Prediction of the transport properties of gaseous alkane mixtures using the kinetic theory of molecular gases

利用分子气体动力学理论预测气态烷烃混合物的输运特性

• 批准号: 289745381
• 负责人: Dr. Robert Hellmann
• 金额: --
• 依托单位: Professur für Thermodynamik
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2016
• 资助国家: 德国
• 起止时间: 2015-12-31 至 2018-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/289745381?language=en
• 关键词: Prediction; transport; properties; gaseous; alkane

The transport properties of gaseous alkane mixtures shall be calculated using the kinetic theory of molecular gases. For propane-methane mixtures, highly accurate pair-potential models are to be used, which shall be developed using quantum-chemical ab initio methods. For a number of further mixtures of linear alkanes, the molecules are to be represented using rigid Lennard-Jones chains. The parameters of this very simple potential model are to be fitted to experimental data for the viscosities of the pure alkanes. Then, the mixture viscosities shall be computed. This new approach should be superior to the traditional approaches for predicting viscosities of dilute gas mixtures.In a parallel project proposal, binary diffusion coefficients of propane-methane and carbon dioxide-methane mixtures are to be investigated experimentally and by means of molecular dynamics simulations. In the present project proposal, simplified potential models that are more suitable for molecular dynamics simulations than the complicated ab initio potentials are to be developed. The diffusion coefficients determined experimentally and using molecular dynamics are to be compared to the ones obtained from the kinetic theory of gases.

气态烷烃混合物的输运特性应使用分子气体的动力学理论计算。对于丙烷-甲烷混合物，应使用高度精确的对势模型，该模型应使用量子化学从头算方法开发。对于许多其他直链烷烃的混合物，分子将使用刚性Lennard-Jones链表示。这个非常简单的势模型的参数将被拟合到纯烷烃的粘度的实验数据。然后计算混合物粘度。这种新的方法应该是上级的传统方法预测的粘度稀释气体mixtes.In一个平行的项目proposal，丙烷-甲烷和二氧化碳-甲烷混合物的二元扩散系数进行了研究实验和分子动力学模拟。在本项目提案中，将开发比复杂的从头算势更适合于分子动力学模拟的简化势模型。实验和使用分子动力学确定的扩散系数将与从气体动力学理论获得的扩散系数进行比较。

项目成果

Cross Second Virial Coefficients and Dilute Gas Transport Properties of the (CH4 + C3H8) and (CO2 + C3H8) Systems from Accurate Intermolecular Potential Energy Surfaces

• DOI: 10.1021/acs.jced.7b00886
• 发表时间: 2016-11
• 期刊: Journal of Chemical & Engineering Data
• 作者: R. Hellmann

Intermolecular potential energy surface and thermophysical properties of propane.

• DOI: 10.1063/1.4978412
• 发表时间: 2017-03
• 期刊: The Journal of chemical physics
• 作者: R. Hellmann

Cross second virial coefficients and dilute gas transport properties of the systems (CH4 + C2H6) and (N2 + C2H6) from accurate intermolecular potential energy surfaces

从精确的分子间势能面交叉第二维里系数和系统 (CH4 C2H6) 和 (N2 C2H6) 的稀气体传输特性

• DOI: 10.1016/j.jct.2019.03.002
• 发表时间: 2019
• 期刊: The Journal of Chemical Thermodynamics
• 作者: R. Hellmann

Self-diffusion coefficient and viscosity of methane and carbon dioxide via molecular dynamics simulations based on new ab initio-derived force fields

• DOI: 10.1016/j.fluid.2018.10.011
• 发表时间: 2019-02-15
• 期刊: FLUID PHASE EQUILIBRIA
• 影响因子: 2.6
• 作者: Higgoda, Ubaya A.;Hellmann, Robert;Froeba, Andreas P.
• 通讯作者: Froeba, Andreas P.

Reference Values for the Second Virial Coefficient and Three Dilute Gas Transport Properties of Ethane from a State-of-the-Art Intermolecular Potential Energy Surface

• DOI: 10.1021/acs.jced.7b01069
• 发表时间: 2018-02-01
• 期刊: JOURNAL OF CHEMICAL AND ENGINEERING DATA
• 作者: Hellmann, Robert