CIESC Journal ›› 2022, Vol. 73 ›› Issue (8): 3511-3517.DOI: 10.11949/0438-1157.20220262
• Thermodynamics • Previous Articles Next Articles
Xiaqi YU1(), Ge FENG1, Jinyan ZHAO1, Jiayuan LI1, Shengwei DENG1, Jingnan ZHENG1, Wenwen LI1, Yaqiu WANG1, Lan SHEN1, Xu LIU1, Weiwei XU1, Jianguo WANG1, Shibin WANG1, Zihao YAO1(), Chengli MAO2()
Received:
2022-03-01
Revised:
2022-04-26
Online:
2022-09-06
Published:
2022-08-05
Contact:
Zihao YAO, Chengli MAO
俞夏琪1(), 冯格1, 赵金燕1, 李嘉远1, 邓声威1, 郑靖楠1, 李雯雯1, 王亚秋1, 沈榄1, 刘旭1, 徐威威1, 王建国1, 王式彬1, 姚子豪1(), 毛成立2()
通讯作者:
姚子豪,毛成立
作者简介:
俞夏琪(1997—),女,硕士研究生,yuxq4561@163.com
CLC Number:
Xiaqi YU, Ge FENG, Jinyan ZHAO, Jiayuan LI, Shengwei DENG, Jingnan ZHENG, Wenwen LI, Yaqiu WANG, Lan SHEN, Xu LIU, Weiwei XU, Jianguo WANG, Shibin WANG, Zihao YAO, Chengli MAO. A first-principles study of the interaction between TDI-TMP-T313 and AP[J]. CIESC Journal, 2022, 73(8): 3511-3517.
俞夏琪, 冯格, 赵金燕, 李嘉远, 邓声威, 郑靖楠, 李雯雯, 王亚秋, 沈榄, 刘旭, 徐威威, 王建国, 王式彬, 姚子豪, 毛成立. 基体(TDI-TMP-T313)与氧化剂(AP)相互作用的第一性原理研究[J]. 化工学报, 2022, 73(8): 3511-3517.
物质-AP晶面 | 吸附能/eV | 物质-AP晶面 | 吸附能/eV |
---|---|---|---|
TDI-(001) | -1.47 | TMP- (201) | -1.68 |
TMP-(001) | -1.63 | TDI- (201) | -0.66 |
T313-(001) | -1.43 | T313-(201) | -2.20 |
TDI- (011) | -0.59 | TMP-(210) | -1.08 |
TMP- (011) | -1.32 | TDI-(210) | -0.58 |
T313-(011) | -0.86 | T313-(210) | -0.27 |
Table 1 Adsorption energy of curing agent TDI, crosslinking agent TMP and bonding agent T313 on oxidizer AP
物质-AP晶面 | 吸附能/eV | 物质-AP晶面 | 吸附能/eV |
---|---|---|---|
TDI-(001) | -1.47 | TMP- (201) | -1.68 |
TMP-(001) | -1.63 | TDI- (201) | -0.66 |
T313-(001) | -1.43 | T313-(201) | -2.20 |
TDI- (011) | -0.59 | TMP-(210) | -1.08 |
TMP- (011) | -1.32 | TDI-(210) | -0.58 |
T313-(011) | -0.86 | T313-(210) | -0.27 |
原子 | 数量 | 价态 | 电荷 | 得失电子情况 |
---|---|---|---|---|
B | 1 | 3 | 0.67 | 2.33 |
C | 6 | 4 | 3.89 | 0.11 |
Cl | 32 | 7 | 3.94 | 3.06 |
F | 3 | 7 | 7.81 | -0.81 |
H | 143 | 1 | 0.42 | 0.58 |
N | 33 | 5 | 6.39 | -1.39 |
O | 133 | 6 | 7.02 | -1.02 |
Table 2 Bader charge analysis of T313-AP(201)
原子 | 数量 | 价态 | 电荷 | 得失电子情况 |
---|---|---|---|---|
B | 1 | 3 | 0.67 | 2.33 |
C | 6 | 4 | 3.89 | 0.11 |
Cl | 32 | 7 | 3.94 | 3.06 |
F | 3 | 7 | 7.81 | -0.81 |
H | 143 | 1 | 0.42 | 0.58 |
N | 33 | 5 | 6.39 | -1.39 |
O | 133 | 6 | 7.02 | -1.02 |
原子 | 数量 | 价态 | 电荷 | 得失电子情况 |
---|---|---|---|---|
B | 1 | 3 | 0.67 | 2.33 |
C | 6 | 4 | 3.54 | 0.46 |
F | 3 | 7 | 7.81 | -0.81 |
H | 15 | 1 | 0.79 | 0.21 |
N | 1 | 5 | 6.09 | -1.09 |
O | 3 | 6 | 7.15 | -1.15 |
总体 | 29 | — | — | 1.21 |
Table 3 Bader charge analysis of T313 in T313-AP(201)
原子 | 数量 | 价态 | 电荷 | 得失电子情况 |
---|---|---|---|---|
B | 1 | 3 | 0.67 | 2.33 |
C | 6 | 4 | 3.54 | 0.46 |
F | 3 | 7 | 7.81 | -0.81 |
H | 15 | 1 | 0.79 | 0.21 |
N | 1 | 5 | 6.09 | -1.09 |
O | 3 | 6 | 7.15 | -1.15 |
总体 | 29 | — | — | 1.21 |
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