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Theory and computer simulations of e...

Milischuk, Anatoli A.

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Theory and computer simulations of equilibrium polar solvation with applications to intramolecular electron transfer.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Theory and computer simulations of equilibrium polar solvation with applications to intramolecular electron transfer./
作者:	Milischuk, Anatoli A.
面頁冊數:	216 p.
附註:	Source: Dissertation Abstracts International, Volume: 66-11, Section: B, page: 5997.
Contained By:	Dissertation Abstracts International66-11B.
標題:	Chemistry, Physical. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3194944
ISBN:	9780542399503

Theory and computer simulations of equilibrium polar solvation with applications to intramolecular electron transfer.
Milischuk, Anatoli A.

Theory and computer simulations of equilibrium polar solvation with applications to intramolecular electron transfer. - 216 p.

Source: Dissertation Abstracts International, Volume: 66-11, Section: B, page: 5997.

Thesis (Ph.D.)--Arizona State University, 2005.

Polar solvents make a ubiquitous media for many chemical reactions. Solute-solvent electrostatic interactions in polar liquids play an important role in characterizing the equilibrium thermodynamics of polar solvation. In this dissertation we investigate various aspects of the solute-solvent electrostatic interactions in polar liquids.

ISBN: 9780542399503Subjects--Topical Terms:

560527
Chemistry, Physical.

Theory and computer simulations of equilibrium polar solvation with applications to intramolecular electron transfer.
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245 1 0 $a Theory and computer simulations of equilibrium polar solvation with applications to intramolecular electron transfer.
300 $a 216 p.
500 $a Source: Dissertation Abstracts International, Volume: 66-11, Section: B, page: 5997.
502 $a Thesis (Ph.D.)--Arizona State University, 2005.
520 $a Polar solvents make a ubiquitous media for many chemical reactions. Solute-solvent electrostatic interactions in polar liquids play an important role in characterizing the equilibrium thermodynamics of polar solvation. In this dissertation we investigate various aspects of the solute-solvent electrostatic interactions in polar liquids.
520 $a Simulations of dipolar solvation in model dipolar solvent in Chapter 2 demonstrate that solvation saturation of the chemical potential of solvation, mu p → Const, at high solvent polarities does exist for solid dipolar solvents, but does not exist for liquid dipolar solvents when the linear solvent response holds. The latter disagrees with the prediction of the dielectric continuum model. Solvation saturation occurs due to nonlinear solvation. Nonlinear solvation is a result of dewetting of the solute surface by solvent. Density and orientation reorganization in highly polar solvent contributes equally to mup. The simulations give strong support to the Q-model of nonlinear solvation.
520 $a Results of computer simulations of dipole solvation in model dipolar-quadrupolar solvent in Chapter 3 are in disagreement with predictions of dielectric continuum. Dielectric continuum predicts a decrease in -mup when the solvent dielectric constant decreases with solvent quadrupole at any solvent dipole. In Monte Carlo simulation -mup increases with solvent, quadrupole moment at any solvent dipole moment.
520 $a Chapter 4 tests a new theory of equilibrium polar solvation in polar dipolar solvents developed by Matyushov on intramolecular electron transfer reaction. The solvent reorganization energy is calculated using the dipolar polarization response function of the bulk TIP3P water from molecular dynamics simulations and the solute electric field. Theoretical solvent reorganization energy reproduces the computer experiment of Ungar et al. Calculated reorganization entropy is about 20 times higher than the continuum value.
520 $a Chapter 5 presents a microscopic theory of equilibrium solvation in polar quadrupolar solvents (zero dipole moment). The quadrupolar response functions from molecular dynamics simulations or the formulated perturbation theory together with the solute electric field gradient yield the free energy of solvation. Theory is applied to electron transfer reaction in the cleft-shaped donor-acceptor complex dissolved in benzene. The calculated rates compare well with the experiment.
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