Development and application of the Trappe force field

J. Ilja Siepmann, Collin D. Wick, John M. Stubbs, Ling Zhang, Neeraj Rai

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

This presentation will describe the extension of the transferable potentials for phase equilibria (TraPPE) force field to ammonia, to amine, nitro, nitrile and amide functionalities, and to aromatic heterocycles. In many cases, the same parameters for a functional group are used for both united-atom and explicit-hydrogen representations of alkyl tails. Following the TraPPE philosophy, the non-bonded interaction parameters were fitted to the vapor-liquid coexistence curves for selected one-component systems. Applications to fluid phase equilibria of neat and binary systems consisting of low-molecular-weight organic molecules and to crystalline phases of pharmaceutical molecules will be presented.

Original languageEnglish (US)
Title of host publication05AIChE
Subtitle of host publication2005 AIChE Annual Meeting and Fall Showcase, Conference Proceedings
Number of pages1
StatePublished - Dec 1 2005
Event05AIChE: 2005 AIChE Annual Meeting and Fall Showcase - Cincinnati, OH, United States
Duration: Oct 30 2005Nov 4 2005

Other

Other05AIChE: 2005 AIChE Annual Meeting and Fall Showcase
CountryUnited States
CityCincinnati, OH
Period10/30/0511/4/05

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