Computational quantum mechanics: An underutilized tool in thermodynamics

Stanley I. Sandler, Marcelo Castier

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

In this paper, we highlight the various ways computational quantum mechanics (QM) can be used in applied thermodynamics. We start with the most rigorous procedures of calculating the interactions between molecules that can then be used in simulation and progress, in steps, to less rigorous but easily used methods, including the very successful continuum solvation models.

Original languageEnglish
Pages (from-to)1345-1359
Number of pages15
JournalPure and Applied Chemistry
Volume79
Issue number8
DOIs
Publication statusPublished - 2007
Externally publishedYes

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Keywords

  • Ab initio
  • Phase behavior
  • Quantum mechanics
  • Solvation models
  • Thermodynamics
  • Virial coefficient

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

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