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Continuous Medium Theory for Nonequilibrium Solvation: New Formulations and an Overview of Theories and Applications

✍ Scribed by Xiang-Yuan Li; Ke-Xiang Fu

Publisher
John Wiley and Sons
Year
2006
Weight
8 KB
Volume
37
Category
Article
ISSN
0931-7597

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πŸ“œ SIMILAR VOLUMES

Continuous medium theory for nonequilibr
Continuous medium theory for nonequilibrium solvation: I. How to correctly evaluate solvation free energy of nonequilibrium
✍ Xiang-Yuan Li; Ke-Xiang Fu πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 127 KB

Considering the influences of electrostatic potential Phi upon the change of solute charge distribution deltarho and rho upon the change deltaPhi at the same time, a more reasonable integral formula of dG = (1/2) integral (V) (rhodeltaPhi + Phideltarho)dV is used to calculate the change of the elect

Continuous medium theory for nonequilibr
Continuous medium theory for nonequilibrium solvation: III. Solvation shift by monopole approximation and multipole expansion in spherical cavity
✍ Quan Zhu; Ke-Xiang Fu; Xiang-Yuan Li; Zhen Gong; Jian-Yi Ma πŸ“‚ Article πŸ“… 2005 πŸ› John Wiley and Sons 🌐 English βš– 161 KB

## Abstract According to the classical electrodynamics, a new and reasonable method about electrostatic energy decomposition of the solute‐solvent system has been proposed in this work by introducing the concept of spring energy. This decomposition in equilibrium solvation gives the clear comprehen

Continuous medium theory for nonequilibr
Continuous medium theory for nonequilibrium solvation: II. Interaction energy between solute charge and reaction field and single-sphere model for spectral shift
✍ Xiang-Yuan Li; Ke-Xiang Fu; Quan Zhu; Min-Hua Shan πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 114 KB

On the basis of continuous medium theory, a model for evaluation of spectral shifts in solution has been developed in this work. The interaction energy between solute dipole and reaction field and the self-energy of the reaction field have been formulated through derivations. Applying the interactio

Continuous medium theory for nonequilibr
Continuous medium theory for nonequilibrium solvation: IV. Solvent reorganization energy of electron transfer based on conductor-like screening model
✍ Ke-Xiang Fu; Quan Zhu; Xiang-Yuan Li; Zhen Gong; Jian-Yi Ma; Rong-Xing He πŸ“‚ Article πŸ“… 2005 πŸ› John Wiley and Sons 🌐 English βš– 150 KB

## Abstract In this work the authors present some evidences of defects in the popular continuous medium theories for nonequilibrium solvation. Particular attention has been paid to the incorrect reversible work approach. After convincing reasoning, the nonequilibrium free energy has been formulated