纯双中心Lennard-Jones加点偶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 pointdipole fluid
摘要：
本文报道了38种双中心Lennard-Jones加轴点偶极模型流体（2CLJD）在约化偶极动量0 $\le μ^{*2} \le$ 20和约化伸长0 $\le$ L* $\le$ 1.0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%。NpT+测试粒子法用于生成蒸汽压、饱和密度和饱和度。对于最低温度，这些数据是使用从逐渐插入法获得的高度准确的化学势计算的。由Guggenheim方程得到临界温度$T*_c$和密度$ρ*_c$。临界数据$T*_c$和$ρ*_c$以及饱和密度$ρ'*$、$ρ''*$和蒸汽压$p*_σ$的经验关联式被开发为模型参数的全局函数。它们通常在其统计不确定性范围内描述模拟数据。根据这些关联式可以计算出2CLJD流体的临界压力和偏心因子。本研究结果为调整模型参数$μ^{*2}$、$L*$、$σ$和$ε$以适应实际流体的汽液平衡实验数据提供了良好的基础。
英文摘要：
Results of a systematic investigation of the vapour-liquid equilibria of 38 individual two-centre Lennard-Jones plus axial pointdipole model fluids (2CLJD) are reported over a range of reduced dipolar momentum 0 $\le μ^{*2} \le$ 20 and of reduced elongation 0 $\le$ L* $\le$ 1.0. Temperatures investigated are from about 55 % to about 95 % of the critical temperature of each fluid. The NpT+Test Particle Method is used for the generation of vapour pressures, saturated densities, and saturated enthalpies. For the lowest temperatures, these data are calculated with highly accurate chemical potentials obtained from the gradual insertion method. Critical temperatures $T*_c$ and densities $ρ*_c$ are obtained from Guggenheim's equations. Empirical correlations for critical data $T*_c$ and $ρ*_c$ as well as for saturated densities $ρ'*$, $ρ''*$, and vapour pressures $p*_σ$ are developed as global functions of the model parameters. They describe the simulation data generally within their statistical uncertainties. Critical pressures and acentric factors of the 2CLJD fluid can be calculated from these correlations. The present results are a sound basis for adjustments of the model parameters $μ^{*2}$, $L*$, $σ$, and $ε$ to experimental VLE data of real fluids.
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