Abstract:An equation proposed by Darken, including the thermodynamic factor and tracer diffusion coefficients of solvent and solute, was adopted to correlate the diffusion coefficients for naphthalene and dimethylnaphthalene isomers in supercritical carbon dioxide and the correlated results were compared with the experimental data. IML equation of state with mixing rules and combining rules containing two adjustable interaction parameters were used for calculation of the thermodynamic factor. By using the interaction p… Show more
“…The experimental mole fraction of naphthalene was defined as follows. [12] b : inter-and extra-polated values by data of Akgerman et al [13] c : interpolated values by data of Higashi et al [2] Figure captions …”
Section: Resultsmentioning
confidence: 99%
“…The Darken equation can be applied to calculate the concentration dependence of diffusion coefficients in supercritical fluid [2].…”
The concentration dependence of diffusion coefficients for naphthalene in supercritical carbon dioxide at 308.2K was measured by a pseudo steady state solid dissolution method. The
“…The experimental mole fraction of naphthalene was defined as follows. [12] b : inter-and extra-polated values by data of Akgerman et al [13] c : interpolated values by data of Higashi et al [2] Figure captions …”
Section: Resultsmentioning
confidence: 99%
“…The Darken equation can be applied to calculate the concentration dependence of diffusion coefficients in supercritical fluid [2].…”
The concentration dependence of diffusion coefficients for naphthalene in supercritical carbon dioxide at 308.2K was measured by a pseudo steady state solid dissolution method. The
“…The calculated result of PVT relationship at 308.2 K and 323.2 K was shown in Figure 2 ( , , , , ) Experimental data [13][14][15][16][17] ( ) simulated by all atom model of naphthalene …”
“…Many data of mutual diffusion coefficients for binary system have been reported in the single phase region. The mutual diffusion coefficients are known to have anomalous concentration dependence in the vicinity of critical point of vapor-liquid equilibria (VLE) and at supercritical conditions [1][2][3][4][5][6][7][8]. Such anomalous behavior may appear by the chemical potential (activity and fugacity) gradient which can be represented by a thermodynamic factor [9][10][11][12].…”
Molecular dynamics (MD) simulation is widely used to calculate transport properties of fluids.In this study, non-equilibrium molecular dynamics (NEMD) simulation was applied to calculate mutual diffusion coefficients from the molecular flux at a given concentration gradient. First, the applicability of spherical molecular model was investigated by calculating self-and tracer diffusion coefficients of methane and n-decane mixture by a equilibrium MD simulation. The simulated self-and tracer diffusion coefficients of both components were in good agreement with literature data except in the case that methane molar fraction was nearly equal to zero. Further, the NEMD simulation was adopted to calculate mutual diffusion coefficients of binary system of methane and n-decane. This binary system exhibits anomalous concentration dependence of mutual diffusion coefficients in the vicinity of critical molar fraction according to the previously reported experimental data. The NEMD simulation well reproduced such concentration dependence of mutual diffusion coefficients.The simulation also gave a fairly good agreement with the calculated results by the Darken equation using tracer diffusion coefficients with a thermodynamic factor.
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