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

Thuat T. Trinh | Zendy; Thijs J. H. Vlugt | Zendy; Signe Kjelstrup | Zendy

Open Access

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

Author(s) -

Thuat T. Trinh,

Thijs J. H. Vlugt,

Signe Kjelstrup

Publication year - 2014

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.4896965

Subject(s) - thermal conductivity , carbon dioxide , conductivity , non equilibrium thermodynamics , materials science , molecular dynamics , thermal , thermodynamics , atmospheric temperature range , force field (fiction) , range (aeronautics) , chemistry , physics , computational chemistry , composite material , organic chemistry , quantum mechanics

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

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