纯双中心Lennard-Jones加点四极流体汽液平衡的综合研究
Comprehensive study of the vapour-liquid equilibria of the pure two-centre Lennard-Jones plus pointquadrupole fluid
摘要：
本文报道了30个双中心Lennard-Jones加点四极模型流体（2CLJQ）在约化四极动量$0 \le Q^{*2} \le 4$和约化伸长$0 \le L^* \le 0.8$范围内的汽液平衡的系统研究结果。所研究的温度为每种流体的临界温度的约55%至约95%。基于分子动力学模拟的$NpT$ +测试粒子方法统一用于生成蒸汽压、饱和密度和饱和水蒸气压。从古根海姆方程获得临界温度$T^*_{\rm c}$和密度$ρ^*_{\rm c}$。临界数据$T^*_{\rm c}$和$ρ^*_{\rm c}$以及饱和密度$ρ'^*$、$ρ''^*$和蒸汽压$p^*_σ$的经验相关性被开发为模型参数的全局函数。在大多数情况下，它们在统计不确定性范围内描述模拟数据。利用该关系式可以计算出2CLJQ流体的临界压力和偏心因子。本模拟为调整模型参数$Q^{*2}$、$L^*$、$σ$和$ε$以适应实际流体的汽液平衡实验数据奠定了良好的基础。
英文摘要：
Results of a systematic investigation of the vapour-liquid equilibria (VLE) of 30 individual two-centre Lennard-Jones plus pointquadrupole model fluids (2CLJQ) are reported over a range of reduced quadrupolar momentum $0 \le Q^{*2} \le 4$ and of reduced elongation $0 \le L^* \le 0.8$. Temperatures investigated are from about 55 % to about 95 % of the critical temperature of each fluid. Uniformly the $NpT$+Test Particle Method based on molecular dynamics simulations is used for the generation of vapour pressures, saturated densities, and saturated enthalpies. Critical temperatures $T^*_{\rm c}$ and densities $ρ^*_{\rm c}$ are obtained from Guggenheim's equations. Empirical correlations for critical data $T^*_{\rm c}$ and $ρ^*_{\rm c}$ as well as for saturated densities $ρ'^*$, $ρ''^*$, and vapour pressures $p^*_σ$ are developed as global functions of the model parameters. In most cases they describe the simulation data within their statistical uncertainties. Critical pressures and acentric factors of the 2CLJQ fluid can be calculated from present correlations. The present simulations are a sound basis for adjustments of the model parameters $Q^{*2}$, $L^*$, $σ$, and $ε$ to experimental VLE data of real fluids.
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