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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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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