43 research outputs found
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New generation of group contribution and equation-of-state models
A major activity of the past year was research on equation of state parameter mixing rules in order to be applicable to complex mixtures which heretofore could only be described by activity coefficient models. Work on the UNIFAC/association model (group contribution methods) and on chain molecules and polymers is described. A new viscosity model was developed for hydrocarbons and petroleum reservoir fluids
Monte Carlo simulation for the adsorption and separation of linear and branched alkanes in IRMQF-1
10.1021/la060506gLangmuir22135702-5707LANG
Capillary phase transitions of linear and branched alkanes in carbon nanotubes from molecular simulation
10.1021/la0608720Langmuir22177391-7399LANG
Water in hydrated orthorhombic lysozyme crystal: Insight from atomistic simulations
Journal of Chemical Physics1297-JCPS