Entropy Maximization in the Force Network Ensemble for Granular Solids (2008)
A long-standing issue in the area of granular media is the tail of the force distribution, in particular, whether this is exponential, Gaussian, or even some other form. Here we resolve the issue for...
Koole, R., Schapotschnikow, P.Z., Mello Donegá, C. De, Vlugt, T.J.H., Meijerink, A.
The exchange kinetics of native ligands that passivate CdSe quantum dots (hexadecylamine (HDA), trioctylphosphine oxide (TOPO), and trioctylphosphine (TOP)) by thiols is followed in situ. This is...
Adsorption selectivity of benzene and propene mixtures for various zeolites (2007)
Ban, S., Jongh, P.E. De, Vlugt, T.J.H.
The nine-site benzene model of Zhao et al. (J. Phys. Chem. B 2005, 109, 5368-5374) has been used to systematically study the adsorption of benzene, propene, and benzene-propene mixtures in zeolites...
Tail of the contact force distribution in static granular materials (2007)
Ellenbroek, W.G., Hecke, M. Van, Snoeijer, J.H., Vlugt, T.J.H.
We numerically study the distribution P(f) of contact forces in frictionless bead packs, by averaging over the ensemble of all possible force network configurations. We resort to umbrella sampling to...
Molecular simulation of propane-propylene binary adsorption in Zeolite 13X (2007)
Granato, M.A., Vlugt, T.J.H., Rodrigues, A.E.
In the present work, a recently developed force field for molecular simulation of the adsorption properties of linear alkanes in the sodium form of faujasite (FAU), MFI, and MOR-type zeolites is...
Molecular simulation of propane-propylene binary adsorption equilibrium in Zeolite 4A (2007)
Granato, M.A., Vlugt, T.J.H., Rodrigues, A.E.
The configurational-bias Monte Carlo (CBMC) technique in the grand-canonical (μVT) ensemble has been used to calculate the pure and binary adsorption equilibrium isotherms of propane and propylene...
Koole, R., Luigjes, B., Tachiya, M., Pool, R., Vlugt, T.J.H., Mello Donegá, C. De, ...
The cross-link chemistry of CdTe quantum dots (QDs) in solution is studied for different types of aliphatic (flexible) and aromatic (rigid) dithiol linker molecules. A remarkable difference in the...
Universal anisotropy in force networks under shear (2007)
Ostojic, S., Vlugt, T.J.H., Nienhuis, B.
Scaling properties of patterns formed by large contact forces are studied as a function of the applied shear stress, in two-dimensional static packings generated from the force network ensemble. An...
Pool, R., Schapotschnikow, P.Z., Vlugt, T.J.H.
We carried out Monte Carlo simulations of gold nanocrystals (NCs) and (111) slabs covered with alkyl thiols, with and without explicit solvent (n-hexane), at T ) 300 K. Adsorption isotherms for...
Selective adsorption of alkyl thiols on gold in different geometries (2007)
Schapotschnikow, P.Z., Pool, R., Vlugt, T.J.H.
The adsorption of mixtures of alkyl thiol surfactants on the Au(111) surface as well as on icosahedral gold nanocrystals (NCs) was investigated by molecular simulation. We compared the molfraction of...
A course-graining approach for the proton-complex in protonated aluminosilicalites (2006)
Calero, S., Lobato, M.D., Garcia-Perez, E., Mejias, J.A., Lago, S., Vlugt, T.J.H., ...
We have developed a computational framework for the adsorption of linear alkanes in protonated aluminosilicates. These zeolites contain trace amounts of water that form hydrated proton complexes. The...
Sheared force-networks: anisotropies, yielding and geometry (2006)
Snoeijer, J.H., Ellenbroek, W.G., Vlugt, T.J.H., Hecke, M. Van
Dual release of proteins from porous polymeric scaffolds (2006)
Sohier, J., Vlugt, T.J.H., Cabrol, N., Blitterswijk, C. Van, Groot, K. De, Bezemer, J.M.
To create porous scaffolds releasing in a controlled and independent fashion two different proteins, a novel approach based on protein-loaded polymeric coatings was evaluated. In this process, two...
A coarse-graining approach for the proton complex in protonated aluminosilicates (2006)
Calero, S., Lobato, M.D., Garcia-Perez, E., Mejias, J.A., Lago, S., Vlugt, T.J.H., ...
Quantum cutting by cooperative energy transfer in YbxY1-xPO4:Tb³+ (2005)
Vergeer, Peter, Vlugt, T.J.H., Kox, M.H.F., Hertog, M.I. Den, Meijerink, A.
Melting of a DPPC lipid bilayer observed with atomic force microscopy and computer simulation (2005)
García-Pérez, E., Torréns, I.M., Lago, S., Dubbeldam, D., Vlugt, T.J.H., Maesen, Th.L.M., ...
Configurational-bias Monte Carlo (CBMC) simulations provide adsorption isotherms, Henry coefficients and heats of adsorption of linear alkanes in sodium-exchanged MFI- and FAU-type zeolites. These...
Krachtenbalans op zandkorrels (2005)
Granulaire materialen zoals zand en graankorrels hebben eigenschappen overeenkomstig met zowel vloeisto en als vaste sto en. Zo kan droog zand in een zandloper net als water stromen, terwijl als we...
Force field parametrization through fitting on inflection points in isotherms. (2004)
Dubbeldam, D., Calero Diaz, S., Vlugt, T.J.H., Krishna, R., Maesen, T.L.M., Beerdsen, E., ...
United Atom Force Field for Alkanes in Nanoporous Materials. (2004)
Dubbeldam, D., Calero Diaz, S., Vlugt, T.J.H., Krishna , R., Maesen, T. L. M., Smit, B.
Calero Diaz, S., Dubbeldam, D., Krishna, R., Vlugt, T.J.H., Denayer, J.F.M., ...
We have developed a united atom force field able to accurately describe the adsorption properties of linear alkanes in the sodium form of FAU-type zeolites. This force field successfully reproduces...
Ensemble theory for force networks in hyperstatic granular matter (2004)
Snoeijer, J.H., Vlugt, T.J.H., Ellenbroek, W.G., Hecke, M. Van
Force field parameterization through fitting on inflection points in isotherms (2004)
Dubbeldam, D., Calero, S., Vlugt, T.J.H., Krishna, R., Maesen, Th.L.M., Beerdsen, E., ...
Force network ensemble: a new approach to static granular matter (2004)
Snoeijer, J.H., Vlugt, T.J.H., Hecke, M. Van, Saarloos, W. Van
United atom force field for alkanes in nanoporous materials (2004)
Dubbeldam, D., Calero, S., Vlugt, T.J.H., Krishna, R., Maesen, Th.L.M., Smit, B
Force network ensemble: a new approach to static granular matter (2004)
Saarloos, W. Van, Snoeijer, J.H., Vlugt, T.J.H., Hecke, M. Van
Force network ensemble: a new approach to static granular matter (2004)
Saarloos, W. Van, Snoeijer, J.H., Vlugt, T.J.H., Hecke, M. Van
United Atom Force Field for Alkanes in Nanoporous Materials (2004)
Dubbeldam, D., Calero, S., Vlugt, T.J.H., Krishna, R., Maesen, Th.L.M., Smit, B.
Force Field Parametrization through Fitting on Inflection Points in Isotherms (2004)
Dubbeldam, D., Calero, S., Vlugt, T.J.H., Krishna, R., Maesen, Th.L.M., Beerdsen, E.
Shape selectivity through entropy. (2003)
Schenk, M., Calero Diaz, S., Maesen, Th.L.M., Vlugt, T.J.H., Benthem, L.L. Van, Verbeek, M.G., ...
Dynamic pruned-enriched Rosenbluth method (2003)
Combe, N., Vlugt, T.J.H., Wolde, P.R. Ten, Frenkel, D.
Recently, Grassberger [1997, Phys. Rev. E, 56, 3682] has presented a new algorithm ('PERM') for simulating flexible polymer chains. This algorithm has been shown to have a good efficiency and has...
At high densities and low temperatures, the conventional Widom test particle method to compute the chemical potential of a system of particles with excluded volume interactions fails owing to bad...
Recoil Growth Algorithm for Chain Molecules with continuous interactions. (1999)
Consta, S., Vlugt, T.J.H., Wichers Hoeth, J., Smit, B., Frenkel, D.
The shape selectivity of paraffin hydroconversion on TON-, MTT- and AEL-type sieves (1999)
Maesen, Th.L.M., Schenk, M., Vlugt, T.J.H., Jonge, J.P. De, Smit, B.
Improving the efficiency of the CBMC algorithm. (1998)
Vlugt, T.J.H., Martin, M.G., Smit, B., Siepmann, J.I., Krishna, R.