Force field parameters from the SAFT equation of state for the molecular simulation of fused molecules
In this work, the analytical SAFT-γ Mie equation of state (EoS) is used in the efficient development of intermolecular force field parameters which can be used in direct molecular simulation for a range of fused dimer molecules. In its original formulation, the SAFT-γ Mie EoS only provides a direct...
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Imperial College London
2014
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| Online Access: | http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.659496 |