Limiting Binary Diffusivities of Aniline, Styrene, and Mesitylene in Supercritical Carbon Dioxide

González, Luis Méndez; Suárez-Iglesias, Octavio; Bueno, Julio L.; Pizarro, and Consuelo; Medina, Ignacio

doi:10.1021/je7000254

Cited by 20 publications

(6 citation statements)

References 45 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Besides, diffusion coefficient could also be predicated by several empirical equations, [14][15][16] while the specific molecular parameters are needed and it is not easy to achieve it, so the application of this way is limited. At present, computer simulation has already become one of the most important methods for obtaining diffusion coefficients of fluids.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

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

Wang

Zhong

Feng

et al. 2014

The Journal of Chemical Physics

View full text Add to dashboard Cite

The binary infinite dilute diffusion coefficients, D₁₂(∞), of some alkylbenzenes (Ph-C(n), from Ph-H to Ph-C12) from 313 K to 333 K at 15 MPa in supercritical carbon dioxide (scCO2) have been studied by molecular dynamics (MD) simulation. The MD values agree well with the experimental ones, which indicate MD simulation technique is a powerful way to predict and obtain diffusion coefficients of solutes in supercritical fluids. Besides, the local structures of Ph-C(n)/CO2 fluids are further investigated by calculating radial distribution functions and coordination numbers. It qualitatively convinces that the first solvation shell of Ph-C(n) in scCO2 is significantly influenced by the structure of Ph-C(n) solute. Meanwhile, the mean end-to-end distance, the mean radius of gyration and dihedral angle distribution are calculated to gain an insight into the structural properties of Ph-C(n) in scCO2. The abnormal trends of radial distribution functions and coordination numbers can be reasonably explained in term of molecular flexibility. Moreover, the computed results of dihedral angle clarify that flexibility of long-chain Ph-C(n) is the result of internal rotation of C-C single bond (σ(c-c)) in alkyl chain. It is interesting that compared with n-alkane, because of the existence of benzene ring, the flexibility of alkyl chain in Ph-C(n) with same carbon atom number is significantly reduced, as a result, the carbon chain dependence of diffusion behaviors for long-chain n-alkane (n ≥ 5) and long-chain Ph-C(n) (n ≥ 4) in scCO2 are different.

show abstract

Section: Introductionmentioning

confidence: 99%

“…Zhou et al 25 performed the MD simulation to predict infinite dilute diffusion coefficients of some organics in scCO 2 . Zabala et al 26 computed diffusion coefficients in CO 2 /n-alkane (nC 10 , nC 16 , nC 22 , nC 28 , nC 44 ) binary liquid mixtures by MD simulation.…”

Section: Introductionmentioning

confidence: 99%

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

Wang

Zhong

Feng

et al. 2014

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…The diffusion coefficient at high pressures is very important for estimating the separation rate and designing separation processes. However, it is very difficult and expensive to determine diffusion data experimentally because of the rigorous experimental conditions required. − The Taylor dispersion method was applied to determinate diffusion coefficients of various organic compounds in supercritical carbon dioxide (scCO 2 ) and which were correlated with molecular parameters and viscosity of fluids by several empirical equations. − At present, computer simulation has already become one of the most important methods for obtaining diffusion coefficients of fluids. − Moreover, such simulations can provide detailed and valuable characteristic pictures of molecular structure at the atomic level. − …”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation of Diffusion and Structure of Some n-Alkanes in near Critical and Supercritical Carbon Dioxide at Infinite Dilution

et al. 2013

View full text Add to dashboard Cite

The diffusion coefficients of n-alkanes (from CH4 to C14H30) in near critical and supercritical carbon dioxide at infinite dilution have been studied by molecular dynamics simulation. The simulation results agree well with experiment, which suggests that the simulation method is a powerful tool to obtain diffusion coefficients of solutes in fluids at high pressures. The local structures of such fluids are further investigated by calculating radial distribution functions and coordination numbers. Meanwhile, the dihedral, end-to-end distance and radius of gyration, which are calculated to characterize the flexibility of n-alkanes, are used to reasonably explain the abnormal trends on radial distribution functions and coordination numbers. Moreover, it is found that the flexibility effects on diffusion in pure n-alkanes and infinitely dilute n-alkane/CO2 system are different. The differences in MD simulation results of molecular diffusion in such systems could be qualitatively explained by the flexibility.

show abstract

“…Knowledge of properties like solubility or diffusion coefficient in supercritical carbon dioxide is essential for evaluating the feasibility of supercritical separation processes and for establishing optimum conditions of operation. The data available on diffusivity are limited, but recent research has increased the database for binary diffusion coefficients and has made it possible to explore their influence on solute diffusivities. − Furthermore, good predictive and correlation methods for diffusion coefficients in supercritical carbon dioxide are desirable.…”

Section: Introductionmentioning

confidence: 99%

Binary Diffusion Coefficients of 2-Ethyltoluene, 3-Ethyltoluene, and 4-Ethyltoluene in Supercritical Carbon Dioxide

et al. 2009

Self Cite

View full text Add to dashboard Cite

The binary diffusion coefficients of 2-ethyltoluene, 3-ethyltoluene, and 4-ethyltoluene in supercritical carbon dioxide were determined in a pressure range of (15.0 to 35.0) MPa at temperatures of (313, 323, and 333) K by means of the Taylor-Aris dispersion technique. The influence of pressure, temperature, density, and viscosity on the binary diffusion coefficients was examined, and some general trends were established. The experimental results were compared with the values estimated by several semiempirical equations based on the Stokes-Einstein formula and on the Rough-Hard-Sphere model.

show abstract

Limiting Binary Diffusivities of Aniline, Styrene, and Mesitylene in Supercritical Carbon Dioxide

Abstract: Measurements of binary diffusion coefficients of aniline, styrene, and mesitylene have been carried out by means of the Taylor-Aris chromatographic method. The diffusivities of mesitylene are consistent with those of Sua ´rez et al.

Cited by 20 publications

References 45 publications

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

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

Molecular Dynamics Simulation of Diffusion and Structure of Some n-Alkanes in near Critical and Supercritical Carbon Dioxide at Infinite Dilution

Binary Diffusion Coefficients of 2-Ethyltoluene, 3-Ethyltoluene, and 4-Ethyltoluene in Supercritical Carbon Dioxide

Contact Info

Product

Resources

About