Preferential solvation of phenol in binary solvent mixtures. A molecular dynamics study

Dahlberg  M; Laaksonen  A

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Preferential solvation of phenol in binary solvent mixtures. A molecular dynamics study

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Molecular dynamics computer simulations were carried out to study the preferential solvation of phenol in equimolar acetonitrile-water and ethanol-water binary mixtures. Two water models were used to investigate the model dependence of preferential solvation. The results are compared to recent intermolecular 1H NOESY experiments reported on the same systems. In the case of acetonitrile-water the local mole fraction obtained from simulations agrees quite well with experiments. In the case of ethanol-water there was a qualitative difference, which was observed for both water models. However, when comparing the degree of preferential solvation of the two cosolvents ethanol and acetonitrile with each of the two water models, the trend obtained from the simulations agrees with experimental data.

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2006年第6期|2253-2258|共6页
作者
Dahlberg M; Laaksonen A;
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作者单位

Stockholm Univ, Arrhenius Lab, Div Phys Chem, SE-10691 Stockholm, Sweden;

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正文语种英语
中图分类物理化学（理论化学）、化学物理学;
关键词
WATER-ACETONITRILE MIXTURES; LIQUID-WATER; DIMETHYL-SULFOXIDE; SPATIAL STRUCTURE; NMR-SPECTROSCOPY; SELF-ASSOCIATION; MIXED-SOLVENTS; SIMULATION; RELAXATION; PHASE;

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Preferential solvation of phenol in binary solvent mixtures. A molecular dynamics study

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