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The calculation of chemical potential of organic solutes in dense liquid phases by using expanded ensemble Monte Carlo simulations
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10.1063/1.3204440
/content/aip/journal/jcp/131/7/10.1063/1.3204440
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/7/10.1063/1.3204440

Figures

Image of FIG. 1.
FIG. 1.

Free energy profile of -decane in pure liquid phase obtained from EEMC simulation at 298 K and 1 atm: (a) Excess chemical potential in units of and weight factors. (b) A correction term for the chemical potential given by the probability of observing subensembles. Correction terms from independent MC simulation runs are also compared as dotted lines. (c) The acceptance ratio for forward and backward transitions.

Image of FIG. 2.
FIG. 2.

Free energy profile of water in pure liquid phase obtained from EEMC simulation at 298 K and 1 atm: (a) Excess chemical potential in units of and weight factors. (b) A correction term for the chemical potential given by the probability of observing subensembles. Correction terms from independent MC simulation runs are also compared as dotted lines. (c) The acceptance ratio for forward and backward transitions.

Image of FIG. 3.
FIG. 3.

The accumulated averages of the excess chemical potentials of nonpolar hydrocarbon molecules in their pure liquid phases obtained from the EEMC simulations.

Image of FIG. 4.
FIG. 4.

The accumulated averages of the excess chemical potentials of organic solute molecules in aqueous phases at infinite dilution obtained from the EEMC simulations.

Tables

Generic image for table
Table I.

MC simulation results for the excess chemical potentials of organic compounds at 298 K and 1 atm. Numbers in parenthesis are simulation uncertainties obtained from standard deviations over ten independent MC runs. The total length of simulation for each solution system is .

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/content/aip/journal/jcp/131/7/10.1063/1.3204440
2009-08-17
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The calculation of chemical potential of organic solutes in dense liquid phases by using expanded ensemble Monte Carlo simulations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/7/10.1063/1.3204440
10.1063/1.3204440
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