Zhong, Haimin and Lai, Shuhui and Wang, Jinyang and Qiu, Wenda and Luedemann, Hans-Dietrich and Chen, Liuping (2015) Molecular Dynamics Simulation of Transport and Structural Properties of CO2 Using Different Molecular Models. JOURNAL OF CHEMICAL AND ENGINEERING DATA, 60 (8). pp. 2188-2196. ISSN 0021-9568,
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The diffusion coefficients (D-s), viscosities (eta), and structural properties of carbon dioxide (CO2) have been studied using molecular dynamics (MD) simulation. Three fully flexible models (MSM-flex, EPM2-flex, and TraPPE-flex) from the literature are used to model CO2. Present simulations have extended the temperature range from 223 K to 450 K and pressures up to 200 MPa for the first time. Generally, the simulation results show a good agreement with the experimental ones. The overall satisfaction of the EPM2-flex model is found to be the best, with an average absolute relative deviation of 6.83 % for D-s and of 2.87 % for eta, respectively. However, the TraPPE-flex model performs best at low temperatures below 273 K. Meanwhile, the lifetime of CO2 molecules in the first solvation shell (tau(s)) is calculated, and the qualitative correlation between tau(s) and D-s as well as tau(s) and eta is discussed. Finally, the structures of CO2 fluid in different thermodynamic states are investigated by calculating radial distribution functions and using a clustering algorithm.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | SUPERCRITICAL CARBON-DIOXIDE; NEUTRON-DIFFRACTION MEASUREMENTS; COMPRESSED LIQUID DENSITIES; SELF-DIFFUSION COEFFICIENTS; SHEAR VISCOSITY; DENSE FLUIDS; HARD-SPHERE; STATES; SUBSTANCES; DEPENDENCE; |
| Subjects: | 500 Science > 570 Life sciences |
| Divisions: | Biology, Preclinical Medicine > Institut für Biophysik und physikalische Biochemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 25 Jun 2019 11:27 |
| Last Modified: | 25 Jun 2019 11:27 |
| URI: | https://pred.uni-regensburg.de/id/eprint/5108 |
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