Interfacial structural crossover and hydration thermodynamics of charged C60in water
| Autor: | Morteza M. Waskasi, Dmitry V. Matyushov, Setare Mostajabi Sarhangi, Seyed Majid Hashemianzadeh |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Physics::Biological Physics
Quantitative Biology::Biomolecules education.field_of_study Fullerene 010304 chemical physics Chemistry Population Solvation General Physics and Astronomy Thermodynamics 010402 general chemistry 01 natural sciences 0104 chemical sciences Thermodynamic potential Molecular dynamics Solvation shell 0103 physical sciences Physics::Atomic and Molecular Clusters Structural transition Physics::Chemical Physics Physical and Theoretical Chemistry education |
| Zdroj: | Physical Chemistry Chemical Physics. 20:27069-27081 |
| ISSN: | 1463-9084 1463-9076 |
| DOI: | 10.1039/c8cp05422c |
| Popis: | Classical molecular dynamics simulations of the hydration thermodynamics, structure, and dynamics of water in hydration shells of charged buckminsterfullerenes are presented in this study. Charging of fullerenes leads to a structural transition in the hydration shell, accompanied by creation of a significant population of dangling O-H bonds pointing toward the solute. In contrast to the well accepted structure-function paradigm, this interfacial structural transition causes nearly no effect on either the dynamics of hydration water or on the solvation thermodynamics. Linear response to the solute charge is maintained despite significant structural changes in the hydration shell, and solvation thermodynamic potentials are nearly insensitive to the altering structure. Only solvation heat capacities, which are higher thermodynamic derivatives of the solvation free energy, indicate some sensitivity to the local hydration structure. We have separated the solvation thermodynamic potentials into direct solute-solvent interactions and restructuring of the hydration shell and analyzed the relative contributions of electrostatic and nonpolar interactions to the solvation thermodynamics. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|