Transport coefficients and dynamic properties of hydrogen sulfide from molecular simulation. 2005

Carlos Nieto-Draghi, and Allan D Mackie, and Josep Bonet Avalos
Departament d'Enginyeria Química, Escola Tecnica Superior d'Enginyeria Quimica (ETSEQ), Universitat Rovira i Virgili, Avda. dels Països Catalans 26, 43007 Tarragona, Spain.

Molecular-dynamics simulation results on thermodynamic and transport properties of pure H2S under conditions of practical interest are presented. Our data are in very good quantitative agreement with the scarce experimental data and estimates on thermophysical properties of this substance. Our results serve as a test of the validity of the intermolecular potential used in the simulations as well as the consistency of the existing data in the studied range. New simulation data on thermal conductivity at low temperature as well as in supercritical states are also reported. Furthermore, we present a comparative analysis between the local order in the liquid phase of pure hydrogen sulfide and water, due to the molecular analogies between both substances, and its relation with the formation of H=S bonds. Our results indicate that under the same corresponding thermodynamic states, H2S is a much less structured substance, with a first solvation shell with a dodecahedral order instead of the tetrahedral order observed in water.

UI MeSH Term Description Entries

Related Publications

Carlos Nieto-Draghi, and Allan D Mackie, and Josep Bonet Avalos
September 2020, The journal of physical chemistry. B,
Carlos Nieto-Draghi, and Allan D Mackie, and Josep Bonet Avalos
February 2022, The Journal of chemical physics,
Carlos Nieto-Draghi, and Allan D Mackie, and Josep Bonet Avalos
January 2009, The Journal of chemical physics,
Carlos Nieto-Draghi, and Allan D Mackie, and Josep Bonet Avalos
November 2022, Materials (Basel, Switzerland),
Carlos Nieto-Draghi, and Allan D Mackie, and Josep Bonet Avalos
October 1999, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics,
Carlos Nieto-Draghi, and Allan D Mackie, and Josep Bonet Avalos
January 2006, Drug metabolism reviews,
Carlos Nieto-Draghi, and Allan D Mackie, and Josep Bonet Avalos
June 2007, The Journal of chemical physics,
Carlos Nieto-Draghi, and Allan D Mackie, and Josep Bonet Avalos
January 2021, Journal of chemical and engineering data,
Carlos Nieto-Draghi, and Allan D Mackie, and Josep Bonet Avalos
July 2008, The Journal of chemical physics,
Copied contents to your clipboard!