Equations of State Based on Hybrid Data Sets - A Combined Approach for the Development of Fundamental Equations of State and of Accurate Molecular Models

本项目旨在基于混合数据集（包括分子模拟和实验数据）开发纯流体的基本状态方程（EOS）。此外，将借助EOS对分子模型进行优化。在项目第一阶段，以下流体的实验结果表明，该方法在原则上是可行的：Lennard-Jones （LJ）截断移位流体、LJ流体、氖、氩、氪、氙和环己烷。初步的EOS是完全基于仿真数据开发的。通过实现亥姆霍兹能量的三阶导数，对仿真工具ms2进行了扩展。此外，还展示了利用基于分子模拟数据的EOS对分子模型参数进行拟合来优化分子模型参数的能力。以氙和环己烷为例进行了研究。在项目的第二阶段，将考虑更复杂流体的分子模型参数优化。因此，LJ参数以及极矩、相互作用位点之间的角度或距离将被考虑。将开发基于模拟和实验混合数据的新型EOS，用于几种流体，即氩气、氪气、氙、环己烷、甲醇、甲酸和二氧化碳。

This project aims at the development of fundamental equations of state (EOS) for pure fluids based on hybrid data sets, consisting of data from molecular simulation and experiment. Additionally, molecular models will be optimized with the help of EOS. In the first project phase, it was shown for the following fluids that the approach is in principle feasible: Lennard-Jones (LJ) truncated and shifted fluid, LJ fluid, neon, argon, krypton, xenon and cyclohexane. Entirely based on simulation data, preliminary EOS were developed. The simulation tool ms2 was extended by implementing derivatives of the Helmholtz energy up to the third order. In addition, the power of optimizing molecular model parameters by fitting them to experimental data with the help of an EOS based on molecular simulation data was shown. Exemplarily, xenon and cyclohexane were studied. In the second project phase, the optimization of molecular model parameters will be regarded for more complex fluids. Thereby, the LJ parameters as well as polar moments, angles or distances between interaction sites will be considered. New EOS based on hybrid data both from simulation and experiment will be developed for several fluids, i.e. argon, krypton, xenon, cyclohexane, methanol, formic acid and carbon dioxide.