By F. Hirata
ISBN-10: 1402015623
ISBN-13: 9781402015625
Molecular thought of Solvation provides the new development within the statistical mechanics of molecular beverages utilized to the main fascinating difficulties in chemistry this day, together with chemical reactions, conformational balance of biomolecules, ion hydration, and electrode-solution interface. The continuum version of "solvation" has performed a dominant position in describing chemical tactics in answer over the past century. This e-book discards and replaces it thoroughly with molecular concept taking right account of chemical specificity of solvent. the most equipment hired here's the reference-interaction-site-model (RISM) idea, that's mixed with different instruments in theoretical chemistry and physics: the ab initio and density sensible theories in quantum chemistry, the generalized Langevin concept, and the molecular simulation options. This e-book may be of profit to graduate scholars and commercial scientists who're suffering to discover a greater approach of accounting and/or predicting "solvation" houses.
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Additional info for Molecular Theory of Solvation
Sample text
It is interesting to see from such a view point how the water-water correlation function is modified around a hydrophobic solute. 17, plotted are such correlation functions for methane as the solute. The first peak of the O-H correlation increases around the hydrophobic solute indicating that the hydrogen-bond is strengthened. On the other hand the first peak of the O-O correlation function shift inward indicating that the water density is increased around the solute. The observation implies that the water structure is in fact increased.
Rossky, J. Chem. , 77, 1452 (1982). [8] H. Sato and F. Hirata, J. Chem. ,111, 8545 (1999). [9] A. Kovalenko and F. Hirata, Chem. Phys. , 349, 496 (2001). [10] F. Hirata, P. Redfern, and R. M. Levy, Int. J. Quantum Chem: Quantum Bio. , 15, 179 (1988). [11] B. Roux, H. A. Yu, and M. Karplus, J. Phys. , 94, 4683 (1990). [12] F. Hirata and R. M. Levy, Chem. Phys.
The theory qualitatively reproduces the phase diagrams. Remarkable is a good fit for their vapor branches. The predicted critical temperature of water, Tc = 600 K, is quite close to the simulation result of 587 K. 27 g/cm3 following from the simulations. 3 at room temperature. This discrepancy for the liquid branch of water originates from the well-known drawback of the HNC approximation underestimating the molecular core repulsion, and the strong directionality of the hydrogen bonding which is underestimated by a local closure not including multi-site correlations.
Molecular Theory of Solvation by F. Hirata
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