Thermophysical properties of supercritical H-2 from Molecular Dynamics simulations
RAC Bartolomeu and LFM Franco, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 45, 16372-16380 (2020).
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. (C) 2020 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
Return to Publications page