Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1816204 | Physica B: Condensed Matter | 2006 | 6 Pages |
Abstract
With potential functions including the harmonic intramolecular interaction and Lennard-Jones plus columbic intermolecular interactions, classical dynamic simulations were performed for liquid nitromethane. In the range of pressure from 1atm to 24.3Â GPa and the range of temperature from 300Â to 1300Â K, we carried out constant pressure-temperatre (NPT) and constant volume-temperature (NVT) simulations. The thermodynamic properties of liquid nitromethane under high-pressure and at high-temperature have been investigated. For some thermodynamic functions, such as shock velocity and particle velocity, the classical MD simulation is close to experimental results. But the calculated Hugoniot pressure is too high compared to experimental results and the other simulations with different potentials. Similar to previous works, the computed shock temperature is lower than experiment. The pressure and temperature effects on the structural properties of denser liquid NM have been examined in terms of some characteristic pair radial distribution functions. Careful analysis of the pair correlation functions reveals that the short-range repulsion becomes very important at high density, and the Lennared-Jones potential is not suitable for nitromethane in the high-pressure regime.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Hong Liu, Jijun Zhao, Guangfu Ji, Zizheng Gong, Dongqing Wei,