Development and application of the Trappe force field

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

Development and application of the Trappe force field

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

Chemistry (Twin Cities)

Research output: Chapter in Book/Report/Conference proceeding › Conference 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 language	English (US)
Title of host publication	05AIChE
Subtitle of host publication	2005 AIChE Annual Meeting and Fall Showcase, Conference Proceedings
Number of pages	1
State	Published - Dec 1 2005
Event	05AIChE: 2005 AIChE Annual Meeting and Fall Showcase - Cincinnati, OH, United States Duration: Oct 30 2005 → Nov 4 2005

Other

Other	05AIChE: 2005 AIChE Annual Meeting and Fall Showcase
Country	United States
City	Cincinnati, OH
Period	10/30/05 → 11/4/05

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title = "Development and application of the Trappe force field",

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.",

author = "Siepmann, {J. Ilja} and Wick, {Collin D.} and Stubbs, {John M.} and Ling Zhang and Neeraj Rai",

year = "2005",

month = dec,

day = "1",

language = "English (US)",

booktitle = "05AIChE",

note = "05AIChE: 2005 AIChE Annual Meeting and Fall Showcase ; Conference date: 30-10-2005 Through 04-11-2005",

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TY - GEN

T1 - Development and application of the Trappe force field

AU - Siepmann, J. Ilja

AU - Wick, Collin D.

AU - Stubbs, John M.

AU - Zhang, Ling

AU - Rai, Neeraj

PY - 2005/12/1

Y1 - 2005/12/1

N2 - 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.

AB - 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.

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M3 - Conference contribution

AN - SCOPUS:33645652002

BT - 05AIChE

T2 - 05AIChE: 2005 AIChE Annual Meeting and Fall Showcase

Y2 - 30 October 2005 through 4 November 2005

ER -