ISSN Online: 2377-424X
ISBN Print: 978-1-56700-474-8
ISBN Online: 978-1-56700-473-1
International Heat Transfer Conference 16
AN IMPROVED MOLECULAR DYNAMICS ALGORITHM TO STUDY THERMODIFFUSION IN BINARY HYDROCARBON MIXTURES
Abstrakt
In multicomponent liquid mixtures, diffusion flow of chemical species can be induced by temperature gradients, which leads to a separation of the constituent components. This cross effect between temperature and concentration is known as thermodiffusion or Ludwig − Soret effect. The performance of Boundary Driven Non-Equilibrium Molecular Dynamics (BD-NEMD) along with the enhanced heat exchange (eHEX) algorithm was studied by assessing thermodiffusion process in n-pentane/n-decane (nC5-nC10) binary mixtures. The eHEX algorithm consists of an extended version of the HEX algorithm with improved energy conservation property. In addition to this, the transferable potentials for phase equilibria−united atom (TraPPE-UA) force field was employed in all molecular dynamics (MD) simulations to precisely model the molecular interactions in the fluid. The Soret coefficients of n-pentane/n-decane (nC5-nC10) mixture for three different compositions (at 300.15 K and 0.1 MPa) were calculated and compared with the experimental data and other MD results available in the literature. Results of our newly employed MD algorithm showed a great agreement with experimental data and a better accuracy compared to other MD procedures.