Diffusion coefficients of supercritical carbon dioxide and its mixtures using molecular dynamic simulations

Molecular dynamics simulation of diffusion coefficients and structural properties of ketones in supercritical CO2 at infinite dilution

“…The LJ potential function expresses the van der Waals energy, which describes the repulsive and attractive interactions between two uncharged molecules or atoms that create temporarily an induced dipole moment occurring by the motion of electrons [29,33]. The Coulomb potential function represents particle interactions due to their permanent dipole moments that attract and repel one another [29,33].…”

“…The Coulomb potential function represents particle interactions due to their permanent dipole moments that attract and repel one another [29,33].…”

“…In recent years, some authors successfully performed classical MD simulation for calculation of organic molecules in SC-CO 2 [21,28,[32][33], taking advantage of the accurate potential functions available in the literature. More than replacing or incrementing measurements, MD is also very desired to unveil and interpret experimental trends observed.…”

Study of Co2 Fluid Density Calculation Model Based on Grayscale Image

“…One key which is to get the mass flow rate of CO2 is to obtain the density of CO2 at measuring point. The empirical formula usually is used to get the physical parameters is usually determined by the formula [4][5][6][7], or by the experimental data [8][9][10][11][12], but it is difficult to keep the same computational accuracy for different phase states of CO2 by using the empirical formula. Hence, it is necessary to study the accuracy of the calculation model of density of CO2 under different temperatures and pressures, and then modified calculation model of density is put forward.…”

“…In order to show the influence rule on physical property parameter for the temperature or pressure, the existing literatures made the curve according to the physical property parameters and the corresponding temperatures or the pressures [2][3][4][5][6][7][8][9][10][11][12]. There is no method to show the influence rule on physical property parameter from both temperature and the pressure at present.…”