Application of the TraPPE force field for predicting the Hildebrand solubility parameters of organic solvents and monomer units

Neeraj Rai, Alexander J. Wagner, Richard B. Ross, J. Ilja Siepmann

Research output: Contribution to journalArticlepeer-review

24 Scopus citations

Abstract

Configurational-bias Monte Carlo simulations in the isothermal-isobaric and Gibbs ensembles using the transferable potentials for phase equilibria (TraPPE) force field were carried out to compute the liquid densities, the Hildebrand solubility parameters, and the heats of vaporization for a set of 32 organic molecules with different functional groups at a temperature of 298.15 K. In addition, the heats of vaporization were determined at the normal boiling points of these compounds. Comparison to experimental data demonstrates that the TraPPE force field is significantly more accurate than predictions obtained from molecular dynamics simulations with the Dreiding force field [Belmares et al. J. Comput. Chem. 2004, 25, 1814] and an equation of state approach [Stefanis et al. Fluid Phase Equil. 2006, 240, 144]. For the TraPPE force field, the mean unsigned percent errors for liquid density, the Hildebrand solubility parameter, and the heat of vaporization at 298.15 K are 1.3, 3.3, and 4.5%, respectively.

Original languageEnglish (US)
Pages (from-to)136-144
Number of pages9
JournalJournal of Chemical Theory and Computation
Volume4
Issue number1
DOIs
StatePublished - Jan 1 2008

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