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제110회 대한화학회 학술발표회, 총회 및 기기전시회 Dynamic Heterogeneity of Solvation dynamics in coarse-grained model of room-temperature ionic liquids and all-atom model of acetonitrile : Red-edge effect

2012년 8월 30일 16시 24분 11초
PHYS.P-352 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
10월 17일 (수요일) 16:00~19:00
저자 및
김대건, 정연준, Hyung J. Kim1
서울대학교 화학부, Korea
1Department of Chemistry, Carnegie Mellon University, Korea
We study solvation dynamics of two systems which are a coarse-grained model of room temperature ionic liquids, 1-ethyl-3-methylimidazolium hexafluorophosphate (EMI+PF6-), and all-atom model of acetonitrile with a diatomic solute pair as a probe molecule by performing molecular dynamics simulations. For a diatomic solute pair, two different state of charge distribution are used, a neutral pair (NP) and a ionic pair (IP) with each atom have opposite charge 0.6364e and -0.6364e. We calculate the normalized time-dependent Stokes shift function in a non-equilibrium solvation dynamics simulation, using a concept of isoconfigurational ensemble to explore the effect of structure in solvation dynamics, after Frank-Condon transition from NP to IP and vice versa, especially in case of ΔEif equals to <ΔEif>. ΔEif is defined by difference of total energy of RTIL-solute system, where i and f mean initial and final solute state. We also perform similar simulation in case of red edge condition and to find specific reasons of dynamic heterogeneity of solvation dynamics.