TY - GEN
T1 - Solubilities of phenol and dihydroxybenzenes in water and water/ethanol mixtures using Monte Carlo simulations
AU - Bhatt, Divesh
AU - Siepmann, J. Ilja
PY - 2005
Y1 - 2005
N2 - 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.
AB - 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.
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M3 - Conference contribution
AN - SCOPUS:33645635484
SN - 0816909962
SN - 9780816909964
VL - 2005
T3 - AIChE Annual Meeting Conference Proceedings
BT - AIChE Annual Meeting, Conference Proceedings
PB - American Institute of Chemical Engineers
T2 - 05AIChE: 2005 AIChE Annual Meeting and Fall Showcase
Y2 - 30 October 2005 through 4 November 2005
ER -