Thermophysical properties of supercritical H2 from molecular dynamics simulations
Rodrigo A.C. Bartolomeu, Luís F.M. Franco
ARTIGO
Inglês
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...
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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
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COORDENAÇÃO DE APERFEIÇOAMENTO DE PESSOAL DE NÍVEL SUPERIOR - CAPES
CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQ
FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESP
2018/02713-8
Fechado
Thermophysical properties of supercritical H2 from molecular dynamics simulations
Rodrigo A.C. Bartolomeu, Luís F.M. Franco
Thermophysical properties of supercritical H2 from molecular dynamics simulations
Rodrigo A.C. Bartolomeu, Luís F.M. Franco
Fontes
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International journal of hydrogen energy (May, 2020) |