Lattice constants of pure methane and carbon dioxide hydrates at low temperatures. Implementing quantum corrections to classical molecular dynamics studies. Academic Article uri icon

abstract

  • We introduce a simple correction to the calculation of the lattice constants of fully occupied structure sI methane or carbon dioxide pure hydrates that are obtained from classical molecular dynamics simulations using the TIP4PQ/2005 water force field. The obtained corrected lattice constants are subsequently used in order to obtain isobaric thermal expansion coefficients of the pure gas hydrates that exhibit a trend that is significantly closer to the experimental behavior than previously reported classical molecular dynamics studies.

published proceedings

  • J Chem Phys

author list (cited authors)

  • Costandy, J., Michalis, V. K., Tsimpanogiannis, I. N., Stubos, A. K., & Economou, I. G.

citation count

  • 18

complete list of authors

  • Costandy, Joseph||Michalis, Vasileios K||Tsimpanogiannis, Ioannis N||Stubos, Athanassios K||Economou, Ioannis G

publication date

  • March 2016