Print Email Facebook Twitter Thermal conductivity of carbon dioxide from non-equilibrium molecular dynamics: A systematic study of several common force fields Title Thermal conductivity of carbon dioxide from non-equilibrium molecular dynamics: A systematic study of several common force fields Author Trinh, T.T. Vlugt, T.J.H. Kjelstrup, S.H. Faculty Mechanical, Maritime and Materials Engineering Department Process and Energy Date 2014-10-03 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. To reference this document use: http://resolver.tudelft.nl/uuid:d309bb9e-d384-4433-a160-4f36f2637aa0 DOI https://doi.org/10.1063/1.4896965 Publisher American Institute of Physics ISSN 0021-9606 Source https://doi.org/10.1063/1.4896965 Source Journal of Chemical Physics, 141, 2014 Part of collection Institutional Repository Document type journal article Rights © 2014 Author(s)Creative Commons - CC BY Files PDF 309308.pdf 1.57 MB Close viewer /islandora/object/uuid:d309bb9e-d384-4433-a160-4f36f2637aa0/datastream/OBJ/view