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소개 및 활동/사업
역대 학회상 수상자
대한화학회 창립 75주년
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03월 02일 17시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능
제109회 대한화학회 학술발표회, 총회 및 기기전시회 안내
Recent Developments in the Theory of Diffusion-Influenced Reaction Kinetics
2012년 3월 2일 09시 15분 53초
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금 09시 : 00분
서울대학교 화학부, Korea
Many reaction processes occurring in viscous media and solids are influenced by the diffusive transport rates of reactant molecules. Over the years from early 80’s to present we have developed new and refined theories on the various aspects of the diffusion-influenced reaction kinetics. We laid down the rigorous theoretical framework for the reversible diffusion-influenced reactions and constructed many-particle kernel theory which gave almost exact results for several types of reactions. We derived the most successful theories for the excluded volume effects on the intrapolymer reactions, and for the subdiffusion-assisted reactions occurring in disordered media with energetically disordered trapping sites and spatial constraints. We also reformulated the theory of the diffusion-influenced bimolecular reactions completely by starting with the classical Liouville equation for the reactants and explicit solvent molecules. The structures of reactant and solvent molecules may be arbitrarily complicated with full atomistic details retained, and the sink function describing the reaction event may also be arbitrarily complicated. Nevertheless, we were able to obtain a formally exact expression for the bimolecular reaction rate coefficient, and analyzed general properties of the rate coefficient, such as the long-time behavior and the upper and the lower bounds. The theory thus provided a rigorous and efficient molecular dynamics simulation method for calculating the rates of complex reactions involving proteins and polymers. More recently, we have devised a new method of solution for the Fredholm integral equations of the second kind. The method would be useful when the direct iterative approach leads to a divergent perturbation series solution. By using the method, we obtained an accurate expression of the propagator for diffusive dynamics of a pair of particles interacting via an arbitrary central potential and hydrodynamic interaction. The method has been found to give most accurate rate expressions for the bulk and geminate recombination reactions as well as for the reactions with long-rang reactivity like electron and energy transfer reactions.
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