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학술발표회초록보기

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제109회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Dissociation Ion Pair (DIP) of NaCl: A combined study of ab initio and quantum mechanical molecular dynamic simulations

등록일
2012년 2월 16일 16시 07분 53초
접수번호
1151
발표코드
PHYS.P-471 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
4월 25일 (수요일) 18:00~21:00
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
Manik Kumer Ghosh, 최철호
경북대학교 화학과, Korea
The ion association (or dissociation) process in solution is a crucial factor in the energetics and reaction pathways of a wide variety of systems and have important role in chemical reactions, solvation of ionic crystals into water, functionality of biological systems, solubility of biomolecules in salt buffers, marine chemistry and even functionality of aerosols in atmosphere. The dissociation of NaCl in solution were studied by both ab initio and QM/EFP MD (Quantum Mechanics/Effective Fragment Potential Molecular Dynamics). Quantum mechanical cluster calculations can provide accurate static structures of microsolvated ions, while molecular dynamics describe the dynamic aspects of solvation. In order to fill the gap between the two limiting approaches and to eshtablish an unified view of ion association/dissociation, we intoduce the concept of “Interionic Hydration Structures(HIS)”. In this study, we provided in detail the ion association/dissociation dynamics as well as a microscopic analysis of how the solvation structure changes during the process and we proposed the existance of dissociating ion pair(DIP) during the dissociation process in addition with well-eshtablished contact ion pair (CIP) and solvent separated ion pair (SSIP).

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