Thermodynamic properties including the phase behavior of all mixtures containing hydrogen, the main air components nitrogen, oxygen, and argon, as well as water are of particular interest for the upcoming postcarbon age. Molecular modeling and simulation, the PC-SAFT equation of state, and sophisticated empirical equations of state are employed to study the mixture behavior of these five substances. For this purpose, a new force field for hydrogen is developed. All relevant subsystems, that is, binary, ternary, and quaternary mixtures, are considered. The quality of the results is assessed by comparing to available experimental literature data, showing an excellent agreement in many cases. Molecular simulation, which is the most versatile approach in general, also provides the best overall agreement. Consequently, this contribution aims at an improved availability of thermodynamic data that are required for the hydrogen age.

中文翻译：

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氢时代的分子模型：氢，氮，氧，氩和水

对于即将到来的后碳时代，热力学特性（包括所有包含氢，主要空气成分氮，氧和氩以及水的混合物的相行为）尤为重要。分子建模和仿真，状态方程PC-SAFT和状态的复杂经验方程用于研究这五种物质的混合行为。为此，开发了用于氢的新力场。考虑所有相关的子系统，即二元，三元和四元混合物。通过与可用的实验文献数据进行比较来评估结果的质量，在许多情况下显示出极好的一致性。通常，分子模拟是最通用的方法，它也提供了最佳的总体一致性。所以，