Liquid–Vapor Interfacial Tension in Alkane Mixtures: Improving Predictive Capabilities of Molecular Dynamics Simulations

Autor:	Reihaneh Toutouni, Jan Kubelka, Mohammad Piri
Rok vydání:	2022
Předmět:	Materials Chemistry Physical and Theoretical Chemistry Surfaces Coatings and Films
Zdroj:	The Journal of Physical Chemistry B. 126:1136-1146
ISSN:	1520-5207 1520-6106
DOI:	10.1021/acs.jpcb.1c09122
Popis:	The liquid-vapor interfacial properties of hydrocarbons and their mixtures are important factors in a wide range of industrial processes and applications. Determining these properties experimentally, however, is not only practically demanding, but many important properties, such as phase densities and compositions are not directly experimentally accessible, thus requiring the development of theoretical models. Molecular dynamics (MD) simulations, by contrast, are relatively straightforward even for the most complex of mixtures and directly provide all of the microscopic quantities for the studied systems. We have previously applied MD simulations to study the liquid-vapor equilibria of mixtures of hydrocarbons and CO
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::540aa98037240426b62cbd2883d332b8 https://doi.org/10.1021/acs.jpcb.1c09122 Zobrazit plný text záznamu