Molecular Simulations of Volatile Organic Interfaces

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

doi:10.1016/B978-0-12-813641-6.00002-9

Molecular Simulations of Volatile Organic Interfaces

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

Applied Physics and Materials Science

Research output: Chapter in Book/Report/Conference proceeding › Chapter

2 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 language	English (US)
Title of host publication	Physical Chemistry of Gas-Liquid Interfaces
Publisher	Elsevier
Pages	41-58
Number of pages	18
ISBN (Electronic)	9780128136423
ISBN (Print)	9780128136416
DOIs	https://doi.org/10.1016/B978-0-12-813641-6.00002-9
State	Published - Jun 4 2018

Keywords

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

ASJC Scopus subject areas

General Chemistry

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10.1016/B978-0-12-813641-6.00002-9

Cite this

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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.",

keywords = "Benzene, Cyclohexane, Instantaneous interface, Molecular dynamics simulations, Thermodynamics of interfaces, Volatile organic interfaces",

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T1 - Molecular Simulations of Volatile Organic Interfaces

AU - Gochenour, Kevin

AU - Heyert, Alexanndra J.

AU - Lindberg, Gerrick E.

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N2 - 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.

AB - 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.

KW - Benzene

KW - Cyclohexane

KW - Instantaneous interface

KW - Molecular dynamics simulations

KW - Thermodynamics of interfaces

KW - Volatile organic interfaces

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M3 - Chapter

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SN - 9780128136416

SP - 41

EP - 58

BT - Physical Chemistry of Gas-Liquid Interfaces

PB - Elsevier

ER -

Molecular Simulations of Volatile Organic Interfaces

Abstract

Keywords

ASJC Scopus subject areas

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