Thermal conductivity of carbon dioxide from non-equilibrium molecular dynamics: a systematic study of several common force fields

Thuat T Trinh; Thijs J H Vlugt; Signe Kjelstrup

doi:10.1063/1.4896965

Thermal conductivity of carbon dioxide from non-equilibrium molecular dynamics: a systematic study of several common force fields

J Chem Phys. 2014 Oct 7;141(13):134504. doi: 10.1063/1.4896965.

Authors

Thuat T Trinh¹, Thijs J H Vlugt², Signe Kjelstrup¹

Affiliations

¹ Department of Chemistry, Norwegian University of Science and Technology, Trondheim, Norway.
² Department of Process and Energy, Delft University of Technology, Delft, Netherlands.

PMID: 25296818
DOI: 10.1063/1.4896965

Abstract

We report a systematic investigation of the thermal conductivity of various three-site models of carbon dioxide (CO2) using nonequilibrium molecular dynamics in the temperature range 300-1000 K and for pressures up to 200 MPa. A direct comparison with experimental data is made. Three popular CO2 force fields (MSM, EPM2, and TraPPE) and two flexible models (based on EPM2) were investigated. All rigid force fields accurately predict the equation of state for carbon dioxide for the given range of variables. They can also reproduce the thermal conductivity of CO2 at room temperature and predict a decrease of the thermal conductivity with increasing temperature. At high temperatures, the rigid models underestimate the thermal conductivity.