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Transferable potentials for phase equilibria. 4. United-atom description of linear and branched alkenes and alkylbenzenes

Article Abstract:

A TraPPE-UA force field is extended to linear and branched alkenes and alkylbenzenes by introduction of six new pseudo-atoms. These TraPPE-UA force field was also used to calculate the pressure-composition diagrams of two binary mixtures, and the results are found promising without requiring any special binary mixing parameters.

Science & research, Petrochemical Manufacturing, Benzene, Electric properties, Phase rule and equilibrium, Phase equilibrium, Alkyl groups

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United-atom description of branched alkanes

Article Abstract:

A new generalization of the configurational-bias Monte Carlo method, which avoids problems usually found in a Boltzmann rejection method for sequetially generating bond bending and torsional angles, is shown. The transferable potentials for phase equilibria united-atom force field is extended to include Lennard-Jones interaction parameters for methine and quaternary carbon groups by fitting to critical temperatures and saturated liquid densities of branched alkanes.

Usage, Alkanes, Monte Carlo method, Monte Carlo methods

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