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

基于混合数据集的状态方程 - 开发基本状态方程和精确分子模型的组合方法

• 批准号: 175415355
• 负责人: Professor Dr.-Ing. Roland Span
• 金额: --
• 依托单位: Lehrstuhl für Thermodynamik
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2010
• 资助国家: 德国
• 起止时间: 2009-12-31 至 2015-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/175415355?language=en
• 关键词: Equations; State; Based; Hybrid; Data

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.

该项目的目标是基于混合数据集（由分子模拟和实验数据组成）开发纯流体的基本状态方程（EOS）。此外，分子模型将在EOS的帮助下进行优化。在第一个项目阶段，它被证明为以下流体，该方法在原则上是可行的：Lennard-Jones（LJ）截断和移位流体，LJ流体，氖，氩，氪，氙和环己烷。在模拟数据的基础上，建立了初步的状态方程。仿真工具ms 2通过实施亥姆霍兹能量的导数扩展到三阶。此外，优化分子模型参数的权力，通过拟合他们的实验数据的帮助下，基于分子模拟数据的状态方程显示。例如，氙和环己烷进行了研究。在第二个项目阶段，分子模型参数的优化将被视为更复杂的流体。因此，将考虑LJ参数以及相互作用位点之间的极矩、角度或距离。新的状态方程的基础上的混合数据从模拟和实验将开发几种流体，即氩气，氪，氙气，环己烷，甲醇，甲酸和二氧化碳。

项目成果

Communication: Fundamental equation of state correlation with hybrid data sets.

• DOI: 10.1063/1.4817203
• 发表时间: 2013-07
• 期刊: The Journal of chemical physics
• 作者: Gábor Rutkai;M. Thol;R. Lustig;R. Span;J. Vrabec

Empirical Fundamental Equation of State for Phosgene Based on Molecular Simulation Data

基于分子模拟数据的光气经验基本状态方程

• DOI: 10.1021/acs.jced.5b00266
• 发表时间: 2015
• 期刊: Journal of Chemical & Engineering Data
• 作者: G. Rutkai;J. Vrabec
• 通讯作者: J. Vrabec

ms2: A molecular simulation tool for thermodynamic properties, new version release

ms2：热力学性质分子模拟工具，新版本发布

• DOI: 10.1016/j.cpc.2014.07.012
• 发表时间: 2014
• 期刊: Comput. Phys. Commun.
• 作者: C. W. Glass;S. Reiser;G. Rutkai;S. Deublein;A. Köster;G. Guevara-Carrion;A. Wafai;M. Horsch;M. Bernreuther;T. Windmann;H. Hasse;J. Vrabec
• 通讯作者: J. Vrabec

Thermodynamic correlation of molecular simulation data

分子模拟数据的热力学关联

• DOI: 10.1080/00268976.2015.1023752
• 发表时间: 2015
• 期刊: Molecular Physics
• 影响因子: 1.7
• 作者: R. Lustig;G. Rutkai;J. Vrabec
• 通讯作者: J. Vrabec

Equation of State for the Lennard-Jones Truncated and Shifted Model Fluid

Lennard-Jones 截断且平移模型流体的状态方程

• DOI: 10.1007/s10765-014-1764-4
• 发表时间: 2015
• 期刊: International Journal of Thermophysics
• 影响因子: 2.2
• 作者: M. Thol;G. Rutkai;R. Span;J. Vrabec;R. Lustig
• 通讯作者: R. Lustig