Second Virial Coefficients for N2···H2 and NH···NH
Marcos D. S. Alves, Maikel Y. Ballester
TL;DR
This paper calculates thermodynamic properties of gas mixtures using intermolecular potentials, focusing on nitrogen and ammonia interactions.
Contribution
A first-order correction to the ideal gas law is introduced using second virial coefficients derived from a many-body expansion potential.
Findings
Second virial coefficients for H2···N2 agree with previous literature data.
Computed values for NH···NH follow expected trends for similar systems.
Thermodynamic properties were calculated for temperatures between 30–2000 K.
Abstract
Thermodynamic properties of real gases can be accurately described using realistic intermolecular potential energy surfaces. In this work, a first-order correction to the ideal gas equation of state is introduced through the computation of the classical second virial coefficient, B(T), derived from the configurational partition function, which explicitly depends on the intermolecular interaction potential. As a case study, the double many-body expansion (DMBE) potential energy surface for the ground electronic state of the N2H2 system was employed to derive pairwise interaction potentials for H2···N2 and NH···NH. These potentials were used to numerically evaluate the canonical partition function. Second virial coefficients, compressibility factors, and constant-volume heat capacities were computed in the temperature range 30–2000 K. The calculated B(T) values for H2···N2 are in good…
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Taxonomy
TopicsHigh-pressure geophysics and materials · Phase Equilibria and Thermodynamics · Gas Dynamics and Kinetic Theory