Transferable Anisotropic United-Atom Force Field Based on the Mie Potential for Phase Equilibrium Calculations: n-Alkanes and n-Olefins
作者： Andrea Hemmen , Joachim Gross
关键词: Bond length 、 Exponent 、 Condensed matter physics 、 van der Waals force 、 Molecular physics 、 Phase equilibrium 、 Hydrogen 、 Anisotropy 、 Atom 、 Chemistry 、 Force field (chemistry)
摘要: A new transferable force field parametrization for n-alkanes and n-olefins is proposed in this work. united-atom approach taken, where hydrogen atoms are lumped with neighboring to single interaction sites. comprehensive study conducted alkanes, optimizing van der Waals parameters 6 dimensions. Mie n-6 potential considered the interaction, we simultaneously optimize energy ϵCH3 ϵCH2 as well size σCH3 σCH2 of CH3(sp3) CH2(sp3) groups. Further, repulsive exponent n varied. Moreover, investigate bond length toward terminal CH3 group a degree freedom. According AUA (anisotropic united-atom) field, between site should be increased by Δl compared carbon–carbon distance order better account atoms. The parameter consider...
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