- 必威体育下载

姓名
邮箱
手机号码
标题
留言内容
验证码

Abstract

Molecular dynamics(MD) simulation is used to study the promotion mechanism of store hydrogen via the hydrate formation. The stable structures and the microcosmic properties of pure H2 hydrate, H2+tetrahydrofuran (THF) hydrate, H2+tetra-n-butylammonium bromide (TBAB) and H2+tetraisoamylammonium bromide (TiAAB) semiclathrate hydrates are investigated systematically. The stabilization energy, EGH, between guest and cavity is calculated. It is shown that the large cavity of hydrate plays a main role of stabilizing hydrate. THF in large cavity can promote the stabilization of hydrogen hydrate and reduce the pressure of formation hydrogen hydrate, which are the same as the experimental results. Compared with the EGH between guest and large cavity, the results are in the order of increase as TiAAB,TBAB,THF,H2. It is concluded that the stability of semiclathrate hydrate is better than the structure Ⅱ hydrate, and H2+TiAAB semiclathrate hydrate is stablest. MD simulation provides helpful information for future TiAAB semiclathrate as a new promoter of forming hydrate and a new hydrogen storage material.

Keywords:

Authors and contacts

References

[1]
[2]
[3]
[4]
[5]
[6]
[7]
[8]
[9]
[10]
[11]
[12]
[13]
[14]
[15]
[16]
[17]
[18]
[19]
[20]
[21]
[22]
[23]
[24]
[25]
[26]
[27]
[28]
[29]
[30]
[31]
[32]
[33]
[34]
[35]
[36]
[37]
[38]
[39]
[40]
[41]
[42]
[43]
[44]
[45]
[46]
[47]
[48]
[49]
[50]
[51]
[52]
[53]
[54]
[55]
[56]
[57]
[58]
[59]
[60]
[61]
[62]
[63]
[64]
[65]
[66]
[67]
[68]
[69]
[70]
[71]
[72]
[73]
[74]
[75]
[76]
[77]
[78]
[79]
[80]
[81]
[82]
[83]
[84]
[85]
[86]
[87]
[88]
[89]
[90]
[91]

Cited By

[1]
[2]
[3]
[4]
[5]
[6]
[7]
[8]
[9]
[10]
[11]
[12]
[13]
[14]
[15]
[16]
[17]
[18]
[19]
[20]
[21]
[22]
[23]
[24]
[25]
[26]
[27]
[28]
[29]
[30]
[31]
[32]
[33]
[34]
[35]
[36]
[37]
[38]
[39]
[40]
[41]
[42]
[43]
[44]
[45]
[46]
[47]
[48]
[49]
[50]
[51]
[52]
[53]
[54]
[55]
[56]
[57]
[58]
[59]
[60]
[61]
[62]
[63]
[64]
[65]
[66]
[67]
[68]
[69]
[70]
[71]
[72]
[73]
[74]
[75]
[76]
[77]
[78]
[79]
[80]
[81]
[82]
[83]
[84]
[85]
[86]
[87]
[88]
[89]
[90]
[91]

[1]	Qin Meng-Fei, Wang Ying-Min, Zhang Hong-Yu, Sun Ji-Zhong.Molecular dynamics simulation of dynamic migration of $\boldsymbol {\langle 100\rangle} $ interstitial dislocation loops under (010) surfaces of pure W and W containing helium impurity. Acta Physica Sinica, 2023, 72(24): 245204.doi:10.7498/aps.72.20230651
[2]	Liu Xiu-Cheng, Yang Zhi, Guo Hao, Chen Ying, Luo Xiang-Long, Chen Jian-Yong.Molecular dynamics simulation of thermal conductivity of diamond/epoxy resin composites. Acta Physica Sinica, 2023, 72(16): 168102.doi:10.7498/aps.72.20222270
[3]	Xin Yong, Bao Hong-Wei, Sun Zhi-Peng, Zhang Ji-Bin, Liu Shi-Chao, Guo Zi-Xuan, Wang Hao-Yu, Ma Fei, Li Yuan-Ming.Effects of Th doping on mechanical properties of U_1–_xTh_xO₂: An atomistic simulation. Acta Physica Sinica, 2021, 70(12): 122801.doi:10.7498/aps.70.20202239
[4]	Yuan Li-Hua, Gong Ji-Jun, Wang Dao-Bin, Zhang Cai-Rong, Zhang Mei-Ling, Su Jun-Yan, Kang Long.Hydrogen storage capacity of alkali metal atoms decorated porous graphene. Acta Physica Sinica, 2020, 69(6): 068802.doi:10.7498/aps.69.20190694
[5]	Wei Zhao-Zhao, Ma Xiao, Ke Chang-Bo, Zhang Xin-Ping.Molecular dynamics simulation of migration behavior of FCC-BCC atomic terrace-step phase boundary in iron-based alloy. Acta Physica Sinica, 2020, 69(13): 136102.doi:10.7498/aps.69.20191903
[6]	Yin Yue-Hong, Xu Hong-Ping.Theoretical study on the hydrogen storage properties of (MgO)₄under external electric field. Acta Physica Sinica, 2019, 68(16): 163601.doi:10.7498/aps.68.20190544
[7]	Zhou Xiao-Feng, Fang Hao-Yu, Tang Chun-Mei.Hydrogen storage capacity of expanded sandwich structure graphene-2Li-graphene. Acta Physica Sinica, 2019, 68(5): 053601.doi:10.7498/aps.68.20181497
[8]	Qi Peng-Tang, Chen Hong-Shan.Hydrogen storage properties of Li-decorated C24 clusters. Acta Physica Sinica, 2015, 64(23): 238102.doi:10.7498/aps.64.238102
[9]	Yin Yue-Hong, Chen Hong-Shan, Song Yan.The electric field effect on the hydrogen storage of (MgO)12 by ab intio calculations. Acta Physica Sinica, 2015, 64(19): 193601.doi:10.7498/aps.64.193601
[10]	Zhang Yun-An, Tao Jun-Yong, Chen Xun, Liu Bin.Influence of water on the tensile properties of amorphous silica：a reactive molecular dynamics simulation. Acta Physica Sinica, 2013, 62(24): 246801.doi:10.7498/aps.62.246801
[11]	Dong Lei, Wang Wei-Guo.Molecular dynamics simulation on the struatural stability of [0 1 1] tilt incoherent 3 gain boundaries in pure copper. Acta Physica Sinica, 2013, 62(15): 156102.doi:10.7498/aps.62.156102
[12]	Li Lin, Wang Xuan, Sun Wei-Feng, Lei Qing-Quan.Molecular dynamics simulation of polyethylene/silver-nanoparticle composites. Acta Physica Sinica, 2013, 62(10): 106201.doi:10.7498/aps.62.106201
[13]	Sun Wei-Feng, Wang Xuan.Molecular dynamics simulation study of polyimide/copper-nanoparticle composites. Acta Physica Sinica, 2013, 62(18): 186202.doi:10.7498/aps.62.186202
[14]	Shen Chao, Hu Ya-Ting, Zhou Shuo, Ma Xiao-Lan, Li Hua.The grand canonical Monte Carlo simulation of hydrogen physisorption on single-walled carbon nanotubes at the low and normal temperatures. Acta Physica Sinica, 2013, 62(3): 038801.doi:10.7498/aps.62.038801
[15]	Yan Ke-Feng, Li Xiao-Sen, Chen Zhao-Yang, Xu Chun-Gang.Molecular dynamics simulation of CO2 separation from integrated gasification combined cycle syngas via the hydrate formation. Acta Physica Sinica, 2010, 59(6): 4313-4321.doi:10.7498/aps.59.4313
[16]	Yan Ke-Feng, Li Xiao-Sen, Chen Zhao-Yang, Li Gang, Tang Liang-Guang, Fan Shuan-Shi.Molecular dynamics simulation of methane hydrate dissociation by thermal stimulation. Acta Physica Sinica, 2007, 56(8): 4994-5002.doi:10.7498/aps.56.4994
[17]	Yan Ke-Feng, Li Xiao-Sen, Chen Zhao-Yang, Li Gang, Li Zhi-Bao.Molecular dynamics simulation of methane hydrate dissociation by thermal stimulation in conjunction with chemical injection method. Acta Physica Sinica, 2007, 56(11): 6727-6735.doi:10.7498/aps.56.6727
[18]	Yang Hong, Chen Min.A molecular dynamics simulation of thermodynamic properties of undercooled liquid Ni2TiAl alloy. Acta Physica Sinica, 2006, 55(5): 2418-2421.doi:10.7498/aps.55.2418
[19]	He Lan, Shen Yun-Wen, K. L. Yung, Xu Yan.A new molecular model for main-chain liquid crystalline polymers based on molecular dynamics simulations. Acta Physica Sinica, 2006, 55(9): 4407-4413.doi:10.7498/aps.55.4407
[20]	Zheng Hong, Wang Shao-Qing, Cheng Hui-Ming.Effect of micropore on hydrogen adsorption of single walled carbon nanotubes. Acta Physica Sinica, 2005, 54(10): 4852-4856.doi:10.7498/aps.54.4852

Catalog

Vol. 60, Issue 12 - 2011-06-20

Metrics

Abstract views:8553
PDF Downloads:825
Cited By:0

Search

Article

留言板

Abstract

Authors and contacts

References

Cited By

Catalog

Metrics

Authors

Referees

About Journal

About

Search

Article

留言板

Abstract

Authors and contacts

References

Cited By

Catalog

Metrics

Publishing process

Authors

Referees

About Journal

About