Transport coefficients and dynamic properties of hydrogen sulfide from molecular simulation

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