Phase behavior of the Stockmayer fluid via molecular dynamics simulation
Phase behavior of the Stockmayer fluid via molecular dynamics simulation
复制标题
DOI：
10.1103/physreve.75.061503
复制
发表时间：
2007-06-01
影响因子：
2.4
通讯作者：
Hentschke, Reinhard
中科院分区：
文献类型：
--
作者：
Bartke, Joerg;Hentschke, Reinhard
采用分子动力学模拟和平均场格子模型研究了Stockmayer流体的气-各向同性液-液两相行为。我们得到的Stockmayer流体的共存曲线在很宽的范围内的偶极子强度，温度和密度，包括从各向同性液体的铁电液体的过渡。在我们的模拟中，我们没有观察到消失的各向同性气体各向同性液体共存在高偶极强度相反，早期的研究结果基于蒙特卡罗技术。尽管可逆偶极链的形成强烈地影响临界点的位置，但它并不导致临界点的消失。这些结果得到了平均场晶格模型，产生良好的定性，并在部分定量，与我们的模拟协议。此外，我们还研究了不同极化率下的气液两相行为。
The gas-isotropic liquid-nematic liquid phase behavior of the Stockmayer fluid is studied using molecular dynamics simulation together with a mean field lattice model. We obtain coexistence curves of the Stockmayer fluid over a wide range of dipole strengths, temperatures, and densities, including the transition from the isotropic liquid to the ferroelectric liquid. In our simulations we do not observe the disappearance of the isotropic gas-isotropic liquid coexistence at high dipole strength contrary to earlier findings based on Monte Carlo techniques. Even though the formation of reversible dipole chains strongly affects the location of the critical point, it does not lead to its disappearance. These results are supported by a mean field lattice model which yields good qualitative, and in parts quantitative, agreement with our simulations. In addition, we also investigate the gas-isotropic liquid phase behavior for different polarizabilities.