We report virial coefficients up to sixth order in density for N₂, O₂, NH₃, and CO₂, covering temperatures from 50 to 1,000 K. The reported values include coefficients and their first three temperature derivatives, for the pure species as well as all of those needed to evaluate full composition dependence of mixtures formed from any or all of these compounds. The values are obtained by calculation of appropriate cluster integrals using Mayer sampling Monte Carlo, with intermolecular interactions described by the Transferable Potential for Phase Equilibria (TraPPE) force field. All coefficients are fit as a function of temperature, yielding a thermodynamic model with analytic dependence on temperature, density, and composition. The coefficients and properties computed from them are compared to experimental data where available.

中文翻译：

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从状态态方程看超临界N2，O2，CO2和NH3混合物的性质

我们报告了N ₂，O ₂，NH ₃和CO _2的密度高达六阶的病毒系数，涵盖从50到1,000 K的温度。报告的值包括纯物种的系数及其前三个温度导数，以及评估由任何或所有这些化合物形成的混合物的完全成分依赖性所需要的所有系数。这些值是通过使用Mayer采样蒙特卡洛计算适当的簇积分而获得的，分子间的相互作用由相平衡的转移势（TraPPE）力场描述。所有系数都适合作为温度的函数，从而产生一个热力学模型，其分析依赖于温度，密度和组成。将由此计算出的系数和特性与可用的实验数据进行比较。