A free energy perturbation study of solvation in hydrazine and carbon tetrachloride
| Autor: | B. G. Rao, U. C. Singh |
|---|---|
| Rok vydání: | 1991 |
| Předmět: |
Implicit solvation
Hydrazine Solvation General Chemistry Biochemistry Catalysis Gibbs free energy Free energy perturbation chemistry.chemical_compound symbols.namesake Molecular dynamics Colloid and Surface Chemistry Solvation shell chemistry Tetrachloride symbols Physical chemistry Physics::Chemical Physics |
| Zdroj: | Journal of the American Chemical Society. 113:4381-4389 |
| ISSN: | 1520-5126 0002-7863 |
| DOI: | 10.1021/ja00012a002 |
| Popis: | A free energy perturbation study of solvation in hydrazine and carbon tetrachloride is carried out to examine the process of solvation of different solutes in these two solvents. For this purpose, models of liquid hydrazine and liquid carbon tetrachloride were generated by molecular dynamics simulations. The structure of liquid hydrazine obtained from the molecular dynamics simulation is discussed in detail. Differences in the free energies of solvation of different solutes belonging to different classes of ions and molecules have been determined |
| Databáze: | OpenAIRE |
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