Molecular Simulations of Volatile Organic Interfaces

Kevin Gochenour, Alexanndra J. Heyert, Gerrick E. Lindberg

Research output: Chapter in Book/Report/Conference proceedingChapter

1 Scopus citations

Abstract

Volatile organic liquids are commonly classified by bulk thermodynamic properties, such as vapor pressure, surface tension, and contact angle. Such a coarse description of interfaces does not capture molecular features of their behavior and makes linking molecular characteristics to observed properties challenging. In this chapter, we review how computational molecular dynamics simulations can be used to probe molecular features of volatile liquid-vapor interfaces. As a test case, we examine the liquid-vapor interface formed by various mixtures of benzene and cyclohexane.

Original languageEnglish (US)
Title of host publicationPhysical Chemistry of Gas-Liquid Interfaces
PublisherElsevier
Pages41-58
Number of pages18
ISBN (Electronic)9780128136423
ISBN (Print)9780128136416
DOIs
StatePublished - Jun 4 2018

Keywords

  • Benzene
  • Cyclohexane
  • Instantaneous interface
  • Molecular dynamics simulations
  • Thermodynamics of interfaces
  • Volatile organic interfaces

ASJC Scopus subject areas

  • Chemistry(all)

Fingerprint

Dive into the research topics of 'Molecular Simulations of Volatile Organic Interfaces'. Together they form a unique fingerprint.

Cite this