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학술발표회초록보기

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  • 09월 08일 17시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제116회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Application Research of Molecular Dynamics with Periodic Boundary Conditions for Long Alkyl Chain Aromatic Compounds by using CCS values and Ion Mobility

등록일
2015년 8월 27일 13시 59분 42초
접수번호
2020
발표코드
ANAL1.O-20 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
목 10시 : 16분
발표형식
구두발표
발표분야
분석화학 - Oral Presentation of Young Analytical Chemists I
저자 및
공동저자
임동완, AHMED ARIF, 이슬기다운, 김성환*
경북대학교 화학과, Korea
Detailed structural characterization of compounds comprising crude oil is one of the important research topics in Petroleomics. Our previous study (Ahmed, A. et al., Anal.Chem. 86, 3300-3306, 2014) has shown the advantage of combining ion mobility mass spectrometry (IM-MS), ultrahigh-resolution mass spectrometry and theoretical collisional cross-section (CCS) calculations to increase the amount of information gained as well as to determine the molecular structures of aromatic compounds in crude oils. However, the result of previous study was limited to determine non-alkylated or short-chain alkyl aromatic compounds. In this research, we demonstrate that molecular dynamics (MD) simulation with Periodic Boundary Conditions (PBC) is a useful tool to investigate mutual relation between the theoretical CCS values from computational chemistry and experimental CCS values from ion mobility, especially for long-chain alkyl aromatic compounds in crude oil.

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