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Theory of Diffusion-Influenced Bimolecular Reactions

등록일
2006년 3월 22일 15시 46분 44초
접수번호
1256
발표코드
금10I1분념 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
금 11시 : 45분
발표형식
분과기념
발표분야
물리화학 - 물리1. Current Trends in Modern computational chemistry
저자 및
공동저자
이상엽
서울대학교 화학과,
A rigorous theoretical framework for diffusion-influenced reaction kinetics is presented. Starting from the classical Liouville equation governing the evolution of the phase-space probability density function of all particles in the reaction system, a system of hierarchical kinetic equations for the nonequilibrium reduced distribution functions of reactant molecules is derived. In the low reactant concentration limit, a time-correlation function expression is obtained which provides an efficient computer simulation method for calculating the time-dependent rate coefficient. As an application, the rates of dismutation of the superoxide anion radical catalyzed by Cu/Zn superoxide dismutases are evaluated. For the cases with higher reactant concentrations, many-particle kernel theories are derived which provide very accurate estimates of the many-particle effects on the reaction kinetics.

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