Molecular dynamics simulation study of the influence of conformation on the solvation thermodynamics of 1,2-dimethoxyethane and 1,2-dimethoxypropane in aqueous solution

Journal of Physical Chemistry A

Volumn 105, Issue 8, 2001, Pages 1283-1287

  Smith, Grant D ^a   Bedrov, Dmitry ^a  

^a Department of Electrical and Computer Engineering   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; CONFORMATIONS; ENTROPY; ETHERS; FREE ENERGY; HYDROPHILICITY; HYDROPHOBICITY; MOLECULAR DYNAMICS; MOLECULES; SOLUTIONS; THERMODYNAMICS; WATER;

ATOMISTIC MOLECULAR DYNAMIC SIMULATIONS; DIMETHOXYETHANE; DIMETHOXYPROPANE; HYDROPHILIC CONFORMERS; HYDROPHOBIC CONFORMERS; SOLVATION;

AROMATIC HYDROCARBONS;

EID: 0035281377     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp003424o     Document Type: Article

References (15)

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4. Smith, G. D.; Borodin, O.; Bedrov, D. J. Phys. Chem. A 1998, 102, 10318. Note that, water-ether Lennard-Jones interactions used in this work are slightly modified from those in this reference, as reported in ref 6.
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15. The free energy of solvation of conformer i is the free energy of the solution (water with a single ether in conformation i) minus the sum of the free energy of the ideal gas ether in conformation i and the free energy of the pure water.