Thermophysical properties of supercritical H2 from Molecular Dynamics simulations |
| |
| Affiliation: | 1. School of Engineering and the Built Environment, Edinburgh Napier University, Edinburgh, EH10 5DT, UK;2. Jinan University, China;3. Chinese Academy of Geological Sciences, Beijing, 100037, China;1. Texas A&M University at Qatar, Chemical Engineering Program, Education City, PO Box 23874, Doha, Qatar;2. National Center for Scientific Research “Demokritos”, Institute of Nanoscience and Nanotechnology, Molecular Thermodynamics and Modelling of Materials Laboratory, GR – 153 10 Aghia Paraskevi Attikis, Greece;3. National Technical University of Athens, School of Chemical Engineering, Heroon Polytechniou Street 9, Zografou Campus, GR - 15780 Athens, Greece;4. University of Campinas, School of Chemical Engineering, Av. Albert Einstein, 500, CEP: 13083-852, Campinas, SP, Brazil |
| |
| Abstract: | The ability to predict thermophysical properties of molecular hydrogen with high accuracy, especially at high pressures, is crucial to design and to operate processes involving compressed hydrogen. Molecular simulations comprise an adequate tool to investigate both thermodynamic and transport properties of different molecular systems using a single potential energy surface model. Such a potential is called a force field. Here we propose a new single-site force field for pure hydrogen using a Mie potential to describe the intermolecular interactions. The proposed force field yields better predictions of thermodynamic properties when compared to other available force fields that use Lennard-Jones interaction potential. The new force field is also able to predict transport properties with reasonable accuracy. |
| |
| Keywords: | Molecular dynamics simulations Thermophysical properties Hydrogen |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
