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|
| Type |
Poster Presentation |
| Area |
Physical Chemistry |
| Room No. |
Event Hall |
| Time |
4월 20일 (금요일) 11:00~12:30 |
| Code |
PHYS.P-187 |
| Subject |
Exfoliation of multilayer nanoplate in solution state: from stacking pattern dependence to exfoliation pattern sequence |
| Authors |
Inhyuk Jang, Bong June Sung*
Department of Chemistry, Sogang University, Korea
|
| Abstract |
Nanoplates such as graphene stack one another due to a strong van der Waals interaction between them. For example, two layers of graphene are stacked on each other in a Bernal-stacking pattern. We find in our recent simulation study that shear of a moderate shear rate would exfoliate the nanoplate bilayer in a Bernal-stacking pattern readily. In this study, we perform canonical molecular dynamics simulations and steered molecular dynamics simulations for coarse-grained model of nanoplate tri- and multilayers. We investigate two different stacking patterns: Bernal (ABA) and rhombohedral (ABC). Our simulation shows that the free energy minima of these two patterns are slightly different from each other, approximately 0.7KBT, which is 6% of free energy barrier. We also find that the work required to exfoliate nanoplate trilayers is approximately half of that of the nanoplate bilayers. We try to suggest some molecular mechanism for exfoliation of tri- or multilayers of nanoplates in solution in terms of the stacking pattern. |
| E-mail |
sweetlove089@naver.com |
|
121st General Meeting of the KCS