Ab initio calculations of thermophysical properties of gaseous and super critical fluids over a wide range of temperature and density

在较宽的温度和密度范围内对气态和超临界流体的热物理性质进行从头计算

• 批准号: 182894921
• 负责人: Dr. Eckard Bich
• 金额: --
• 依托单位: Lehrstuhl für Allgemeine Physikalische Chemie
• 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 2014-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/182894921?language=en
• 关键词: Ab; initio; calculations; thermophysical; properties

Thermophysical properties of scientifically and industrially important fluids are to be calculated with high accuracy in the gaseous and supercritical region on the basis of ab initio potentials. The fluids to be investigated are ethylene oxide, nitrous oxide, hydrogen sulfide and methane. The second to seventh virial coefficients are to be determined using efficient Monte Carlo methods. In addition, the transport properties at low densities are to be calculated utilizing the kinetic theory of gases. The required highly accurate potential functions for the pair interactions are available for methane and hydrogen sulfide. For ethylene oxide and nitrous oxide they are to be computed on the basis of quantum-chemical ab initio methods. The third to seventh virial coefficients are affected by nonadditive many-body interactions, which are to be considered in the form of nonadditive three-body potentials. These potentials have to be calculated for all four substances using ab initio methods. The calculated values of the thermophysical properties should be of very high accuracy which can otherwise only be achieved with the best experimental methods.

科学上和工业上重要的流体的热物理性质需要在从头算势的基础上，在气体和超临界区域进行高精度的计算。要研究的液体是环氧乙烷、氧化亚氮、硫化氢和甲烷。第二个到第七个维里系数要用有效的蒙特卡罗方法来确定。此外，低密度下的输运性质将利用气体动力学理论来计算。对甲烷和硫化氢的相互作用所需的高度精确的势函数是可用的。对于环氧乙烷和一氧化二氮，它们将根据量子化学从头算方法进行计算。第三至第七维里系数受非加性多体相互作用的影响，这将以非加性三体势的形式考虑。必须用从头算的方法来计算这四种物质的势。热物理性质的计算值应具有很高的精度，否则只能用最好的实验方法来实现。