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제118회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Study on Molecular Dynamics (MD) Simulations for Long Alkyl Chain Aromatic Compounds by using Ion Mobility Mass Spectrometry

2016년 8월 25일 11시 47분 55초
ANAL2.O-5 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
금 09시 : 12분
분석화학 - Oral Presentation of Young Analytical Chemists Ⅱ
저자 및
임동완, 김성환*
경북대학교 화학과, Korea
Travelling Wave Ion Mobility Spectrometry Mass-Mass Spectrometry (TWIMS-MS) is technique used to study shape and conformation of small molecules and proteins in gaseous ions. Furthermore, the analysis for Polycyclic Aromatic Hydrocarbons (PAHs) compounds in Crude oil is still one of important modern research issues. Especially, a detailed structural characterization of the involved PAHs compounds with alkyl chains is one of the remaining challenges in petroleomics. Our previous study (Ahmed, A. et al., Anal.Chem. 86, 3300-3306, 2014) has already shown the advantage of combining two well established MS techniques with theoretical Collisional Cross Section (tCCS) calculations to increase the amount of information gained as well as to determine the molecular structures of aromatic compounds. However, the result of previous study was limited to determine non-alkylated or short alkyl chains aromatic compounds. In this study, we employed temperature dependent molecular dynamic (MD) simulation to improve the CCS calculation accuracy, especially for long alkyl chain containing aromatic compounds. The Molecular Dynamic Simulation results of all the compounds correlates better with experimental results at high temperatures.