Nonequilibrium Molecular Dynamics Simulations of Coal Ash

S Yu and RZ Chu and X Li and GG Wu and XL Meng, ENERGIES, 14, 11 (2021).

DOI: 10.3390/en14010011

Both molecular dynamics (MD) and nonequilibrium molecular dynamics (NEMD) simulations were performed to simulate coal ashes using the Guillot-Sator model in this work. The structural and transport properties of coal ashes at high temperatures have been obtained. Superheating of coal ash system with anorthite crystal structure initial configuration has been observed for MD simulation which explains the discrepancy between previous MD simulation results and FactSage thermochemical calculations. The fluxing effects of both calcium oxide and sodium oxide have been investigated systematically through MD and NEMD simulations. Moreover, the viscosities of coal ash systems have been computed by two methods: (1) Stokes-Einstein equation; (2) NEMD simulations. Estimations of viscosities for various coal ash systems based on Stokes-Einstein equation exhibit a strong temperature dependence of viscosity, which agrees with previous experimental results. On the other hand, NEMD simulation results that showed a strong shear-thinning feature, failed to reproduce this strong temperature dependence of viscosity, possibly due to the short simulation time. Nevertheless, NEMD simulations not only provide us detailed information about atoms dynamics under shear, but also allow us to model the coal ash system far from equilibrium which cannot be accessed by thermodynamics calculation using software like FactSage.

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