Comparison of molecular models used in molecular dynamics simulation for tracer diffusion coefficients of naphthalene and dimethylnaphthalene isomers in supercritical carbon dioxide

Abstract

NVT ensemble molecular dynamics simulation was performed to calculate the tracer diffusion coefficients of naphthalene and dimethylnaphthalene isomers in supercritical carbon dioxide.

Molecular dynamics simulation of diffusion coefficients and structural properties of some alkylbenzenes in supercritical carbon dioxide at infinite dilution

“…[17][18][19][20] In recent years, some researches on prediction of diffusion coefficients of organic molecules in scCO 2 using MD simulations have been reported. Yoshio Iwai et al [21][22][23][24] used MD simulation with L-J potential functions to calculate diffusion coefficients of naphthalene, 2-naphthol, dimethylnaphthalene isomers, and some other aromatic compounds in scCO 2 at infinite dilution. Zhou et al 25 performed the MD simulation to predict infinite dilute diffusion coefficients of some organics in scCO 2 .…”

Modeling Solvation in Supercritical CO2

“…Methods based on acontinuum representation of the solvent, [37] empirical modelsa nd theoretical approaches using equations of state, based on experiments and/or simulations, have been developed to provide the diffusion coefficients and the solubilities of molecules in supercritical fluids [38][39][40][41][42][43][44][45] as well as solvatochromic shifts. [46] Simplified interaction models based on Lennard-Jones potentials have been applied to study the solubility in scCO 2 of molecules such as paraffins, higher alcohols, [47] high-boiling com-pounds, [48] polycyclica romatic hydrocarbons, [49][50][51][52] other organic compounds [53] and explosives, [54,55] as well as the solvation structure arounds mall polar solutes, [56] diffusion [57] and electronic spectralline shifts. [58] Due to the importance of phenomena such as the local density augmentation and the reorientational dynamics of the solute in understanding the solvation properties of the supercritical medium, the necessity for ad etailed molecular description of the system led MD simulations toward the use of atomistic force fields.…”

Calculation of diffusion coefficient for supercritical carbon dioxide and carbon dioxide+naphthalene system by molecular dynamics simulation using EPM2 model

“…The parameters for other models were referred from literatures [4,6,7]. The parameters of solute used in the present study are listed in Table 2.…”

“…More accurate models for complicated compounds are necessary to represent the diffusion coefficients of solute in supercritical fluid. In a previous work [4], the tracer diffusion coefficients of naphthalene and dimethylnaphthalene isomers in supercritical carbon dioxide were calculated by the MD simulation and the influence of molecular models on diffusion coefficients was discussed. The simulations by the united atom model and those by the all atom model for naphthalene and dimethylnaphthalene isomers are carried out and the calculated results of diffusion coefficients show good agreement with the experimental data.…”