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Tighe, B.P. (author), Van Eerd, A.R.T. (author), Vlugt, T.J.H. (author)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 the case of the force network ensemble in two dimensions. We demonstrate that conservation of the total area of a reciprocal tiling, a direct...journal article 2008
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Granato, M.A. (author), Vlugt, T.J.H. (author), Rodrigues, A.E. (author)Adsorption isotherms and isosteric heat of adsorption of n-hexane in zeolite ITQ-29 were simulated using the Configurational Bias Monte Carlo (CBMC) technique in the grand-canonical (? VT) ensemble and compared with experimental results published by Gribov et al. and obtained by IR spectroscopy where the fractional loadings of n-hexane in ITQ-29...journal article 2008
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Wu, J. (author), Ning, F. (author), Trinh, T.T. (author), Kjelstrup, S. (author), Vlugt, T.J.H. (author), He, J. (author), Skallerud, B.H. (author), Zhang, Z. (author)Despite observations of massive methane release and geohazards associated with gas hydrate instability in nature, as well as ductile flow accompanying hydrate dissociation in artificial polycrystalline methane hydrates in the laboratory, the destabilising mechanisms of gas hydrates under deformation and their grain-boundary structures have not...journal article 2015
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Schnell, S.K. (author), Skorpa, R. (author), Bedeaux, D. (author), Kjelstrup, S.H. (author), Vlugt, T.J.H. (author), Simon, J.M. (author)We present a new molecular simulation technique for determining partial molar enthalpies in mixtures of gases and liquids from single simulations, without relying on particle insertions, deletions, or identity changes. The method can also be applied to systems with chemical reactions. We demonstrate our method for binary mixtures of Weeks...journal article 2014
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Trinh, T.T. (author), Vlugt, T.J.H. (author), Kjelstrup, S.H. (author)We report a systematic investigation of the thermal conductivity of various three-site models of carbon dioxide (CO2) using nonequilibrium molecular dynamics in the temperature range 300–1000 K and for pressures up to 200 MPa. A direct comparison with experimental data is made. Three popular CO2 force fields (MSM, EPM2, and TraPPE) and two...journal article 2014
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- Tighe, B.P. (author), Van Eerd, A.R.T. (author), Vlugt, T.J.H. (author) journal article 2009
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Van Westen, T. (author), Vlugt, T.J.H. (author), Gross, J. (author)An analytical equation of state (EoS) is derived to describe the isotropic (I) and nematic (N) phase of linear- and partially flexible tangent hard-sphere chain fluids and their mixtures. The EoS is based on an extension of Onsager’s second virial theory that was developed in our previous work [T. van Westen, B. Oyarzún, T. J. H. Vlugt, and J....journal article 2014
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Oyarzun, B.A. (author), Van Westen, T. (author), Vlugt, T.J.H. (author)he liquid crystal phase behavior of linear and partially flexible hard-sphere chain fluids and the solubility of hard spheres in hard-sphere chain fluids are studied by constant pressure Monte Carlo simulations. An extensive study on the phase behavior of linear fluids with a length of 7, 8, 9, 10, 11, 12, 13, 14, 15, and 20 beads is carried out...journal article 2013
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Van Westen, T. (author), Oyarzun, B. (author), Vlugt, T.J.H. (author), Gross, J. (author)An extension of Onsager's second virial theory is developed to describe the isotropic-nematic phase transition of tangent hard-sphere chain fluids. Flexibility is introduced by the rod-coil model. The effect of chain-flexibility on the second virial coefficient is described using an accurate, analytical approximation for the orientation...journal article 2013
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Yalcin, A.O. (author), Fan, Z. (author), Goris, B. (author), Li, W.F. (author), Koster, R.S. (author), Fang, C.M. (author), Van Blaaderen, A. (author), Casavola, M. (author), Tichelaar, F.D. (author), Bals, S. (author), Van Tendeloo, G. (author), Vlugt, T.J.H. (author), Vanmaekelbergh, D. (author), Zandbergen, H.W. (author), Van Huis, M.A. (author)Here, we show a novel solid?solid?vapor (SSV) growth mechanism whereby epitaxial growth of heterogeneous semiconductor nanowires takes place by evaporation-induced cation exchange. During heating of PbSe-CdSe nanodumbbells inside a transmission electron microscope (TEM), we observed that PbSe nanocrystals grew epitaxially at the expense of CdSe...journal article 2014
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Van Westen, T. (author), Vlugt, T.J.H. (author), Gross, J. (author)We study the isotropic (vapor and liquid) phase behavior of attractive chain fluids. Special emphasis is placed on the role of molecular flexibility, which is studied by means of a rod-coil model. Two new equations of state (EoSs) are developed for square-well- (SW) and Lennard-Jones (LJ) chain fluids. The EoSs are developed by applying the...journal article 2015
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Schapotschnikow, P. (author), Vlugt, T.J.H. (author)Self-assembly of capped nanocrystals (NC) attracted a lot of attention over the past decade. Despite progress in manufacturing of NC superstructures, the current understanding of their mechanical and thermodynamic stability is still limited. For further applications, it is crucial to find the origin and the magnitude of the interactions that...journal article 2009
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Trinh, T.T. (author), Vlugt, T.J.H. (author), Hägg, M.B. (author), Bedeaux, D. (author), Kjelstrup, S. (author)Classical molecular dynamics simulations were performed to study the effect of pore width and surface charge in carbon mesoporous materials on adsorption and diffusion selectivities of CO2/H2 in a syngas-like mixture (mole fraction of CO2 = 0.30). The pore width of the graphite slit varied from 2.5 to 5.0 nm, while the temperature varied from...journal article 2014
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Meijer, J.M. (author), Aarts, L. (author), Van der Ende, B.M. (author), Vlugt, T.J.H. (author), Meijerink, A. (author)Energy losses inherent to the conversion of sunlight to electricity in solar cells are mainly due to the so-called spectral mismatch: low energy photons are not absorbed while the energy of high energy photons is only partly used by the solar cell. The losses can be significantly reduced by adapting the solar spectrum. A promising avenue is the...journal article 2010
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Van Wijngaarden, J.T. (author), Scheidelaar, S. (author), Vlugt, T.J.H. (author), Reid, M.F. (author), Meijerink, A. (author)Downconversion of one visible photon into two infrared photons has been reported for the lanthanide ion couple (Pr3+, Yb3+) in a variety of host lattices. The mechanism responsible for downconversion is controversial and has been reported to be either a two-step energy transfer process (via two first-order transfer steps, the first being cross...journal article 2010
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Trinh, T.T. (author), Vlugt, T.J.H. (author), Hägg, M.B. (author), Bedeaux, D. (author), Kjelstrup, S.H. (author)We performed classical molecular dynamics (MD) simulations to understand the mechanism of adsorption from a gas mixture of CO2 and H2 (mole fraction of CO2 = 0.30) and diffusion along a graphite surface, with the aim to help enrich industrial off-gases in CO2, separating out H2. The temperature of the system in the simulation covered typical...journal article 2013
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De Lange, M.F. (author), Zeng, T. (author), Vlugt, T.J.H. (author), Gascon, J. (author), Kapteijn, F. (author)CAU-10-H displays a highly suitable step-wise water adsorption behaviour for application in adsorption driven heat pumps and chillers. For actual application, manufacturing of coatings of this material on thermally conductive surfaces is highly desired. Direct, single-step, crystallization of CAU-10-H on either metallic or anodized aluminium...journal article 2015
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Oyarzun, B. (author), Van Westen, T. (author), Vlugt, T.J.H. (author)The isotropic-nematic phase equilibria of linear hard-sphere chains and binary mixtures of them are obtained from Monte Carlo simulations. In addition, the infinite dilution solubility of hard spheres in the coexisting isotropic and nematic phases is determined. Phase equilibria calculations are performed in an expanded formulation of the Gibbs...journal article 2015
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De Lange, M.F. (author), Ottevanger, C.P. (author), Wiegman, M. (author), Vlugt, T.J.H. (author), Gascon, J. (author), Kapteijn, F. (author)Several Al-based MOFs of the CAU family have been investigated for application in the adsorption driven allocation of heat and cold. The special water adsorption behaviour of CAU-10-H makes it ideal for application in adsorption driven heat pumps and chillers. For increased performance, CAU-10-H crystals have been grown directly on both ?...journal article 2014
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Van Westen, T. (author), Vlugt, T.J.H. (author), Gross, J. (author)Onsager-like theories are commonly used to describe the phase behavior of nematic (only orientationally ordered) liquid crystals. A key ingredient in such theories is the orientation-dependent excluded volume of two molecules. Although for hard convex molecular models this is generally known in analytical form, for more realistic molecular...journal article 2012