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Author Neyts, E.C.; Thijsse, B.J.; Mees, M.J.; Bal, K.M.; Pourtois, G.
Title Establishing uniform acceptance in force biased Monte Carlo simulations Type A1 Journal article
Year 2012 Publication Journal of chemical theory and computation Abbreviated Journal J Chem Theory Comput
Volume 8 Issue 6 Pages 1865-1869
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Uniform acceptance force biased Monte Carlo (UFMC) simulations have previously been shown to be a powerful tool to simulate atomic scale processes, enabling one to follow the dynamical path during the simulation. In this contribution, we present a simple proof to demonstrate that this uniform acceptance still complies with the condition of detailed balance, on the condition that the characteristic parameter lambda = 1/2 and that the maximum allowed step size is chosen to be sufficiently small. Furthermore, the relation to Metropolis Monte Carlo (MMC) is also established, and it is shown that UFMC reduces to MMC by choosing the characteristic parameter lambda = 0 [Rao, M. et al. Mol. Phys. 1979, 37, 1773]. Finally, a simple example compares the UFMC and MMC methods.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000305092400002 Publication Date 2012-05-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1549-9618;1549-9626; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.245 Times cited 20 Open Access
Notes Approved Most recent IF: 5.245; 2012 IF: 5.389
Call Number UA @ lucian @ c:irua:99090 Serial 1082
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Author Ramos, I.R.O.; Ferreira, W.P.; Munarin, F.F.; Farias, G.A.; Peeters, F.M.
Title Bilayer crystals of charged magnetic dipoles : structure and phonon spectrum Type A1 Journal article
Year 2012 Publication Physical review : E : statistical, nonlinear, and soft matter physics Abbreviated Journal Phys Rev E
Volume 85 Issue 5:1 Pages 051404-051404,12
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We study the structure and phonon spectrum of a two-dimensional bilayer system of classical charged dipoles oriented perpendicular to the plane of the layers for equal density in each layer. This system can be tuned through six different crystalline phases by changing the interlayer separation or the charge and/or dipole moment of the particle. The presence of the charge on the dipole particles is responsible for the nucleation of five staggered phases and a disordered phase which are not found in the magnetic dipole bilayer system. These extra phases are a consequence of the competition between the repulsive Coulomb and the attractive dipole interlayer interaction. We present the phase diagram and determine the order of the phase transitions. The phonon spectrum of the system was calculated within the harmonic approximation, and a nonmonotonic behavior of the phonon spectrum is found as a function of the effective strength of the interparticle interaction. The stability of the different phases is determined.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication Woodbury (NY) Editor
Language Wos 000304403400002 Publication Date 2012-05-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1539-3755;1550-2376; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.366 Times cited 8 Open Access
Notes ; This work was supported by the Brazilian agencies CNPq, CAPES, and FUNCAP (PRONEX grant), the Flemish Science Foundation (FWO-Vl), the bilateral program between Flanders and Brazil, and the CNPq-FWO collaborating project. The authors are grateful to Prof. G. Goldoni for some technical clarifications concerning Ref. [18]. ; Approved Most recent IF: 2.366; 2012 IF: 2.313
Call Number UA @ lucian @ c:irua:98940 Serial 233
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Author Carvalho, J.C.N.; Nelissen, K.; Ferreira, W.P.; Farias, G.A.; Peeters, F.M.
Title Diffusion in a quasi-one-dimensional system on a periodic substrate Type A1 Journal article
Year 2012 Publication Physical review : E : statistical, nonlinear, and soft matter physics Abbreviated Journal Phys Rev E
Volume 85 Issue 2:1 Pages 021136-021136,8
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The diffusion of charged particles interacting through a repulsive Yukawa potential, exp(-r/lambda)/r, confined by a parabolic potential in the y direction and subjected to a periodic substrate potential in the x direction is investigated. Langevin dynamic simulations are used to investigate the effect of the particle density, the amplitude of the periodic substrate, and the range of the interparticle interaction potential on the diffusive behavior of the particles. We found that in general the diffusion is suppressed with increasing the amplitude of the periodic potential, but for specific values of the strength of the substrate potential a remarkable increase of the diffusion is found with increasing the periodic potential amplitude. In addition, we found a strong dependence of the diffusion on the specific arrangement of the particles, e. g., single-chain versus multichain configuration. For certain particle configurations, a reentrant behavior of the diffusion is found as a function of the substrate strength due to structural transitions in the ordering of the particles.
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Corporate Author Thesis
Publisher American Institute of Physics Place of Publication Woodbury (NY) Editor
Language Wos 000300671500007 Publication Date 2012-02-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1539-3755;1550-2376; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.366 Times cited 9 Open Access
Notes ; This work was supported by the Brazilian agencies CNPq and FUNCAP (PRONEX-Grant), the Flemish Science Foundation (FWO-Vl), and the bilateral projects between Flanders and Brazil and the Flemish Science Foundation (FWO-VI) and CNPq. ; Approved Most recent IF: 2.366; 2012 IF: 2.313
Call Number UA @ lucian @ c:irua:97203 Serial 698
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Author Euán-Díaz, E.C.; Misko, V.R.; Peeters, F.M.; Herrera-Velarde, S.; Castaneda-Priego, R.
Title Single-file diffusion in periodic energy landscapes : the role of hydrodynamic interactions Type A1 Journal article
Year 2012 Publication Physical review : E : statistical, nonlinear, and soft matter physics Abbreviated Journal Phys Rev E
Volume 86 Issue 3Part 1 Pages 031123
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We report on the dynamical properties of interacting colloids confined to one dimension and subjected to external periodic energy landscapes. We particularly focus on the influence of hydrodynamic interactions on the mean-square displacement. Using Brownian dynamics simulations, we study colloidal systems with two types of repulsive interparticle interactions, namely, Yukawa and superparamagnetic potentials. We find that in the homogeneous case, hydrodynamic interactions lead to an enhancement of the particle mobility and the mean-square displacement at long times scales as t(alpha), with alpha = 1/2 + epsilon and epsilon being a small correction. This correction, however, becomes much more important in the presence of an external field, which breaks the homogeneity of the particle distribution along the line and, therefore, promotes a richer dynamical scenario due to the hydrodynamical coupling among particles. We provide here the complete dynamical scenario in terms of the external potential parameters: amplitude and commensurability.
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Corporate Author Thesis
Publisher American Institute of Physics Place of Publication Woodbury (NY) Editor
Language Wos 000308873500002 Publication Date 2012-09-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1539-3755;1550-2376; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.366 Times cited 14 Open Access
Notes ; This work was partially supported by the “Odysseus” Program of the Flemish Government, the Flemish Science Foundation (FWO-Vl), and PIFI 3.4-PROMEP and CONACyT (Grant Nos. 61418/2007 and 102339/2008, Ph.D. Scholarship No. 230171/ 2010). ; Approved Most recent IF: 2.366; 2012 IF: 2.313
Call Number UA @ lucian @ c:irua:101840 Serial 3021
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Author Lucena, D.; Tkachenko, D.V.; Nelissen, K.; Misko, V.R.; Ferreira, W.P.; Farias, G.A.; Peeters, F.M.
Title Transition from single-file to two-dimensional diffusion of interacting particles in a quasi-one-dimensional channel Type A1 Journal article
Year 2012 Publication Physical review : E : statistical, nonlinear, and soft matter physics Abbreviated Journal Phys Rev E
Volume 85 Issue 3:1 Pages 031147-031147,12
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Diffusive properties of a monodisperse system of interacting particles confined to a quasi-one-dimensional channel are studied using molecular dynamics simulations. We calculate numerically the mean-squared displacement (MSD) and investigate the influence of the width of the channel (or the strength of the confinement potential) on diffusion in finite-size channels of different shapes (i.e., straight and circular). The transition from single-file diffusion to the two-dimensional diffusion regime is investigated. This transition [ regarding the calculation of the scaling exponent (alpha) of the MSD <Delta x(2)(t)> proportional to t(alpha)] as a function of the width of the channel is shown to change depending on the channel's confinement profile. In particular, the transition can be either smooth (i.e., for a parabolic confinement potential) or rather sharp (i.e., for a hard-wall potential), as distinct from infinite channels where this transition is abrupt. This result can be explained by qualitatively different distributions of the particle density for the different confinement potentials.
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Corporate Author Thesis
Publisher American Institute of Physics Place of Publication Woodbury (NY) Editor
Language Wos 000302117900003 Publication Date 2012-03-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1539-3755;1550-2376; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.366 Times cited 38 Open Access
Notes ; This work was supported by CNPq, FUNCAP (Pronex grant), the “Odysseus” program of the Flemish Government, the Flemish Science Foundation (FWO-Vl), the bilateral program between Flanders and Brazil, and the collaborative program CNPq-FWO-Vl. ; Approved Most recent IF: 2.366; 2012 IF: 2.313
Call Number UA @ lucian @ c:irua:97784 Serial 3699
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Author Verberck, B.; Cambedouzou, J.; Vliegenthart, G.A.; Gompper, G.; Launois, P.
Title Monte Carlo studies of C60- and C70-peapods Type A1 Journal article
Year 2012 Publication Fullerenes, nanotubes, and carbon nanostructures Abbreviated Journal Fuller Nanotub Car N
Volume 20 Issue 4/7 Pages 371-377
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract We present results of Monte Carlo simulations of chains of C-60 and chains of C-70 molecules encapsulated in a single-walled carbon nanotube (SWCNT). We observe the changes in the configuration of the fullerene molecules when varying tube radius and temperature. In particular, the evolution of the pair correlation functions reveal a transition from linear harmonic chain behavior to a hard-sphere liquid upon heating, demonstrating the possibility of tuning properties of C-60- and C-70@SWCNT peapods with radius and temperature.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000304297500015 Publication Date 2012-05-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1536-383X;1536-4046; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.35 Times cited 1 Open Access
Notes ; Helpful discussions with K. H. Michel, P.-A. Albouy and C. Bousige are gratefully acknowledged. This work was financially supported by the Research Foundation-Flanders (FWO-Vl). ; Approved Most recent IF: 1.35; 2012 IF: 0.764
Call Number UA @ lucian @ c:irua:99003 Serial 2200
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Author Hens, S.C.; Shenderova, O.; Turner, S.
Title Producing photoluminescent species from Sp2 carbons Type A1 Journal article
Year 2012 Publication Fullerenes, nanotubes, and carbon nanostructures Abbreviated Journal Fuller Nanotub Car N
Volume 20 Issue 4/7 Pages 502-509
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract The treatment of sp2 carbon materials, including micrographite, nanographite, HOPG, onion-like-carbon, and single-walled carbon nanotubes, in a 3:1 sulfuric to nitric acid mixture produced photoluminescent reaction solutions. These colloidal, aqueous solutions appeared photoluminescently stable under a UV lamp and ranged in color from red to blue. The photoluminescent wavelength shifted to shorter wavelength with increasing reaction time or increasing reaction temperature. Raman spectroscopy showed evidence of defect structures in graphitic residue, and transmission electron microscopy showed unusual structures present in the supernatant including graphitic balls.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000304297500039 Publication Date 2012-05-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1536-383X;1536-4046; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.35 Times cited 4 Open Access
Notes Fwo Approved Most recent IF: 1.35; 2012 IF: 0.764
Call Number UA @ lucian @ c:irua:98375 Serial 2719
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Author Tarakina, N.V.; Verberck, B.
Title Tubular fullerenes in carbon nanotubes Type A1 Journal article
Year 2012 Publication Fullerenes, nanotubes, and carbon nanostructures Abbreviated Journal Fuller Nanotub Car N
Volume 20 Issue 4-7 Pages 538-542
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract We investigate the optimal orientations and positions of tubular fullerene molecules C-70, C-80 and C-90 encapsulated in single-walled carbon nanotubes (SWCNTs). We find that increasing the tube radius leads to the following succession of energetically stable regimes: 1) lying molecules positioned on the tube's long axis, 2) tilted molecules on the tube's long axis and 3) lying molecules shifted away from the tube's long axis. In the case of C-70 and C-80 molecules, standing on-axis configurations also occur. Our findings are relevant for the possible application of molecular-orientation-dependent electronic properties of fullerene nanopeapods.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000304297500045 Publication Date 2012-05-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1536-383X;1536-4046; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.35 Times cited Open Access
Notes ; This work was financially supported by the Research Foundation – Flanders (FWO-Vl). B. V. is a Postdoctoral Fellow of the Research Foundation-Flanders (FWO-Vl). ; Approved Most recent IF: 1.35; 2012 IF: 0.764
Call Number UA @ lucian @ c:irua:99004 Serial 3737
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Author Gao, J.; Lebedev, O.I.; Turner, S.; Li, Y.F.; Lu, Y.H.; Feng, Y.P.; Boullay, P.; Prellier, W.; Van Tendeloo, G.; Wu, T.
Title Phase selection enabled formation of abrupt axial heterojunctions in branched oxide nanowires Type A1 Journal article
Year 2012 Publication Nano letters Abbreviated Journal Nano Lett
Volume 12 Issue 1 Pages 275-280
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Rational synthesis of nanowires via the vaporliquidsolid (VLS) mechanism with compositional and structural controls is vitally important for fabricating functional nanodevices from bottom up. Here, we show that branched indium tin oxide nanowires can be in situ seeded in vapor transport growth using tailored AuCu alloys as catalyst. Furthermore, we demonstrate that VLS synthesis gives unprecedented freedom to navigate the ternary InSnO phase diagram, and a rare and bulk-unstable cubic phase can be selectively stabilized in nanowires. The stabilized cubic fluorite phase possesses an unusual almost equimolar concentration of In and Sn, forming a defect-free epitaxial interface with the conventional bixbyite phase of tin-doped indium oxide that is the most employed transparent conducting oxide. This rational methodology of selecting phases and making abrupt axial heterojunctions in nanowires presents advantages over the conventional synthesis routes, promising novel composition-modulated nanomaterials.
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Corporate Author Thesis
Publisher Place of Publication Washington Editor
Language Wos 000298943100048 Publication Date 2011-12-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1530-6984;1530-6992; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 12.712 Times cited 25 Open Access
Notes Fwo Approved Most recent IF: 12.712; 2012 IF: 13.025
Call Number UA @ lucian @ c:irua:94209 Serial 2587
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Author Grzelczak, M.; Sánchez-Iglesias, A.; Heidari Mezerji, H.; Bals, S.; Pérez-Juste, J.; Liz-Marzán, L.M.
Title Steric hindrance induces crosslike self-assembly of gold nanodumbbells Type A1 Journal article
Year 2012 Publication Nano letters Abbreviated Journal Nano Lett
Volume 12 Issue 8 Pages 4380-4384
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract In the formation of colloidal molecules, directional interactions are crucial for controlling the spatial distribution of the building blocks. Anisotropic nanoparticles facilitate directional clustering via steric constraints imposed by each specific shape, thereby restricting assembly along certain directions. We show in this Letter that the combination of patchiness (attraction) and shape (steric hindrance) allows assembling gold nanodumbbell building blocks into crosslike dimers with well-controlled interparticle distance and relative orientation. Steric hindrance between interacting dumbbell-like particles opens up a new synthetic approach toward low-symmetry plasmonic clusters, which may significantly contribute to understand complex plasmonic phenomena.
Address
Corporate Author Thesis
Publisher Place of Publication Washington Editor
Language Wos 000307211000081 Publication Date 2012-07-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1530-6984;1530-6992; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 12.712 Times cited 85 Open Access
Notes Nanodirect 213948-2; 262348 Esmi Approved Most recent IF: 12.712; 2012 IF: 13.025
Call Number UA @ lucian @ c:irua:101900 Serial 3161
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Author Compernolle, T.; Van Passel, S.; Weyens, N.; Vangronsveld, J.; Lebbe, L.; Thewys, T.
Title Groundwater remediation and the cost effectiveness of phytoremediation Type A1 Journal article
Year 2012 Publication International Journal Of Phytoremediation Abbreviated Journal Int J Phytoremediat
Volume 14 Issue 9 Pages 861-877
Keywords A1 Journal article; Economics; Engineering Management (ENM)
Abstract In 1999, phytoremediation was applied at the site of a Belgian car factory to contain two BTEX plumes. This case study evaluates the cost effectiveness of phytoremediation compared to other remediation options, applying a tailored approach for economic evaluation. Generally, when phytoremediation is addressed as being cost effective, the cost effectiveness is only determined on an average basis. This study however, demonstrates that an incremental analysis may provide a more nuanced conclusion. When the cost effectiveness is calculated on an average basis, in this particular case, the no containment strategy (natural attenuation) has the lowest cost per unit mass removed and hence, should be preferred. However, when the cost effectiveness is determined incrementally, no containment should only be preferred if the value of removing an extra gram of contaminant mass is lower than 320. Otherwise, a permeable reactive barrier should be adopted. A similar analysis is provided for the effect determined on the basis of remediation time. Phytoremediation is preferred compared to no containment if reaching the objective one year earlier is worth 7 000.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000304914700004 Publication Date 2012-06-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1522-6514 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.77 Times cited 12 Open Access
Notes ; ; Approved Most recent IF: 1.77; 2012 IF: 1.179
Call Number UA @ admin @ c:irua:129862 Serial 6206
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Author Goris, B.; Bals, S.; van den Broek, W.; Carbó-Argibay, E.; Gómez-Graña, S.; Liz-Marzán, L.M.; Van Tendeloo, G.
Title Atomic-scale determination of surface facets in gold nanorods Type A1 Journal article
Year 2012 Publication Nature materials Abbreviated Journal Nat Mater
Volume 11 Issue 11 Pages 930-935
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract It is widely accepted that the physical properties of nanostructures depend on the type of surface facets1, 2. For Au nanorods, the surface facets have a major influence on crucial effects such as reactivity and ligand adsorption and there has been controversy regarding facet indexing3, 4. Aberration-corrected electron microscopy is the ideal technique to study the atomic structure of nanomaterials5, 6. However, these images correspond to two-dimensional (2D) projections of 3D nano-objects, leading to an incomplete characterization. Recently, much progress was achieved in the field of atomic-resolution electron tomography, but it is still far from being a routinely used technique. Here we propose a methodology to measure the 3D atomic structure of free-standing nanoparticles, which we apply to characterize the surface facets of Au nanorods. This methodology is applicable to a broad range of nanocrystals, leading to unique insights concerning the connection between the structure and properties of nanostructures.
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Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000310434600015 Publication Date 2012-10-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1476-1122;1476-4660; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 39.737 Times cited 261 Open Access
Notes 262348 ESMI; Hercules 3; 24691 COUNTATOMS; 267867 PLASMAQUO Approved Most recent IF: 39.737; 2012 IF: 35.749
Call Number UA @ lucian @ c:irua:101778 Serial 182
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Author Verheyen, E.; Joos, L.; Van Havenbergh, K.; Breynaert, E.; Kasian, N.; Gobechiya, E.; Houthoofd, K.; Martineau, C.; Hinterstein, M.; Taulelle, F.; Van Speybroeck, V.; Waroquier, M.; Bals, S.; Van Tendeloo, G.; Kirschhock, C.E.A.; Martens, J.A.;
Title Design of zeolite by inverse sigma transformation Type A1 Journal article
Year 2012 Publication Nature materials Abbreviated Journal Nat Mater
Volume 11 Issue 12 Pages 1059-1064
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Although the search for new zeolites has traditionally been based on trial and error, more rational methods are now available. The theoretical concept of inverse transformation of a zeolite framework to generate a new structure by removal of a layer of framework atoms and contraction has for the first time been achieved experimentally. The reactivity of framework germanium atoms in strong mineral acid was exploited to selectively remove germanium-containing four-ring units from an UTL type germanosilicate zeolite. Annealing of the leached framework through calcination led to the new all-silica COK-14 zeolite with intersecting 12- and 10-membered ring channel systems. An intermediate stage of this inverse transformation with dislodged germanate four-rings still residing in the pores could be demonstrated. Inverse transformation involving elimination of germanium-containing structural units opens perspectives for the synthesis of many more zeolites.
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Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000311432600025 Publication Date 2012-10-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1476-1122;1476-4660; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 39.737 Times cited 140 Open Access
Notes Fwo Approved Most recent IF: 39.737; 2012 IF: 35.749
Call Number UA @ lucian @ c:irua:101783 Serial 661
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Author De Schepper, V.C.J.; Holvoet, K.M.A.; Benedetti, L.; Seuntjens, P.; Vanrolleghem, P.A.
Title Extension of the river water quality model no. 1 with the fate of pesticides Type A1 Journal article
Year 2012 Publication Journal of hydroinformatics Abbreviated Journal
Volume 14 Issue 1 Pages 48-64
Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Abstract The existing River Water Quality Model No. 1 (RWQM1) was extended with processes determining the fate of non-volatile pesticides in the water phase and sediments. The exchange of pesticides between the water column and the sediment is described by three transport processes: diffusion, sedimentation and resuspension. Burial of sediments is also included. The modified model was used to simulate the concentrations of diuron and chloridazon in the river Nil. A good agreement was found between the simulated pesticide concentrations and measured values resulting from a four-month intensive monitoring campaign. The simulation results indicate that pesticide concentrations in the bulk water are not sensitive to the selected biochemical model parameters. it seems that these concentrations are mainly determined by the imposed upstream concentrations, run-off and direct losses. The high concentrations in the bulk water were not observed in the sediment pore water due to a limited exchange between the water column and the sediment. According to a sensitivity analysis, the observed pesticide concentrations are highly sensitive to the diffusion and sorption coefficients. Therefore, model users should determine these parameters with accuracy in order to reduce the degree of uncertainty in their results.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000298618300004 Publication Date 2011-10-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1464-7141 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:96257 Serial 7954
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Author Sliem, M.A.; Turner, S.; Heeskens, D.; Kalidindi, S.B.; Van Tendeloo, G.; Muhler, M.; Fischer, R.A.
Title Preparation, microstructure characterization and catalytic performance of Cu/ZnO and ZnO/Cu composite nanoparticles for liquid phase methanol synthesis Type A1 Journal article
Year 2012 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 14 Issue 22 Pages 8170-8178
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Stearate@Cu/ZnO nanocomposite particles with molar ratios of ZnO ∶ Cu = 2 and 5 are synthesized by reduction of the metalorganic Cu precursor [Cu{(OCH(CH3)CH2N(CH3)2)}2] in the presence of stearate@ZnO nanoparticles. In the case of ZnO ∶ Cu = 5, high-angle annular dark field-scanning transmission electron microscopy (HAADF-STEM) combined with electron-energy-loss-spectroscopy (EELS) as well as attenuated total reflection Fourier transform infrared (ATR-IR) spectroscopy are used to localize the small amount of Cu deposited on the surface of 35 nm sized stearate@ZnO particles. For ZnO ∶ Cu = 2, the microstructure of the nanocomposites after catalytic activity testing is characterized by HAADF-STEM techniques. This reveals the construction of large Cu nanoparticles (2050 nm) decorated by small ZnO nanoparticles (35 nm). The catalytic activity of both composites for the synthesis of methanol from syn gas is evaluated.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000304102200033 Publication Date 2012-04-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1463-9076;1463-9084; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 16 Open Access
Notes Fwo Approved Most recent IF: 4.123; 2012 IF: 3.829
Call Number UA @ lucian @ c:irua:98377 Serial 2702
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Author Ao, Z.M.; Hernández-Nieves, A.D.; Peeters, F.M.; Li, S.
Title The electric field as a novel switch for uptake/release of hydrogen for storage in nitrogen doped graphene Type A1 Journal article
Year 2012 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 14 Issue 4 Pages 1463-1467
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Nitrogen-doped graphene was recently synthesized and was reported to be a catalyst for hydrogen dissociative adsorption under a perpendicular applied electric field (F). In this work, the diffusion of H atoms on N-doped graphene, in the presence and absence of an applied perpendicular electric field, is studied using density functional theory. We demonstrate that the applied field can significantly facilitate the binding of hydrogen molecules on N-doped graphene through dissociative adsorption and diffusion on the surface. By removing the applied field the absorbed H atoms can be released efficiently. Our theoretical calculation indicates that N-doped graphene is a promising hydrogen storage material with reversible hydrogen adsorption/desorption where the applied electric field can act as a switch for the uptake/release processes.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000298754500018 Publication Date 2011-11-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1463-9076;1463-9084; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 67 Open Access
Notes ; Financial support of the Vice-Chancellor's Postdoctoral Research Fellowship Program (SIR50/PS19184) and the ECR grant (SIR30/PS24201) from the University of New South Wales are acknowledged. This work is also supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). ; Approved Most recent IF: 4.123; 2012 IF: 3.829
Call Number UA @ lucian @ c:irua:96266 Serial 3578
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Author Pilehvar, S.; Dardenne, F.; Blust, R.; De Wael, K.
Title Electrochemical sensing of phenicol antibiotics at gold Type A1 Journal article
Year 2012 Publication International journal of electrochemical science Abbreviated Journal Int J Electrochem Sc
Volume 7 Issue 6 Pages 5000-5011
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract Phenicols are an effective and a broad spectrum class of antibiotics which has lost favour due to their side effects on human health. A rapid and sensitive electrochemical detection system is developed for the simultaneous detection of chloramphenicol (CAP), thiamphenicol (TAP) and florfenicol (FF). The electrochemical behaviour of CAP in the presence of its derivatives was investigated by cyclic voltammetry (CV) and square wave voltammetry (SWV). At a gold electrode, CAP gives rise to a sensitive cathodic peak at −0.68V (versus SCE) in a tris buffer solution (pH 7.6). This behavior gives us the opportunity to introduce a method for sensing CAP electrochemically in the presence of its derivatives. Calibration graphs were linear in the 2.5-7.4 μmol L-1 concentration range. Deviations from linearity were observed for higher concentrations and this was interpreted to be due to kinetic limitation caused by the saturation of CAP and its reduction products onto the gold electrode surface. A limit of detection of 1 μmol L-1 was found.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1452-3981 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.469 Times cited Open Access
Notes ; ; Approved Most recent IF: 1.469; 2012 IF: NA
Call Number UA @ admin @ c:irua:98344 Serial 5595
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Author Smits, M.; Ling, Y.; Lenaerts, S.; Van Doorslaer, S.
Title Photocatalytic removal of soot : unravelling of the reaction mechanism by EPR and in situ FTIR spectroscopy Type A1 Journal article
Year 2012 Publication ChemPhysChem : a European journal of chemical physics and physical chemistry Abbreviated Journal Chemphyschem
Volume 13 Issue 18 Pages 4251-4257
Keywords A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
Abstract Photocatalytic soot oxidation is studied on P25 TiO2 as an important model reaction for self-cleaning processes by means of electron paramagnetic resonance (EPR) and Fourier transform infrared (FTIR) spectroscopy. Contacting of carbon black with P25 leads on the one hand to a reduction of the local dioxygen concentration in the powder. On the other hand, the weakly adsorbed radicals on the carbon particles are likely to act as alternative traps for the photogenerated conduction-band electrons. We find furthermore that the presence of dioxygen and oxygen-related radicals is vital for the photocatalytic soot degradation. The complete oxidation of soot to CO2 is evidenced by in situ FTIR spectroscopy, no intermediate CO is detected during the photocatalytic process.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000313692600026 Publication Date 2012-11-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1439-4235 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.075 Times cited 9 Open Access
Notes ; This work was supported by the University of Antwerp (PhD grants of M. S. and Y.L.). We would like to thank Birger Hauchecorne for the scientific discussion. ; Approved Most recent IF: 3.075; 2012 IF: 3.349
Call Number UA @ admin @ c:irua:104568 Serial 5980
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Author Berdiyorov, G.R.; de Romaguera, A.R.C.; Milošević, M.V.; Doria, M.M.; Covaci, L.; Peeters, F.M.
Title Dynamic and static phases of vortices under an applied drive in a superconducting stripe with an array of weak links Type A1 Journal article
Year 2012 Publication European physical journal : B : condensed matter and complex systems Abbreviated Journal Eur Phys J B
Volume 85 Issue 4 Pages 130-130,8
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Static and dynamic properties of superconducting vortices in a superconducting stripe with a periodic array of weakly-superconducting (or normal metal) regions are studied in the presence of external magnetic and electric fields. The time-dependent Ginzburg-Landau theory is used to describe the electronic transport, where the anisotropy is included through the spatially-dependent critical temperature T-c. Superconducting vortices penetrating into the weak-superconducting region with smaller T-c are more mobile than the ones in the strong superconducting regions. We observe periodic entrance and exit of vortices which reside in the weak link for some short interval. The mobility of the weakly-pinned vortices can be reduced by increasing the uniform applied magnetic field leading to distinct features in the voltage vs. magnetic field response of the system.
Address
Corporate Author Thesis
Publisher Place of Publication Berlin Editor
Language Wos 000303545400013 Publication Date 2012-04-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1434-6028;1434-6036; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.461 Times cited 32 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl), the Belgian Science Policy (IAP), the bilateral programme between Flanders and Brazil. G.R.B. and L.C. acknowledge individual support from FWO-Vl. A.R.de C.R. acknowledges CNPq and FACEPE for financial support. ; Approved Most recent IF: 1.461; 2012 IF: 1.282
Call Number UA @ lucian @ c:irua:98267 Serial 761
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Author Gardner, G.P.; Go, Y.B.; Robinson, D.M.; Smith, P.F.; Hadermann, J.; Abakumov, A.; Greenblatt, M.; Dismukes, G.C.
Title Structural requirements in lithium cobalt oxides for the catalytic oxidation of water Type A1 Journal article
Year 2012 Publication Angewandte Chemie: international edition in English Abbreviated Journal Angew Chem Int Edit
Volume 51 Issue 7 Pages 1616-1619
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000299946400020 Publication Date 2012-01-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1433-7851; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 11.994 Times cited 119 Open Access
Notes Approved Most recent IF: 11.994; 2012 IF: 13.734
Call Number UA @ lucian @ c:irua:99173 Serial 3258
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Author Phung, Q.M.; Vancoillie, S.; Delabie, A.; Pourtois, G.; Pierloot, K.
Title Ruthenocene and cyclopentadienyl pyrrolyl ruthenium as precursors for ruthenium atomic layer deposition : a comparative study of dissociation enthalpies Type A1 Journal article
Year 2012 Publication Theoretical chemistry accounts : theory, computation, and modeling Abbreviated Journal Theor Chem Acc
Volume 131 Issue 7 Pages 1238
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract RuCp2 (ruthenocene) and RuCpPy (cyclopentadienyl pyrrolyl ruthenium) complexes are used in ruthenium (Ru) atomic layer deposition (ALD) but exhibit a markedly different reactivity with respect to the substrate and co-reactant. In search of an explanation, we report here the results of a comparative study of the heterolytic and homolytic dissociation enthalpy of these two ruthenium complexes, making use of either density functional theory (DFT) or multiconfigurational perturbation theory (CASPT2). While both methods predict distinctly different absolute dissociation enthalpies, they agree on the relative values between both molecules. A reduced heterolytic dissociation enthalpy is obtained for RuCpPy compared to RuCp2, although the difference obtained from CASPT2 (19.9 kcal/mol) is slightly larger than the one obtained with any of the DFT functionals (around 17 kcal/mol). Both methods also agree on the more pronounced stability of the Cp- ligand in RuCpPy than in RuCp2 (by around 9 kcal/mol with DFT and by 6 kcal/mol with CASPT2).
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000307274300003 Publication Date 2012-07-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1432-881X;1432-2234; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.89 Times cited 5 Open Access
Notes Approved Most recent IF: 1.89; 2012 IF: 2.233
Call Number UA @ lucian @ c:irua:101139 Serial 2935
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Author van den Broek, W.; Van Aert, S.; van Dyck, D.
Title Fully automated measurement of the modulation transfer function of charge-coupled devices above the Nyquist frequency Type A1 Journal article
Year 2012 Publication Microscopy and microanalysis Abbreviated Journal Microsc Microanal
Volume 18 Issue 2 Pages 336-342
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab
Abstract The charge-coupled devices used in electron microscopy are coated with a scintillating crystal that gives rise to a severe modulation transfer function (MTF). Exact knowledge of the MTF is imperative for a good correspondence between image simulation and experiment. We present a practical method to measure the MTF above the Nyquist frequency from the beam blocker's shadow image. The image processing has been fully automated and the program is made public. The method is successfully tested on three cameras with various beam blocker shapes.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge, Mass. Editor
Language Wos 000302084700011 Publication Date 2012-02-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1431-9276;1435-8115; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.891 Times cited 15 Open Access
Notes Fwo Approved Most recent IF: 1.891; 2012 IF: 2.495
Call Number UA @ lucian @ c:irua:96557 Serial 1297
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Author Wiktor, C.; Turner, S.; Zacher, D.; Fischer, R.A.; Van Tendeloo, G.
Title Imaging of intact MOF-5 nanocrystals by advanced TEM at liquid Type A1 Journal article
Year 2012 Publication Microporous and mesoporous materials: zeolites, clays, carbons and related materials Abbreviated Journal Micropor Mesopor Mat
Volume 162 Issue Pages 131-135
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract First results on the imaging of intact metalorganic framework (MOF) pores in MOF-5 nanocrystals by aberration corrected transmission electron microscopy (TEM) under liquid nitrogen conditions are presented. The applied technique is certainly transferable to other MOF systems, permitting detailed studies of MOF interfaces, MOFnanoparticle interaction and MOF thin films.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000308284800018 Publication Date 2012-06-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1387-1811; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.615 Times cited 30 Open Access
Notes Fwo Approved Most recent IF: 3.615; 2012 IF: 3.365
Call Number UA @ lucian @ c:irua:100467 Serial 1554
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Author Ribbens, S.; Beyers, E.; Schellens, K.; Mertens, M.; Ke, X.; Bals, S.; Van Tendeloo, G.; Meynen, V.; Cool, P.
Title Systematic evaluation of thermal and mechanical stability of different commercial and synthetic photocatalysts in relation to their photocatalytic activity Type A1 Journal article
Year 2012 Publication Microporous and mesoporous materials: zeolites, clays, carbons and related materials Abbreviated Journal Micropor Mesopor Mat
Volume 156 Issue Pages 62-72
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)
Abstract The effect of thermal treatment and mechanical stress on the structural and photocatalytic properties of eight different (synthetic and commercial) photocatalysts has been thoroughly investigated. Different mesoporous Ti-based materials were prepared via surfactant based synthesis routes (e.g. Pluronic 123, CTMABr = Cetyltrimethylammonium bromide) or via template-free synthesis routes (e.g. trititanate nanotubes). Also, the stabilizing effect of the NaOH/NH4OH post-treatment on the templated mesoporous materials and their photocatalytic activity was investigated. Furthermore, the thermal and mechanical properties of commercially available titanium dioxides such as P25 Evonik® and Millenium PC500® were studied. The various photocatalysts were analyzed with N2-sorption, X-ray diffraction (XRD), high resolution transmission electron microscopy (HR-TEM), differential scanning calorimetry (DSC) and thermal gravimetric analysis (TGA) to obtain information concerning the specific surface area, pore volume, crystal structure, morphology, phase transitions, etc. In general, results show that the NaOH post-treatment leads to an increased control of the crystallization process during calcination resulting in a higher thermal stability, but at the same time diminishes the photocatalytic activity. Mesoporous materials in which pre-synthesized nanoparticles are used as titania source have the best mechanical stability whereas the mechanical stability of the nanotubes is the most limited. At increased temperatures and pressures, the tested commercial titanium dioxides lose their superior photocatalytic activity caused by a decreased accessibility of the active sites. The observed changes in adsorption capacities and photocatalytic activities cannot be assigned to one single phenomenon. In this respect, it shows the need to define a general/standard method to compare different photocatalysts. Furthermore, it is shown that the photocatalytic properties do not necessarily deteriorate under thermal stress, but can be improved due to crystallization, even though the initial material is (partially) destroyed. It is shown that the usefulness of a specific type of photocatalyst strongly depends on the application and the temperature/pressure to which it needs to resist.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000303625200010 Publication Date 2012-02-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1387-1811; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.615 Times cited 8 Open Access
Notes Fwo Approved Most recent IF: 3.615; 2012 IF: 3.365
Call Number UA @ lucian @ c:irua:96910 Serial 3466
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Author Tytgat, T.; Hauchecorne, B.; Abakumov, A.M.; Smits, M.; Verbruggen, S.W.; Lenaerts, S.
Title Photocatalytic process optimisation for ethylene oxidation Type A1 Journal article
Year 2012 Publication Chemical engineering journal Abbreviated Journal Chem Eng J
Volume 209 Issue Pages 494-500
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Sustainable Energy, Air and Water Technology (DuEL)
Abstract When studying photocatalysis it is important to consider, beside the chemical approach, the engineering part related to process optimisation. To achieve this a fixed bed photocatalytic set-up consisting of different catalyst placings, in order to vary catalyst distribution, is studied. The use of a fixed quantity of catalyst placed packed or randomly distributed in the reactor, results in an almost double degradation for the distributed catalyst. Applying this knowledge leads to an improved performance with limited use of catalyst. A reactor only half filled with catalyst leads to higher degradation performance compared to a completely filled reactor. Taking into account this simple process optimisation by better distributing the catalyst a more sustainable photocatalytic air purification process is achieved. (C) 2012 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Lausanne Editor
Language Wos 000311190500058 Publication Date 2012-08-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1385-8947; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.216 Times cited 12 Open Access
Notes ; We are grateful for the delivered photocatalyst by Evonik as well as for the PhD grant (T. Tytgat) given by the Institute of Innovation by Science and Technology in Flanders (IWT). ; Approved Most recent IF: 6.216; 2012 IF: 3.473
Call Number UA @ lucian @ c:irua:105185 Serial 2609
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Author Huyskens, C.; De Wever, H.; Fovet, Y.; Wegmann, U.; Diels, L.; Lenaerts, S.
Title Screening of novel MBR fouling reducers : benchmarking with known fouling reducers and evaluation of their mechanism of action Type A1 Journal article
Year 2012 Publication Separation and purification technology Abbreviated Journal Sep Purif Technol
Volume 95 Issue Pages 49-57
Keywords A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
Abstract A novel fouling characterization method was applied for a first screening of two novel synthetic flocculants developed by BASF (BASF-1 and BASF-2) and benchmarking with six well-known products. Results showed that this MBR-VITO Fouling Measurement (VFM) was able to identify beneficial and adverse effects of different additives on the mixed liquor's reversible and irreversible fouling and, in combination with supporting mixed liquor analyses, allowed to identify the additive's main working mechanism. The first screening tests indicated that BASF-1 and BASF-2 reduced reversible and irreversible fouling to a similar extent as the known synthetic flocculants due to a charge neutralization mechanism, resulting in enhanced flocculation and SMP removal. Further testing at different additive concentrations provided a first indication of the optimal dosage and revealed a considerable risk of overdosing for BASF-2, rendering it less suited for fouling control. In contrast, such adverse effects were not observed for BASF-1. BASF-1 induced similar beneficial effects as the known MPE50 polymer at lower dosage and was therefore considered promising for application in MBRs. (C) 2012 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000307032100008 Publication Date 2012-04-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1383-5866 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.359 Times cited 24 Open Access
Notes ; The authors would like to thank K. Luyckx, J. Fret, L. Heylen, R. Muyshondt, H. Sterckx, J. Verheyden and J. Vande-Velden for technical assistance and V. Iversen for kindly supplying some of the commercial additives. Celine Huyskens is indebted to the Research Foundation-Flanders (FWO). The European Commission is acknowledged for financial support to Aquafit4use (FP7, Grant 211534). ; Approved Most recent IF: 3.359; 2012 IF: 2.894
Call Number UA @ admin @ c:irua:101903 Serial 5990
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Author Vernimmen, J.; Meynen, V.; Mertens, M.; Lebedev, O.I.; Van Tendeloo, G.; Cool, P.
Title Formation of a Ti-siliceous trimodal material with macroholes, mesopores and zeolitic features via a one-pot templating synthesis Type A1 Journal article
Year 2012 Publication Journal of porous materials Abbreviated Journal J Porous Mat
Volume 19 Issue 2 Pages 153-160
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)
Abstract Based on a facile one-pot templating synthesis, using a TS-1 zeolite recipe whereby part of the zeolite structure directing agent is replaced by a mesopore templating agent, a trimodal material is formed. The resulting meso-TSM material combines mesoporosity (Ti-MCM-41) with zeolitic features (TS-1) and a unique sheet-like morphology with uniform macroporous voids (macroholes). Moreover, the macrohole formation, mesoporosity and zeolitic properties of the meso-TSM material can be controlled in a straightforward way by adjusting the length of the hydrothermal treatment. This newly developed material may imply great potential for catalytic redox applications and diffusion limitated processes because of its highly tunable character in all three dimensions (micro-, meso- and macroporous scale).
Address
Corporate Author Thesis
Publisher Kluwer Academic Place of Publication Boston, Mass. Editor
Language Wos 000301187600002 Publication Date 2011-03-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1380-2224;1573-4854; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.624 Times cited 2 Open Access
Notes Fwo; Goa Approved Most recent IF: 1.624; 2012 IF: 1.348
Call Number UA @ lucian @ c:irua:88367 Serial 1257
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Author Smits, M.; Vanpachtenbeke, F.; Hauchecorne, B.; van Langenhove, H.; Demeestere, K.; Lenaerts, S.
Title Exhaust composition of a small diesel engine Type A2 Journal article
Year 2012 Publication Communications in agricultural and applied biological sciences Abbreviated Journal
Volume 77 Issue 1 Pages 85-88
Keywords A2 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1379-1176 ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ admin @ c:irua:94166 Serial 5949
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Author Zhao, H.J.; Misko, V.R.; Peeters, F.M.
Title Analysis of pattern formation in systems with competing range interactions Type A1 Journal article
Year 2012 Publication New journal of physics Abbreviated Journal New J Phys
Volume 14 Issue Pages 063032
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We analyzed pattern formation and identified various morphologies in a system of particles interacting through a non-monotonic potential with a competing range interaction characterized by a repulsive core (r < r(c)) and an attractive tail (r > r(c)), using molecular-dynamics simulations. Depending on parameters, the interaction potential models the inter-particle interaction in various physical systems ranging from atoms, molecules and colloids to vortices in low kappa type-II superconductors and in recently discovered 'type-1.5' superconductors. We constructed a 'morphology diagram' in the plane 'critical radius r(c)-density n' and proposed a new approach to characterizing the different types of patterns. Namely, we elaborated a set of quantitative criteria in order to identify the different pattern types, using the radial distribution function (RDF), the local density function and the occupation factor.
Address
Corporate Author Thesis
Publisher Place of Publication Bristol Editor
Language Wos 000306946600003 Publication Date 2012-06-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1367-2630; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.786 Times cited 45 Open Access
Notes ; We acknowledge useful discussions with Ernst Helmut Brandt, Charles Reichhardt and Cynthia Olson Reichhardt. This work was supported by the 'Odysseus' Program of the Flemish Government and the Flemish Science Foundation (FWO-Vl). ; Approved Most recent IF: 3.786; 2012 IF: 4.063
Call Number UA @ lucian @ c:irua:101140 Serial 102
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Author Yusupov, M.; Neyts, E.C.; Khalilov, U.; Snoeckx, R.; van Duin, A.C.T.; Bogaerts, A.
Title Atomic-scale simulations of reactive oxygen plasma species interacting with bacterial cell walls Type A1 Journal article
Year 2012 Publication New journal of physics Abbreviated Journal New J Phys
Volume 14 Issue 9 Pages 093043
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In recent years there has been growing interest in the use of low-temperature atmospheric pressure plasmas for biomedical applications. Currently, however, there is very little fundamental knowledge regarding the relevant interaction mechanisms of plasma species with living cells. In this paper, we investigate the interaction of important plasma species, such as O3, O2 and O atoms, with bacterial peptidoglycan (or murein) by means of reactive molecular dynamics simulations. Specifically, we use the peptidoglycan structure to model the gram-positive bacterium Staphylococcus aureus murein. Peptidoglycan is the outer protective barrier in bacteria and can therefore interact directly with plasma species. Our results demonstrate that among the species mentioned above, O3 molecules and especially O atoms can break important bonds of the peptidoglycan structure (i.e. CO, CN and CC bonds), which subsequently leads to the destruction of the bacterial cell wall. This study is important for gaining a fundamental insight into the chemical damaging mechanisms of the bacterial peptidoglycan structure on the atomic scale.
Address
Corporate Author Thesis
Publisher Place of Publication Bristol Editor
Language Wos 000309393400001 Publication Date 2012-09-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1367-2630; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.786 Times cited 47 Open Access
Notes Approved Most recent IF: 3.786; 2012 IF: 4.063
Call Number UA @ lucian @ c:irua:101014 Serial 189
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