| 학회 |
한국화학공학회 |
| 학술대회 |
2020년 가을 (10/14 ~ 10/16, e-컨퍼런스) |
| 권호 |
26권 1호, p.541 |
| 발표분야 |
열역학분자모사 |
| 제목 |
Chain Length Dependent Structural Properties of Alkylated Graphene Oxides. |
| 초록 |
Graphene oxides(GOs) and their derivatives were widely studied but their chemical composition or structure were not completely known yet. The relation between nano-scale chemical structure and bulk property was examined by molecular simulations combining two different methods. Realistic modelling of GO and alkylated graphene oxide(AGO) were abled considering formation energy of oxidation groups and adsorption process of alkyl amines using grand canonical monte carlo (GCMC) simulation. Molecular dynamics simulation was also conducted on layered AGOs with chemical formula decided from the modelling to analyze the alkyl chain length effects on AGO properties. The structural properties showed transition point according to chain length which also observed by experiments which could give guide to control material property of AGOs. |
| 저자 |
이민환, 이원보
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| 소속 |
서울대 |
| 키워드 |
분자모델링 및 전산모사 |
| E-Mail |
|
| 원문파일 |
초록 보기 |
