Transport, thermodynamic, and structural properties of fluid ammonia using a new intermolecular potential: The inversion method and molecular dynamics…

Publication year: 2011 Source: Chemical Physics, Available online 24 September 2011 Mohsen Abbaspour A new pair-potential energy function of ammonia has been determined via the inversion of reduced viscosity collision integrals and fitted to obtain a Hartree-Fock dispersion (HFD)-like potential form. The pair-potential reproduces the second virial coefficient, viscosity, thermal conductivity, and self-diffusion coefficient of ammonia in a good accordance with experimental data over wide ranges of temperatures

Publication year: 2011 Source: Chemical Physics, Available online 24 September 2011 Mohsen Abbaspour A new pair-potential energy function of ammonia has been determined via the inversion of reduced viscosity collision integrals and fitted to obtain a Hartree-Fock dispersion (HFD)-like potential form. The pair-potential reproduces the second virial coefficient, viscosity, thermal conductivity, and self-diffusion coefficient of ammonia in a good accordance with experimental data over wide ranges of temperatures

See original article:
Transport, thermodynamic, and structural properties of fluid ammonia using a new intermolecular potential: The inversion method and molecular dynamics…

Related posts:

  1. Ribonucleotide reductase inhibition by p-alkoxyphenols studied by molecular docking and molecular dynamics simulations
  2. Potential and limitations of methods for temperature uniformity mapping in high pressure thermal processing
  3. Structural and second order nonlinear optical properties of donor-acceptor structure L- valinium succinate: A spectroscopic approach
  4. On the efficiency and predictability of strain energy for the evaluation of liquefaction potential: A numerical study
  5. Potential use of lactic acid bacteria for reduction of allergenicity and for longer conservation of fermented foods
  6. Mapping areas of potential slope failures in cohesive soils using a shadow-casting algorithm – A case study from SW Sweden
  7. Theoretical investigation on the photophysical properties of low-band-gap copolymers for photovoltaic devices
  8. Molecular Signatures of End-stage Heart Failure
  9. New Molecular Targets in Mantle Cell lymphoma.
  10. Electronic structure and thermal decomposition of 5-methyltetrazole studied by UV photoelectron spectroscopy and theoretical calculations