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Temperature and Polarizability Effec...

Waskasi, Morteza M.

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Temperature and Polarizability Effects on Electron Transfer in Biology and Artificial Photosynthesis.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Temperature and Polarizability Effects on Electron Transfer in Biology and Artificial Photosynthesis./
作者:	Waskasi, Morteza M.
出版者:	Ann Arbor : ProQuest Dissertations & Theses, : 2019,
面頁冊數:	321 p.
附註:	Source: Dissertations Abstracts International, Volume: 81-04, Section: B.
Contained By:	Dissertations Abstracts International81-04B.
標題:	Molecular chemistry. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=13896489
ISBN:	9781085655163

Temperature and Polarizability Effects on Electron Transfer in Biology and Artificial Photosynthesis.
Waskasi, Morteza M.

Temperature and Polarizability Effects on Electron Transfer in Biology and Artificial Photosynthesis. - Ann Arbor : ProQuest Dissertations & Theses, 2019 - 321 p.

Source: Dissertations Abstracts International, Volume: 81-04, Section: B.

Thesis (Ph.D.)--Arizona State University, 2019.

This item must not be sold to any third party vendors.

This study aims to address the deficiencies of the Marcus model of electron transfer (ET) and then provide modifications to the model. A confirmation of the inverted energy gap law, which is the cleanest verification so far, is presented for donor-acceptor complexes. In addition to the macroscopic properties of the solvent, the physical properties of the solvent are incorporated in the model via the microscopic solvation model. For the molecules studied in this dissertation, the rate constant first increases with cooling, in contrast to the prediction of the Arrhenius law, and then decreases at lower temperatures. Additionally, the polarizability of solute, which was not considered in the original Marcus theory, is included by the Q-model of ET. Through accounting for the polarizability of the reactants, the Q-model offers an important design principle for achieving high performance solar energy conversion materials. By means of the analytical Q-model of ET, it is shown that including molecular polarizability of C60 affects the reorganization energy and the activation barrier of ET reaction.The theory and Electrochemistry of Ferredoxin and Cytochrome c are also investigated. By providing a new formulation for reaction reorganization energy, a long-standing disconnect between the results of atomistic simulations and cyclic voltametery experiments is resolved. The significant role of polarizability of enzymes in reducing the activation energy of ET is discussed. The binding/unbinding of waters to the active site of Ferredoxin leads to non-Gaussian statistics of energy gap and result in a smaller activation energy of ET.Furthermore, the dielectric constant of water at the interface of neutral and charged C60 is studied. The dielectric constant is found to be in the range of 10 to 22 which is remarkably smaller compared to bulk water( 80). Moreover, the interfacial structural crossover and hydration thermodynamic of charged C60 in water is studied. Increasing the charge of the C60 molecule result in a dramatic structural transition in the hydration shell, which lead to increase in the population of dangling O-H bonds at the interface.

ISBN: 9781085655163Subjects--Topical Terms:

1071612
Molecular chemistry.

Temperature and Polarizability Effects on Electron Transfer in Biology and Artificial Photosynthesis.
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