Understanding the phase separation of N2/H2O and CO2/H2O binary systems through reactive force fields-based molecular dynamics simulations
Understanding the phase separation of N2/H2O and CO2/H2O binary systems through reactive force fields-based molecular dynamics simulations
复制标题
通过基于反作用力场的分子动力学模拟了解 N2/H2O 和 CO2/H2O 二元系统的相分离
DOI：
10.1063/1.5066585
复制
发表时间：
2018-12
影响因子：
3.2
通讯作者：
Yang Mingli
中科院分区：
文献类型：
--
作者：
Lv Li;Zhang Li;Yang Mingli
Phase separation has a considerable effect on the detonation performances of explosives, but its mechanism has seldom been studied in terms of the interatomic interaction through molecular modeling. The binary mixtures of molecular N2, CO2, and H2O, which are the key components of detonation products of common explosives, with high density and at high temperature were investigated by using the reactive force fields-based molecular dynamics simulations. The mixing and demixing behaviors of N2/H2O and CO2/H2O systems were compared to distinguish the driven forces of phase separation. The N2/H2O mixtures with high density exhibit a remarkable phase separation at low temperature, while the CO2/H2O mixtures are mixing in a wide range of density and temperature. Similar changes in the repulsive van der Waals energy were found for all the studied systems. However, the corresponding changes in the attractive Coulomb energy are quite different for the mixing and demixing systems. Moreover, the polarization effect ...
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DOI：
10.1063/1.2431171
发表时间：
2006-09
期刊：
The Journal of chemical physics
影响因子：
--
作者：
A. Maiti;R. Gee;S. Bastea;L. Fried
通讯作者：
A. Maiti;R. Gee;S. Bastea;L. Fried
影响因子：
4.4
作者：
Plasienka, Dusan;Martonak, Roman
通讯作者：
Martonak, Roman
影响因子：
3.2
作者：
V. Dubois;N. Desbiens;J. Clérouin
通讯作者：
V. Dubois;N. Desbiens;J. Clérouin
影响因子：
1.7
作者：
M. Schoen;C. Hoheisel
通讯作者：
M. Schoen;C. Hoheisel
影响因子：
4.1
作者：
PLIMPTON, S
通讯作者：
PLIMPTON, S