Solvation dynamics in dielectric solvents with restricted molecular rotations: Polyethers
| Autor: | Roberto Olender, Abraham Nitzan |
|---|---|
| Rok vydání: | 1995 |
| Předmět: |
Quantitative Biology::Biomolecules
Implicit solvation Solvation General Physics and Astronomy Non-equilibrium thermodynamics Ether Electric charge Ion chemistry.chemical_compound Molecular dynamics Solvation shell chemistry Chemical physics Physical chemistry Physics::Chemical Physics Physical and Theoretical Chemistry |
| Zdroj: | The Journal of Chemical Physics. 102:7180-7196 |
| ISSN: | 1089-7690 0021-9606 |
| DOI: | 10.1063/1.469113 |
| Popis: | Molecular dynamics simulations are used to study solvation and solvation dynamics of a classic charge in a series of ethers of increasing molecular weights, CH3(CH2OCH2)nH with n=1, 2, and 4. Equilibrium structures of the solvated species, ion mobility, linear response solvation functions, and nonequilibrium solvation are studied and compared with the corresponding results for a simple (Stockmayer) fluid. For a typical positive ion, Na+, solvation in these systems is found to belong to the nonlinear response regime; the nonlinear behavior is associated with the specific binding of the cation to the negative oxygen sites. Solvation dynamics in the timescale studied (t |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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