Solubilities of phenol and dihydroxybenzenes in water and water/ethanol mixtures using Monte Carlo simulations

Divesh Bhatt, J. Ilja Siepmann

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

A united-atom model for phenol is developed within the Transferable Potential for Phase Equilibria (TraPPE) framework to obtain an accurate description of the liquid-vapor phase equilibrium using Gibbs ensemble Monte Carlo (GEMC) simulations. Subsequently, solubilities of the several different solid polymorphs of phenol in water and water/ethanol mixtures are calculated from expanded-ensemble Monte Carlo simulations. In accordance with experiments, the most stable polymorph is found to exhibit the lowest solubility and the presence of ethanol increases the solubility significantly. Additionally, the TraPPE approach is utilized to generate potential models for the three isomers of dihydroxybenzene from phenol, and the liquid-vapor coexistence properties are obtained from GEMC simulations. Furthermore, the solubilities in water/ethanol mixture are obtained for the three different isomers.

Original languageEnglish (US)
Title of host publicationAIChE Annual Meeting, Conference Proceedings
Subtitle of host publication2005 AIChE Annual Meeting and Fall Showcase, Conference Proceedings
PublisherAmerican Institute of Chemical Engineers
Volume2005
ISBN (Print)0816909962, 9780816909964
StatePublished - 2005
Event05AIChE: 2005 AIChE Annual Meeting and Fall Showcase - Cincinnati, OH, United States
Duration: Oct 30 2005Nov 4 2005

Publication series

NameAIChE Annual Meeting Conference Proceedings
Volume2005

Other

Other05AIChE: 2005 AIChE Annual Meeting and Fall Showcase
CountryUnited States
CityCincinnati, OH
Period10/30/0511/4/05

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    Bhatt, D., & Siepmann, J. I. (2005). Solubilities of phenol and dihydroxybenzenes in water and water/ethanol mixtures using Monte Carlo simulations. In AIChE Annual Meeting, Conference Proceedings: 2005 AIChE Annual Meeting and Fall Showcase, Conference Proceedings (Vol. 2005). (AIChE Annual Meeting Conference Proceedings; Vol. 2005). American Institute of Chemical Engineers.