Acta Chimica Sinica ›› 2021, Vol. 79 ›› Issue (4): 530-538.DOI: 10.6023/A20100468 Previous Articles Next Articles
Article
投稿日期:
2020-10-13
发布日期:
2021-02-22
通讯作者:
李蓓
基金资助:
Chang-An Liua,b, Shi-Bo Hongc, Bei Lia,b,*()
Received:
2020-10-13
Published:
2021-02-22
Contact:
Bei Li
About author:
Supported by:
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Chang-An Liu, Shi-Bo Hong, Bei Li. Molecular Dynamics Simulation of the Stability Behavior of Graphene in Glycerol/Urea Solvents in Liquid-Phase Exfoliation[J]. Acta Chimica Sinica, 2021, 79(4): 530-538.
石墨烯尺寸/nm2 | 初始层间距/nm | 溶剂 | 甘油分子数 | 尿素分子数 | 模拟盒子初始尺寸/nm3 |
---|---|---|---|---|---|
2.944×2.996 | 0.6 | 纯甘油 | 1432 | 0 | 6×6×6 |
甘油/尿素(3/1) | 1251 | 417 | |||
甘油/尿素(2/1) | 1142 | 571 | |||
甘油/尿素(1/1) | 935 | 935 | |||
纯甘油 | 1442 | 0 | |||
1.2 | 甘油/尿素(3/1) | 1257 | 419 | ||
甘油/尿素(2/1) | 1154 | 577 | |||
甘油/尿素(1/1) | 939 | 939 |
石墨烯尺寸/nm2 | 初始层间距/nm | 溶剂 | 甘油分子数 | 尿素分子数 | 模拟盒子初始尺寸/nm3 |
---|---|---|---|---|---|
2.944×2.996 | 0.6 | 纯甘油 | 1432 | 0 | 6×6×6 |
甘油/尿素(3/1) | 1251 | 417 | |||
甘油/尿素(2/1) | 1142 | 571 | |||
甘油/尿素(1/1) | 935 | 935 | |||
纯甘油 | 1442 | 0 | |||
1.2 | 甘油/尿素(3/1) | 1257 | 419 | ||
甘油/尿素(2/1) | 1154 | 577 | |||
甘油/尿素(1/1) | 939 | 939 |
石墨烯尺寸/nm2 | 溶剂体系 | 甘油分子数 | 尿素分子数 | 模拟盒子初始尺寸/nm3 |
---|---|---|---|---|
4.912×4.963 | 纯甘油 | 4227 | 0 | 9×9×9 |
甘油/尿素(3/1) | 3471 | 1157 | ||
甘油/尿素(2/1) | 3188 | 1594 | ||
甘油/尿素(1/1) | 2558 | 2558 |
石墨烯尺寸/nm2 | 溶剂体系 | 甘油分子数 | 尿素分子数 | 模拟盒子初始尺寸/nm3 |
---|---|---|---|---|
4.912×4.963 | 纯甘油 | 4227 | 0 | 9×9×9 |
甘油/尿素(3/1) | 3471 | 1157 | ||
甘油/尿素(2/1) | 3188 | 1594 | ||
甘油/尿素(1/1) | 2558 | 2558 |
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