Molecular Simulations of Volatile Organic Interfaces

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

Research output: Chapter in Book/Report/Conference proceedingChapter

2 Scopus citations


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
Number of pages18
ISBN (Electronic)9780128136423
ISBN (Print)9780128136416
StatePublished - Jun 4 2018


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

ASJC Scopus subject areas

  • General Chemistry


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