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1,043 Newest Publications about the topic computer simulations


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Determination of Lennard-Jones interaction parameters using a new procedure

05-Jul-2005 | F. Cuadros, I. Cachadiña, W. Ahumada, Molecular Engineering, 2005

For theoretical and chemical engineering applications, accurate and, if possible, simple models of molecular interactions are needed. We have recently proposed a new procedure for determining Lennard-Jones interaction parameters for fluids, forcing agreement between the values of the pressure ...


A computer simulation study of the relation between lipid and probe behaviour in bilayer systems

20-Jan-2005 | Hadass Eviatar, Uulke A. van der Heide, Yehudi K. Levine, Molecular Engineering, 2005

Computer simulations are presented of the behaviour of elongated probe molecules anchored to the interface of bilayers of dipalmitoylphosphatidylcholine (DPPC) above the phase transition of the hydrocarbon chains. The simulations mimic the behaviour of the fluorescent probe ...


Grain-Scale Modeling of CVD of Polycrystalline Diamond Films

03-Nov-2004 | M. Grujicic, S. G. Lai, Journal of Materials Synthesis and Processing, 2004

The evolution of grain size, grain-size distribution, morphological and crystallographic texture, surface roughness, and the contribution of various surface facets to the growth of polycrystalline diamond films is performed by carrying out a series of two-dimensional computer simulations. The ...


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