Searched for: subject%3A%22molecular%255C+dynamics%255C+method%22
(1 - 13 of 13)
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Braun, S. (author), Kraska, T. (author), Kalikmanov, V.I. (author)
Binary clusters formed by vapor-liquid nucleation are frequently nonhomogeneous objects in which components are not well mixed. The structure of a cluster plays an important role in nucleation and cluster growth. We demonstrate structuring effects by studying high-pressure nucleation and cluster growth in the n-nonane/methane mixture by means of...
conference paper 2013
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Wong, C.K.Y. (author), Leung, S.Y.Y. (author), Poelma, R.H. (author), Jansen, K.M.B. (author), Yuan, C.C.A. (author), Van Driel, W.D. (author), Zhang, G. (author)
Atomistic coarse grained parameters were calculated from a non-equilibrium molecular dynamics simulation of the separation of an epoxy-copper interface. The methodology to determine the interaction energy and the equilibrium distance between the interfacial materials at a minimum energy is established. The traction-displacement relations of the...
journal article 2012
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Markesteijn, A.P. (author), Hartkamp, R. (author), Luding, S. (author), Westerweel, J. (author)
The viscosity-temperature relation is determined for the water models SPC/E, TIP4P, TIP4P/Ew, and TIP4P/2005 by considering Poiseuille flow inside a nano-channel using molecular dynamics. The viscosity is determined by fitting the resulting velocity profile (away from the walls) to the continuum solution for a Newtonian fluid and then compared...
journal article 2012
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Glavatskiy, K.S. (author), Bedeaux, D. (author)
In this paper we calculate the interfacial resistances to heat and mass transfer through a liquid–vapor interface in a binary mixture. We use two methods, the direct calculation from the actual nonequilibrium solution and integral relations, derived earlier. We verify, that integral relations, being a relatively faster and cheaper method, indeed...
journal article 2010
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Johannessen, E. (author), Gross, J. (author), Bedeaux, D. (author)
A vapor-liquid interface introduces resistivities for mass and heat transfer. These resistivities have recently been determined from molecular simulations, as well as theoretically using the van der Waals square gradient model. This model, however, does not allow for direct quantitative comparison to experiment or results from molecular...
journal article 2008
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Yuan, C.A. (author), Van der Sluis, O. (author), Zhang, G.Q. (author), Ernst, L.J. (author), Van Driel, W.D. (author), Flower, A.E. (author), Van Silfhout, B.R. (author)
We propose an amorphous/porous molecular connection network generation algorithm for simulating the material stiffness of a low-k material (SiOC:H). Based on a given concentration of the basic building blocks, this algorithm will generate an approximate and large amorphous network. The molecular topology is obtained by distributing these blocks...
journal article 2008
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Van Hijkoop, V.J. (author), Dammers, A.J. (author), Malek, K. (author), Coppens, M.O. (author)
Water diffusion through OmpF, a porin in the outer membrane of Escherichia coli, is studied by molecular dynamics simulation. A first passage time approach allows characterizing the diffusive properties of a well-defined region of this channel. A carbon nanotube, which is considerably more homogeneous, serves as a model to validate the...
journal article 2007
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Fontaine-Vive, F. (author), Johnson, M.R. (author), Kearley, G.J. (author), Cowan, J.A. (author), Howard, J.A.K. (author), Parker, S.F. (author)
Recent work on understanding why protons migrate with increasing temperature in short, strong hydrogen bonds is extended here to three more organic, crystalline systems. Inelastic neutron scattering and density functional theory based simulations are used to investigate structure, vibrations, and dynamics of these systems as functions of...
journal article 2006
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Sim, E. (author), Beckers, J. (author), De Leeuw, S. (author), Thorpe, M. (author), Ratner, M.A. (author)
We introduce a simple semiempirical anharmonic Kirkwood–Keating potential to model AxB1?xC-type semiconductors. The potential consists of the Morse strain energy and Coulomb interaction terms. The optical constants of pure components, AB and BC, were employed to fit the potential parameters such as bond-stretching and -bending force constants,...
journal article 2005
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Van den berg, A.W.C. (author), Bromley, S.T. (author), Flikkema, E. (author), Jansen, J.C. (author)
The diffusion of hydrogen in sodium aluminum sodalite (NaAlSi-SOD) is modeled using classical molecular dynamics, allowing for full flexibility of the host framework, in the temperature range 800–1200 K. From these simulations, the self-diffusion coefficient is determined as a function of temperature and the hydrogen uptake at low equilibrium...
journal article 2004
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Van den Berg, A.W.C. (author), Bromley, S.T. (author), Flikkema, E. (author), Wojdel, J. (author), Maschmeyer, T. (author), Jansen, J.C. (author)
In order to investigate the technical feasibility of crystalline porous silicates as hydrogen storage materials, the self-diffusion of molecular hydrogen in all-silica sodalite is modeled using large-scale classical molecular-dynamics simulations employing full lattice flexibility. In the temperature range of 700–1200 K, the diffusion...
journal article 2004
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Mos, B. (author), Verkerk, P. (author), Pouget, S. (author), Van Zon, A. (author), Bel, G.J. (author), De Leeuw, S.W. (author), Eisenbach, C.D. (author)
We determined the self part of the intermediate scattering function in liquid polyethyleneoxide (PEO) and PEO–alkali iodide complexes by means of neutron spin-echo spectroscopy and molecular dynamics (MD) computer simulations. We present the first accurate quantitative results on the segmental dynamics in the time range up to 1 ns and the wave...
journal article 2000
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Mousseau, N. (author), Barkema, G.T. (author), De Leeuw, S.W. (author)
A full understanding of glasses requires an accurate atomistic picture of the complex activated processes that constitute the low-temperature dynamics of these materials. To this end, we generate over five thousand activated events in a model silica glass, using the activation–relaxation technique; these atomistic mechanisms are analyzed and...
journal article 2000
Searched for: subject%3A%22molecular%255C+dynamics%255C+method%22
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