High Pressure NMR Study of the Molecular Dynamics of Liquid Methylfluoride and Deutero‐Methylfluoride

Computer simulation of trifluoromethane properties with ab initio force field

“…In Table 4, we present the comparison of the calculated self-diffusion coefficients with experiments. 49 We see the results are generally in good agreement with the experiments. At lower temperatures and higher densities, the calculated D values are higher than the experimental values.…”

Diffusion in simple fluids

“…Previous analyses of diffusion in the halomethanes [13][14][15][16][17] and other simple liquids [18] have established that, in contrast to methane, they do not conform to (1). The usual explanation is that provided by Chandler's 'rough hard sphere' model, which attributes a reduction in diffusion to the dissipation of velocity correlations by inelastic effects like translation-rotation coupling.…”

“…When experimental data are fitted to equation (16) to obtain best fit values of A and tr for each isothermal data set, the values of A which result show a strong temperature dependence [13][14][15][16][17][18]. Hence the temperature dependence is stronger than can be accounted for by the x/T dependence of Dns and the temperature dependence of o-.…”

“…We then analyse computer simulation data for the square-well [9] and Lennard-Jones [10,12] model and conclude that the cohesive part of the inter molecular potential plays a significant role in reducing diffusion. When that effect is accounted for it becomes possible to represent the experimentally measured diffusion coefficients of the halomethanes, the simplest class of fluids for which precise and extensive data are available [13][14][15][16][17], using two fitted parameters, the Lennard-Jones size and well depth, to characterise the molecules.…”

A new correlation on predicting self- and mutual-diffusion coefficient of Lennard–Jones chain fluid

“…Self-diffusion coefficients as a function of temperature and pressure for fluoroform. Solid lines refer to the results of the new equation; dashed lines refer to the results of Yu-Gao's LJC equation [12]; dashdotted lines refer to the results of Ruckenstein-Liu's RLJ equation [11]; symbols refer to the experimental value [30]: , 208 K; ᭹, 250 K; , 291 K; , 353 K; , 433 K.…”