Literature DB >> 16839070

Acetic acid vapor: 1. Statistical/quantum mechanical models of the ideal vapor.

Sarah M Lofgren1, Paul R Mahling, James B Togeas.   

Abstract

Two statistical mechanical/quantum computational models are developed for the ideal acetic acid vapor. One describes the equilibrium of the cis-monomer and the ring dimer and the other the equilibrium of a mixture of oligomers. Ten quantum computational models of the acetic acid ring dimer have been compared in developing these models. The end product of this work is a critical tool for assessing experimental vapor density studies of acetic acid reported in the literature.

Entities:  

Year:  2005        PMID: 16839070     DOI: 10.1021/jp058003r

Source DB:  PubMed          Journal:  J Phys Chem A        ISSN: 1089-5639            Impact factor:   2.781


  1 in total

1.  Gibbs ensemble Monte Carlo simulation using an optimized potential model: pure acetic acid and a mixture of it with ethylene.

Authors:  Minhua Zhang; Lihang Chen; Huaming Yang; Xijiang Sha; Jing Ma
Journal:  J Mol Model       Date:  2016-06-21       Impact factor: 1.810

  1 in total

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