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- W2017275870 abstract "Following our previous paper on methane [Cui and Smith, J. Chem. Phys. 113, 10240 (2000)], we study the solvation structures and thermodynamics of ethane and propane in water at the infinite dilution limit by using the hypernetted chain closure reference interaction site model (HNC-RISM) theory with all-atom representations for solute molecules. At four thermodynamic states: temperature T=283.15, 298.15, 313.15, 328.15 K and the corresponding bulk water density ρ=0.9997, 0.9970, 0.9922, 0.9875 g cm−3, all the atomic solute–solvent radial distribution functions are obtained, and the corresponding running coordination numbers and the hydration free energies, energies, enthalpies, and entropies are calculated with the radial distribution functions as input. The hydration structures of ethane and propane are presented and analyzed at the atomic level in terms of the atomic solute–solvent radial distribution functions. With the optimized nonbonded potential parameters based on the CHARMM96 all-atom model for alkanes [Yin and Mackerell, J. Comput. Chem. 19, 334 (1998)], the ethane and propane hydration thermodynamic properties predicted by the HNC-RISM theory are improved in the specified temperature range (10–55 °C)." @default.
- W2017275870 created "2016-06-24" @default.
- W2017275870 creator A5048929254 @default.
- W2017275870 creator A5061441930 @default.
- W2017275870 date "2001-08-01" @default.
- W2017275870 modified "2023-09-24" @default.
- W2017275870 title "Analysis of solvation structure and thermodynamics of ethane and propane in water by reference interaction site model theory using all-atom models" @default.
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- W2017275870 doi "https://doi.org/10.1063/1.1384421" @default.
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