test platform to characterize elementary deformation mechanisms and electromechanical couplings in nanoscopic objects |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Comptes rendus : physique |
Abbreviated Journal |
Cr Phys |
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| |
Volume |
17 |
Issue |
17 |
Pages |
485-495 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
A nanomechanical on-chip test platform has recently been developed to deform under a variety of loading conditions freestanding thin films, ribbons and nanowires involving submicron dimensions. The lab-on-chip involves thousands of elementary test structures from which the elastic modulus, strength, strain hardening, fracture, creep properties can be extracted. The technique is amenable to in situ transmission electron microscopy (TEM) investigations to unravel the fundamental underlying deformation and fracture mechanisms that often lead to size-dependent effects in small-scale samples. The method allows addressing electrical and magnetic couplings as well in order to evaluate the impact of large mechanical stress levels on different solid-state physics phenomena. We had the chance to present this technique in details to Jacques Friedel in 2012 who, unsurprisingly, made a series of critical and very relevant suggestions. In the spirit of his legacy, the paper will address both mechanics of materials related phenomena and couplings with solids state physics issues. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000373524300020 |
Publication Date |
2015-12-01 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1631-0705 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.048 |
Times cited |
7 |
Open Access |
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Notes |
This research has been performed with the financial support of the “Politique scientifique fédérale” under the framework of the interuniversity attraction poles program, IAP7/21, as well as with the support of the “Communauté française de Belgique” under the program “Actions de recherche concertées” ARC 05/10-330 and ARC Convention No. 11/16-037. The support of the “Fonds belge pour la recherche dans l'industrie et l'agriculture (FRIA)” for M.-S. Colla is also gratefully acknowledged as are the FWO research projects G012012N “Understanding nanocrystalline mechanical behavior from structural investigations” for B. Amin-Ahmadi. |
Approved |
Most recent IF: 2.048 |
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| |
Call Number |
c:irua:129995 |
Serial |
4014 |
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| Permanent link to this record |
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Author |
Cotte, M.; Genty-Vincent, A.; Janssens, K.; Susini, J. |
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Title |
Applications of synchrotron X-ray nano-probes in the field of cultural heritage |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Comptes rendus : physique |
Abbreviated Journal |
Cr Phys |
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| |
Volume |
19 |
Issue |
7 |
Pages |
575-588 |
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| |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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| |
Abstract |
Synchrotron-based techniques are increasingly used in the field of cultural heritage, and this review focuses notably on the application of nano-beams to access high-spatial-resolution information on fragments sampled in historical or model artworks. Depending on the targeted information, various nano-analytical techniques can be applied, providing both identification and localization of the various components. More precisely, nano-X-ray fluorescence probes elements, nano-X-ray diffraction identify crystalline phases, and nano X-ray absorption spectroscopy is sensitive to speciation. Furthermore, computed tomography-based techniques can provide useful information about the morphology and in particular the porosity of materials. (C) 2018 Academie des sciences. Published by Elsevier Masson SAS. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000451631400006 |
Publication Date |
2018-08-13 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1631-0705; 1878-1535 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.048 |
Times cited |
3 |
Open Access |
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| |
Notes |
; ; |
Approved |
Most recent IF: 2.048 |
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| |
Call Number |
UA @ admin @ c:irua:156320 |
Serial |
5476 |
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| Permanent link to this record |
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Author |
Poma, G.; McGrath, T.J.; Christia, C.; Govindan, M.; Covaci, A. |
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Title |
Emerging halogenated flame retardants in the indoor environment |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Comprehensive analytical chemistry |
Abbreviated Journal |
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| |
Volume |
88 |
Issue |
|
Pages |
107-140 |
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Keywords |
A1 Journal article; Pharmacology. Therapy; Electron microscopy for materials research (EMAT); Toxicological Centre |
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| |
Abstract |
Indoor environments are considered an important contributor to external human exposure to halogenated flame retardants (HFRs) due to the large amounts of chemicals currently incorporated in indoor equipment and the time humans spend every day in indoor environments. In this chapter, the presence and use of novel brominated flame retardants (NBFRs), dechlorane plus (DPs), chlorinated organophosphorus flame retardants (Cl-PFRs) and chlorinated paraffins (CPs) in indoor dust, air and consumer products collected from different indoor microenvironments (homes, public indoor spaces, and vehicles) are discussed. While data on the concentrations of HFRs in indoor dust and air are widely available, figures are still scarce for consumer products, such as textiles and foams, furnishings, flooring, electric and electronic products and building materials. This knowledge gaps still represents the biggest obstacle in linking eventual sources of contamination to the presence and chemical patterns in indoor dust and air. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
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Publication Date |
2019-11-22 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
978-0-444-64339-1 |
ISBN |
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Additional Links |
UA library record |
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Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ admin @ c:irua:168776 |
Serial |
6505 |
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| Permanent link to this record |
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Author |
Kamminga, M.E.; Batuk, M.; Hadermann, J.; Clarke, S.J. |
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Title |
Misfit phase (BiSe)1.10NbSe2 as the origin of superconductivity in niobium-doped bismuth selenide |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Communications Materials |
Abbreviated Journal |
Commun Mater |
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Volume |
1 |
Issue |
1 |
Pages |
82 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Topological superconductivity is of great contemporary interest and has been proposed in doped Bi<sub>2</sub>Se<sub>3</sub>, in which electron-donating atoms such as Cu, Sr or Nb have been intercalated into the Bi<sub>2</sub>Se<sub>3</sub>structure. For Nb<sub><italic>x</italic></sub>Bi<sub>2</sub>Se<sub>3</sub>, with<italic>T</italic><sub>c</sub> ~ 3 K, it is assumed in the literature that Nb is inserted in the van der Waals gap. However, in this work an alternative origin for the superconductivity in Nb-doped Bi<sub>2</sub>Se<sub>3</sub>is established. In contrast to previous reports, it is deduced that Nb intercalation in Bi<sub>2</sub>Se<sub>3</sub>does not take place. Instead, the superconducting behaviour in samples of nominal composition Nb<sub><italic>x</italic></sub>Bi<sub>2</sub>Se<sub>3</sub>results from the (BiSe)<sub>1.10</sub>NbSe<sub>2</sub>misfit phase that is present in the sample as an impurity phase for small<italic>x</italic>(0.01 ≤ <italic>x</italic> ≤ 0.10) and as a main phase for large<italic>x</italic>(<italic>x</italic> = 0.50). The structure of this misfit phase is studied in detail using a combination of X-ray diffraction and transmission electron microscopy techniques. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000610580800001 |
Publication Date |
2020-11-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2662-4443 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
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Notes |
M.E.K. was supported by the Netherlands Organisation for Scientific Research (NWO, grant code 019.181EN.003). We also acknowledge support from the EPSRC (EP/ R042594/1, EP/P018874/1, EP/M020517/1) and the Leverhulme Trust (RPG-2018-377). J.H. acknowledges support from the University of Antwerp through BOF Grant No. 31445. We thank DLS Ltd for beam time (EE18786), Dr Clare Murray for assistance on I11 and Dr Jon Wade from the Department of Earth Sciences, University of Oxford for performing the SEM measurements. We also thank Dr Michal Dušak and Dr Václav Petřiček for their advice concerning the use of the Jana2006 software. |
Approved |
Most recent IF: NA |
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| |
Call Number |
EMAT @ emat @c:irua:176116 |
Serial |
6705 |
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Author |
Topalovic, D.B.; Arsoski, V.V.; Pavlovic, S.; Cukaric, N.A.; Tadic, M.Z.; Peeters, F.M. |
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Title |
On improving accuracy of finite-element solutions of the effective-mass Schrodinger equation for interdiffused quantum wells and quantum wires |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Communications in theoretical physics |
Abbreviated Journal |
Commun Theor Phys |
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Volume |
65 |
Issue |
1 |
Pages |
105-113 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We use the Galerkin approach and the finite-element method to numerically solve the effective-mass Schrodinger equation. The accuracy of the solution is explored as it varies with the range of the numerical domain. The model potentials are those of interdiffused semiconductor quantum wells and axially symmetric quantum wires. Also, the model of a linear harmonic oscillator is considered for comparison reasons. It is demonstrated that the absolute error of the electron ground state energy level exhibits a minimum at a certain domain range, which is thus considered to be optimal. This range is found to depend on the number of mesh nodes N approximately as alpha(0) log(e)(alpha 1) (alpha N-2), where the values of the constants alpha(0), alpha(1), and alpha(2) are determined by fitting the numerical data. And the optimal range is found to be a weak function of the diffusion length. Moreover, it was demonstrated that a domain range adaptation to the optimal value leads to substantial improvement of accuracy of the solution of the Schrodinger equation. |
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Place of Publication |
Wallingford |
Editor |
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Wos |
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Publication Date |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0253-6102; 1572-9494 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
0.989 |
Times cited |
|
Open Access |
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Notes |
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Approved |
Most recent IF: 0.989 |
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Call Number |
UA @ lucian @ c:irua:133213 |
Serial |
4216 |
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Author |
Semenov, M.Y.; Van Grieken, R. |
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Title |
Base cation fluxes in mountain landscapes of Lake Baikal southern shore |
Type |
A1 Journal article |
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Year |
2007 |
Publication |
Communications in soil science and plant analysis |
Abbreviated Journal |
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Volume |
38 |
Issue |
19-20 |
Pages |
2635-2646 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Wos |
000251885800005 |
Publication Date |
2007-11-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0010-3624 |
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:65351 |
Serial |
7551 |
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Author |
Chaves, A.; Farias, G.A.; Peeters, F.M.; Ferreira, R. |
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Title |
The Split-operator technique for the study of spinorial wavepacket dynamics |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Communications in computational physics |
Abbreviated Journal |
Commun Comput Phys |
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Volume |
17 |
Issue |
17 |
Pages |
850-866 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The split-operator technique for wave packet propagation in quantum systems is expanded here to the case of propagatingwave functions describing Schrodinger particles, namely, charge carriers in semiconductor nanostructures within the effective mass approximation, in the presence of Zeeman effect, as well as of Rashba and Dresselhaus spin-orbit interactions. We also demonstrate that simple modifications to the expanded technique allow us to calculate the time evolution of wave packets describing Dirac particles, which are relevant for the study of transport properties in graphene. |
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Corporate Author |
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Place of Publication |
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Editor |
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Language |
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Wos |
000353695400010 |
Publication Date |
2015-03-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1815-2406;1991-7120; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.004 |
Times cited |
24 |
Open Access |
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Notes |
; The authors gratefully acknowledge fruitful discussions with J. M. Pereira Jr. and R. N. Costa Filho. This work was financially supported by CNPq through the INCT-NanoBioSimes and the Science Without Borders programs (contract 402955/ 2012-9), PRONEX/FUNCAP, CAPES, the Bilateral programme between Flanders and Brazil, and the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 2.004; 2015 IF: 1.943 |
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Call Number |
c:irua:126028 |
Serial |
3593 |
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Author |
Van Eynde, E.; Tytgat, T.; Smits, M.; Verbruggen, S.; Hauchecorne, B.; Blust, R.; Lenaerts, S. |
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Title |
Diatom silica-titania materials for photocatalytic air purification |
Type |
A2 Journal article |
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Year |
2013 |
Publication |
Communications in agricultural and applied biological sciences |
Abbreviated Journal |
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Volume |
1 |
Issue |
1 |
Pages |
141-147 |
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Keywords |
A2 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Wos |
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Publication Date |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1379-1176 |
ISBN |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:105334 |
Serial |
5943 |
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Author |
Smits, M.; Vanpachtenbeke, F.; Hauchecorne, B.; van Langenhove, H.; Demeestere, K.; Lenaerts, S. |
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Title |
Exhaust composition of a small diesel engine |
Type |
A2 Journal article |
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Year |
2012 |
Publication |
Communications in agricultural and applied biological sciences |
Abbreviated Journal |
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Volume |
77 |
Issue |
1 |
Pages |
85-88 |
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Keywords |
A2 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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ISSN |
1379-1176 |
ISBN |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:94166 |
Serial |
5949 |
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| Permanent link to this record |
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Author |
Ilgrande, C.; Christiaens, M.; Clauwaert, P.; Vlaeminck, S.E.; Boon, N. |
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Title |
Can nitrification bring us to Mars? The role of microbial interactions on nitrogen recovery in Life Support Systems |
Type |
A2 Journal article |
| |
Year |
2016 |
Publication |
Communications in agricultural and applied biological sciences |
Abbreviated Journal |
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Volume |
81 |
Issue |
1 |
Pages |
74-79 |
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Keywords |
A2 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
The development cost-effective life support technologies is a highly relevant topic for space biology. Currently, food and water supply during space flights is currently restricted by technical and economic constraints: daily water consumption of an average crew of 6 members is about 72 L, with an estimated cost of 2,160,000 d-1. To reduce these costs and sustain long term space missions, the European Space Agency designed MELiSSA, an artificial ecosystem based on 5 compartments for the recycling gas, liquid and solid waste (Lasseur et al., 2011). In the CI stage, crew and inedible solid waste is fermented by thermophilic anaerobic bacteria, producing volatile fatty acids (VFAs), CO2 and ammonium (NH4+). In the CII compartment the VFAs are converted into edible biomass, using the photoheterotroph Rodospirillum rubrum. Afterwards, the nitrifying CIII unit converts toxic levels of ammonia/ammonium into nitrate, which enables the effluent to be fed to the photoautotrohopic CIV stage, that provides food and oxygen for the crew (Godia et al., 2002). The highest nitrogen flux in a Life Support System is human urine. As nitrate is the preferred form of nitrogen fertilizer for hydroponic plant cultivation, urine nitrification is an essential process in the MELiSSA loop. The development of the Additional Unit for Water Treatment or Urine NItrification ConsortiUM (UNICUM) requires the selection and characterization of the microorganisms that will be used. The key microorganisms in the biological treatment of urine are heterotrophs, for the hydrolysis of urea into ammonia and carbon dioxide, Ammonia Oxidizing Bacteria (AOB), for the ammonia oxidation into nitrite and Nitrite Oxidizing Bacteria (NOB), for the conversion of nitrite into nitrate. The strains were selected according to predefined safety (non sporogenic and BSL 1) and metabolic (Ks, μmax) criteria. To evaluate functional consortia for space applications, ureolysis, nitritation and nitratation of the selected microorganisms and synthetic communities were elucidated. Additionally, urine is a matrix with a high salt content. Unhydrolised urine's EC ranges from 1.1 to 33.9 mS/cm, the mean value being 21.5 mS/cm (Marickar, 2010), while hydrolysed urine can reach higher levels, up to 75 mS/cm. This conditions could inhibit microbial metabolism, therefore the effect of salinity on urine nitrification was also elucidated. |
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Abbreviated Series Title |
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Edition |
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ISSN |
1379-1176 |
ISBN |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:151151 |
Serial |
7573 |
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| Permanent link to this record |
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Author |
Muys, M.; Derese, S.; Verliefde, A.; Vlaeminck, S.E. |
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Title |
Solubilization of struvite as a sustainable nutrient source for single cell protein production |
Type |
A2 Journal article |
| |
Year |
2016 |
Publication |
Communications in agricultural and applied biological sciences |
Abbreviated Journal |
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| |
Volume |
81 |
Issue |
1 |
Pages |
179-184 |
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Keywords |
A2 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
By 2050, the world population will have considerably expanded and the life standard of many will increase, yielding a 50% higher demand in protein (FAO, 2011), and even increases of 82 and 102% for diary and meat products, respectively (Boland et al., 2013). To provide in this increasing demand we are highly dependent on our classical fertilizer to food chain which has a high environmental impact and lacks efficiency. Nutrient losses cause eutrophication and biodiversity loss and the input of resources is already beyond the boundaries of environmental sustainability (Steffen et al., 2015). Phosphate fertilizers are made from phosphate rock (apatite), of which the reserves are predicted to be depleted within 50 100 years if we continue business as usual (Cordell et al., 2009). Next to problems related to the unbalanced geopolitical distribution with dominance in China and Morocco, the decreasing quality of the remaining apatite will result in an increasing environmental impact of fertilizer production. Finally, our traditional food production model requires 30% of all ice-free land, 70% of all available freshwater and produces up to one third of the global greenhouse gas emission, of which 80 to 86% is linked to agricultural production (Vermeulen et al., 2012). To ensure food security, nutrient recovery from waste streams can provide an important strategy. In this context, struvite ( ) crystallisation may be applied to recover phosphorus, along with some nitrogen. Reusing these nutrients as agricultural fertilizer on the field will lead to considerable losses to the environment. In contrast, their use to cultivate micro-organisms, e.g. for single cell protein (SCP), offers to potential of a near perfect conversion efficiency (Moed et al., 2015). At this moment, microalgae represent the most developed type of SCP, and are a promising protein source due to their growth rate, high nutritional quality and extremely high nutrient usage efficiency (Becker, 2007). Reliable solubilisation data are essential to design a technological strategy for struvite dosage in bioreactors for SCP production. The effect on solubility and solubilisation rate of relevant physicochemical parameters was studied experimentally in aqueous solutions. Because pH and temperature greatly affect solubilisation kinetics they were set at a constant value of 7 and 20°C respectively. The effect of some parameters on struvite solubility was already studied (Bhuiyan et al., 2007; Ariyanto et al., 2014; Roncal-Herrero and Oelkers, 2011), but solubilisation rates were not yet considered and pH was not controlled at a constant value. The chemical parameters considered in this study include the concentration of different common ions ( and ), foreign ions ( and the chelating agent ethylenediaminetetraacetic acid, EDTA) present in micro-algal cultivation media as well as ionic strength (as set by NaCl). The main physical parameter included was contact surface, through variation in initial particle size and as well as in struvite dosage concentration. |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1379-1176 |
ISBN |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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no |
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Call Number |
UA @ admin @ c:irua:151150 |
Serial |
8550 |
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Author |
Vanden Abeele, M.M.P.; Vandebosch, H.; Koster, E.H.W.; De Leyn, T.; Van Gaeveren, K.; de Segovia Vicente, D.; Van Bruyssel, S.; van Timmeren, T.; De Marez, L.; Poels, K.; DeSmet, A.; De Wever, B.; Verbruggen, M.; Baillien, E. |
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Title |
Why, how, when, and for whom does digital disconnection work? A process-based framework of digital disconnection |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
Communication theory |
Abbreviated Journal |
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Volume |
34 |
Issue |
1 |
Pages |
3-17 |
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Keywords |
A1 Journal article; Mass communications; Media, ICT and interpersonal relations in Organisations and Society (MIOS) |
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Abstract |
Digital disconnection has emerged as a concept describing the actions people take to limit their digital connectivity to enhance their well-being. To date, evidence on its effectiveness is mixed, leading to calls for greater consideration of why, how, when, and for whom digital disconnection works. This article responds to these calls, presenting a framework that differentiates four key harms that contribute to experiences of digital ill-being (time displacement, interference, role blurring, and exposure effects). Using these four harms as a starting point, the framework explains: (1) why people are motivated to digitally disconnect; (2) how specific disconnection strategies (i.e., placing limits on time, access, channels, and contents, interactions and features) may help them; and for whom (3) and under which conditions (when) these strategies can be effective. |
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Wos |
001154547700001 |
Publication Date |
2024-02-01 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1050-3293; 1468-2885 |
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:203874 |
Serial |
9245 |
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Author |
Kirchner, E.; van der Lans, I.; Ligterink, F.; Geldof, M.; Gaibor, A.N.P.; Hendriks, E.; Janssens, K.; Delaney, J. |
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Title |
Digitally reconstructing Van Gogh's Field with Irises near Arles. Part 2: Pigment concentration maps |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Color research and application |
Abbreviated Journal |
Color Res Appl |
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Volume |
43 |
Issue |
2 |
Pages |
158-176 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Colors in many paintings of great art historical value have changed over time, due to the combined effects of natural ageing, accumulated surface grime, and materials added during later conservation treatments. The physical restoration of the colors in such paintings is not possible. This article describes one part of work done to digitally restore the colors of Van Gogh's painting Field with Irises near Arles, dating from May 1888. We have used multispectral reflectance data to estimate absorption K and backscattering S parameters of Kubelka-Munk 2-constant theory. This was done for all 13 pigments known to have been used by Van Gogh in this painting, and based on this the concentration maps for each of these pigments were calculated. We validated the calculated concentration maps in several ways. For some pigments, we were able to predict spots on the painting where the pigment is expected to occur in unmixed form based on visual examination. For several other pigments, the concentration maps could be shown to agree with XRF data. Finally, for some other pigments the concentration maps were supported by additional evidence from microscopic examinations, remarks in Van Gogh's letters and from early color reproductions. For the 1.7 million pixels for which multispectral data is available, the average color difference between the calculated and measured spectral reflectance curves is CIEDE2000 = 1.05. This further confirms that the Kubelka-Munk calculations are well suited to describe the variety of spectral reflectance on the painting. |
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Wos |
000424763100003 |
Publication Date |
2017-08-25 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0361-2317 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
0.798 |
Times cited |
4 |
Open Access |
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Notes |
; Netherlands Organisation for Scientific Research, Grant/Award Number: 323.54.004; GOA project SolarPaint of the University of Antwerp Research Council and from the Fund Baillet Latour (Brussels) ; |
Approved |
Most recent IF: 0.798 |
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Call Number |
UA @ admin @ c:irua:149231 |
Serial |
5576 |
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Author |
Djoković, V.; Krsmanović, R.; Božanić, D.K.; McPherson, M.; Van Tendeloo, G.; Nair, P.S.; Georges, M.K.; Radhakrishnan, T. |
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Title |
Adsorption of sulfur onto a surface of silver nanoparticles stabilized with sago starch biopolymer |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Colloids and surfaces: B : biointerfaces |
Abbreviated Journal |
Colloid Surface B |
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Volume |
73 |
Issue |
1 |
Pages |
30-35 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Adsorption of sulfide ions onto a surface of starch capped silver nanoparticles upon addition of thioacetamide was investigated. UVvis absorption spectroscopy revealed that the adsorption of the sulfide ion on the surface of the silver nanoparticles induced damping as well as blue shift of the silver surface plasmon resonance band. Further increase in thioacetamide concentration led to shift of the resonance band toward higher wavelengths indicating the formation of the continuous Ag2S layer on the silver surface. Thus fabricated nanoparticles were investigated using electron microscopy techniques (TEM, HRTEM, and HAADF-STEM) and X-ray photoelectron spectroscopy (XPS), which confirmed their coreshell structure. |
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Corporate Author |
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Place of Publication |
Amsterdam |
Editor |
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Wos |
000268657500005 |
Publication Date |
2009-05-05 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0927-7765; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.887 |
Times cited |
41 |
Open Access |
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Notes |
Esteem 026019 |
Approved |
Most recent IF: 3.887; 2009 IF: 2.600 |
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Call Number |
UA @ lucian @ c:irua:77972 |
Serial |
66 |
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Author |
Semkina, A.; Abakumov, M.; Grinenko, N.; Abakumov, A.; Skorikov, A.; Mironova, E.; Davydova, G.; Majouga, A.G.; Nukolova, N.; Kabanov, A.; Chekhonin, V.; |
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Title |
Core-shell-corona doxorubicin-loaded superparamagnetic Fe3O4 nanoparticles for cancer theranostics |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Colloids and surfaces: B : biointerfaces |
Abbreviated Journal |
Colloid Surface B |
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Volume |
136 |
Issue |
136 |
Pages |
1073-1080 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Superparamagnetic iron oxide magnetic nanoparticles (MNPs) are successfully used as contrast agents in magnetic-resonance imaging. They can be easily functionalized for drug delivery functions, demonstrating great potential for both imaging and therapeutic applications. Here we developed new pH-responsive theranostic core-shell-corona nanoparticles consisting of superparamagentic Fe3O4 core that displays high T2 relaxivity, bovine serum albumin (BSA) shell that binds anticancer drug, doxorubicin (Dox) and poly(ethylene glycol) (PEG) corona that increases stability and biocompatibility. The nanoparticles were produced by adsorption of the BSA shell onto the Fe3O4 core followed by crosslinking of the protein layer and subsequent grafting of the PEG corona using monoamino-terminated PEG via carbodiimide chemistry. The hydrodynamic diameter, zeta-potential, composition and T2 relaxivity of the resulting nanoparticles were characterized using transmission electron microscopy, dynamic light scattering, thermogravimetric analysis and T2-relaxometry. Nanoparticles were shown to absorb Dox molecules, possibly through a combination of electrostatic and hydrophobic interactions. The loading capacity (LC) of the nanoparticles was 8 wt.%. The Dox loaded nanoparticles release the drug at a higher rate at pH 5.5 compared to pH 7.4 and display similar cytotoxicity against C6 and HEK293 cells as the free Dox. (C) 2015 Elsevier B.V. All rights reserved. |
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Place of Publication |
Amsterdam |
Editor |
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Wos |
000367408100131 |
Publication Date |
2015-11-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0927-7765 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.887 |
Times cited |
37 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.887; 2015 IF: 4.152 |
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Call Number |
UA @ lucian @ c:irua:131075 |
Serial |
4157 |
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Author |
Bagherpour, A.; Baral, P.; Colla, M.-S.; Orekhov, A.; Idrissi, H.; Haye, E.; Pardoen, T.; Lucas, S. |
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Title |
Tailoring Mechanical Properties of a-C:H:Cr Coatings |
Type |
A1 Journal Article |
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Year |
2023 |
Publication |
Coatings |
Abbreviated Journal |
Coatings |
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Volume |
13 |
Issue |
12 |
Pages |
2084 |
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Keywords |
A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; |
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Abstract |
The development of coatings with tunable performances is critical to meet a wide range of technological applications each one with different requirements. Using the plasma-enhanced chemical vapor deposition (PECVD) process, scientists can create hydrogenated amorphous carbon coatings doped with metal (a-C:H:Me) with a broad range of mechanical properties, varying from those resembling polymers to ones resembling diamond. These diverse properties, without clear relations between the different families, make the material selection and optimization difficult but also very rich. An innovative approach is proposed here based on projected performance indices related to fracture energy, strength, and stiffness in order to classify and optimize a-C:H:Me coatings. Four different a-C:H:Cr coatings deposited by PECVD with Ar/C2H2 discharge under different bias voltage and pressures are investigated. A path is found to produce coatings with a selective critical energy release rate between 5–125 J/m2 without compromising yield strength (1.6–2.7 GPa) and elastic limit (≈0.05). Finally, fine-tuned coatings are categorized to meet desired applications under different testing conditions. |
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Wos |
001136013600001 |
Publication Date |
2023-12-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2079-6412 |
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 |
Walloon region under the PDR FNRS, C 62/5—PDR/OL 33677636 ; Belgian National Fund for Scientific Research, CDR—J.0113.20 ; National Fund for Scientific Reaserch; |
Approved |
Most recent IF: NA |
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Call Number |
EMAT @ emat @c:irua:202390 |
Serial |
8982 |
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Author |
Godoi, R.H.M.; Kontozova, V.; Godoi, A.F.L.; Bencs, L.; Spolnik, Z.; Janssens, K.; Van Grieken, R. |
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Title |
Cultural heritage research in “The Micro and Trace Analysis Center” of the University of Antwerp |
Type |
A3 Journal article |
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Year |
2004 |
Publication |
Coalition |
Abbreviated Journal |
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Volume |
7 |
Issue |
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Pages |
11-13 |
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Keywords |
A3 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:43880 |
Serial |
5563 |
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| Permanent link to this record |
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Author |
van de Vijver, F.L.; Verbueken, A.H.; Van Grieken, R.E.; de Broe, M.E.; Visser, W.J. |
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Title |
Laser microprobe mass analysis : a tool for evaluating histochemical staining of trace elements |
Type |
L1 Letter to the editor |
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Year |
1985 |
Publication |
Clinical chemistry : international journal of laboratory medicine and molecular diagnostics |
Abbreviated Journal |
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Volume |
31 |
Issue |
2 |
Pages |
351-352 |
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Keywords |
L1 Letter to the editor; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Laboratory Experimental Medicine and Pediatrics (LEMP) |
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Abbreviated Series Title |
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ISSN |
0009-9147; 1530-8561 |
ISBN |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:116715 |
Serial |
8154 |
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| Permanent link to this record |
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Author |
Verbueken, A.H.; van de Vijver, F.L.; Van Grieken, R.E.; Paulus, G.J.; Visser, W.J.; d'Haese, P.; de Broe, M.E. |
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Title |
Ultrastructural localization of aluminum in patients with dialysis-associated osteomalacia |
Type |
A1 Journal article |
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Year |
1984 |
Publication |
Clinical chemistry : international journal of laboratory medicine and molecular diagnostics |
Abbreviated Journal |
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Volume |
30 |
Issue |
5 |
Pages |
763-768 |
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Keywords |
A1 Journal article; Pharmacology. Therapy; Pathophysiology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Laboratory Experimental Medicine and Pediatrics (LEMP) |
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Abstract |
Using laser microprobe mass analysis, we studied the ultrastructural localization of aluminum in liver and bone tissue of chronic-hemodialysis patients with proven aluminum-induced osteomalacia. In the liver, aluminum was observed to be almost exclusively associated with iron. Detectable aluminum and large amounts of iron were found in lysosomes of both hepatocytes and Kupffer cells. In bone, aluminum was localized at the osteoid/calcified-bone interface and also was associated with iron in some cases. |
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A1984SR66500043 |
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0009-9147; 1530-8561 |
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UA library record; WoS full record; WoS citing articles |
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UA @ admin @ c:irua:116713 |
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8703 |
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