Partial molar volumes of organic solutes in water. X. Benzene and toluene at temperatures from (298 to 573) K and at pressures up to 30 MPa

Hynčica, Pavel; Hnědkovský, L.; Cibulka, I.

doi:10.1016/j.jct.2003.08.014

Cited by 23 publications

(17 citation statements)

References 24 publications

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“…Benzene was selected for study in all three solvents due to its hydrophobic nature, the availability of experimental data, 34,35,38,63–65 and its inclusion in previous studies. 11,17,18,38,48,66–68 Water and CCl 4 were also examined in their pure liquids to help validate the methodology.…”

Section: Computational Detailsmentioning

confidence: 99%

Determination of partial molar volumes from free energy perturbation theory

Vilseck

Tirado‐Rives

Jorgensen

2015

Phys. Chem. Chem. Phys.

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Partial molar volume is an important thermodynamic property that gives insights into molecular size and intermolecular interactions in solution. Theoretical frameworks for determining the partial molar volume (V°) of a solvated molecule generally apply Scaled Particle Theory or Kirkwood–Buff theory. With the current abilities to perform long molecular dynamics and Monte Carlo simulations, more direct methods are gaining popularity, such as computing V° directly as the difference in computed volume from two simulations, one with a solute present and another without. Thermodynamically, V° can also be determined as the pressure derivative of the free energy of solvation in the limit of infinite dilution. Both approaches are considered herein with the use of free energy perturbation (FEP) calculations to compute the necessary free energies of solvation at elevated pressures. Absolute and relative partial molar volumes are computed for benzene and benzene derivatives using the OPLS-AA force field. The mean unsigned error for all molecules is 2.8 cm3 mol−1. The present methodology should find use in many contexts such as the development and testing of force fields for use in computer simulations of organic and biomolecular systems, as a complement to related experimental studies, and to develop a deeper understanding of solute–solvent interactions.

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Section: Computational Detailsmentioning

confidence: 99%

Determination of partial molar volumes from free energy perturbation theory

Vilseck

Tirado‐Rives

Jorgensen

2015

Phys. Chem. Chem. Phys.

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“…17. Sources: for toluene - Sakurai (1990), Degrange (1998, Hynćica et al (2003); for tetrahydrofuran - Neal and Goring (1970), Cabani et al (1976), Cibulka (2010), Cibulka and Alexiou (2010); for phenol -Howell (1932), Criss and Wood (1996), Hynek et al (1997), Hnědkovský et al (1998), , Č enský et al (2007); for morpholine - Tremaine et al (1997); for 1,4-butanediol - Nakajima et al (1975), Høiland and Vikingstad (1976), Høiland (1980), Criss and Wood (1996), Yang et al (2004), Hynćica et al (2006b); for glycerol - Neal and Goring (1970), Hynćica et al (2006b). The number of examples for polar compounds can easily be increased.…”

Section: Correlation Ofmentioning

confidence: 99%

Correlation and prediction of thermodynamic properties of nonelectrolytes at infinite dilution in water over very wide temperature and pressure ranges (2000K and 10GPa)

Plyasunov

2015

Geochimica et Cosmochimica Acta

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“…Data for solutes of the aromatic series (benzene and its mono-and di-substituted derivatives) [1][2][3][4][5][6][7][8][9][10][11] and the intermediates between aromatic and aliphatic series (phenylmethanol, 2-phenylethanol) [12] have been already published. Recently the data for methanol, ethanol, 1-propanol, and 2-propanol [13] have been published.…”

Section: Introductionmentioning

confidence: 99%