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

The Journal of Supercritical Fluids - Tập 107 - Trang 630-638 - 2016
Raquel V. Vaz1, José R.B. Gomes1, Carlos M. Silva1
1CICECO-Aveiro Institute of Materials, Department of Chemistry, University of Aveiro, Aveiro, 3810-193, Portugal

Tài liệu tham khảo

Brunner, 2010, Applications of supercritical fluids, Annu. Rev. Chem. Biomol. Eng., 1, 321, 10.1146/annurev-chembioeng-073009-101311 de Melo, 2014, Supercritical fluid extraction of vegetable matrices: applications, trends and future perspectives of a convincing green technology, J. Supercrit. Fluids, 92, 115, 10.1016/j.supflu.2014.04.007 de Melo, 2014, Extraction and purification of triterpenoids using supercritical fluids: from lab to exploitation, Mini-Revi. Org. Chem., 11, 362, 10.2174/1570193X113106660002 Oliveira, 2011, Review of kinetic models for supercritical fluid extraction, Chem. Eng. Res. Des., 89, 1104, 10.1016/j.cherd.2010.10.025 Wankat, 1994 Taylor, 1993 Kong, 2013, Binary diffusion coefficients of platinum(II) acetylacetonate in supercritical carbon dioxide, J. Chem. Eng. Data, 58, 2919, 10.1021/je400313n Filho, 2002, Infinite dilution diffusion coefficients of linalool and benzene in supercritical carbon dioxide, J. Chem. Eng. Data, 47, 1351, 10.1021/je020004e Liong, 1991, Diffusion in supercritical fluids, J. Supercrit. Fluids, 4, 91, 10.1016/0896-8446(91)90037-7 Kong, 2004, Chromatographic impulse response technique with curve fitting to measure binary diffusion coefficients and retention factors using polymer-coated capillary columns, J. Chromatogr. A, 1035, 177, 10.1016/j.chroma.2004.02.067 Funazukuri, 2006, Binary diffusion coefficients in supercritical fluids: Recent progress in measurements and correlations for binary diffusion coefficients, J. Supercrit. Fluids, 38, 201, 10.1016/j.supflu.2006.02.016 Millat, 1996 Liu, 1997, New equations for tracer diffusion coefficients of solutes in supercritical and liquid solvents based on the Lennard–Jones fluid model, Ind. Eng. Chem. Res., 36, 246, 10.1021/ie9602318 Silva, 2008, Modelling of transport properties of hard sphere fluids and related systems, and its applications, 383 Magalhães, 2010, Revisiting the Liu–Silva–Macedo model for tracer diffusion coefficients of supercritical, liquid, and gaseous systems, Ind. Eng. Chem. Res., 49, 7697, 10.1021/ie1009475 Magalhães, 2011, New models for tracer diffusion coefficients of hard sphere and real systems: Application to gases, liquids and supercritical fluids, J. Supercrit. Fluids, 55, 898, 10.1016/j.supflu.2010.09.031 Lito, 2013, Universal model for accurate calculation of tracer diffusion coefficients in gas, liquid and supercritical systems, J. Chromatogr. A, 1290, 1, 10.1016/j.chroma.2013.03.049 Vaz, 2013, Improved hydrodynamic equations for the accurate prediction of diffusivities in supercritical carbon dioxide, Fluid Phase Equilibr., 360, 401, 10.1016/j.fluid.2013.09.052 Vaz, 2014, Prediction of binary diffusion coefficients in supercritical CO2 with improved behavior near the critical point, J. Supercrit. Fluids, 91, 24, 10.1016/j.supflu.2014.03.011 Iwai, 1997, Molecular dynamics simulation of diffusion coefficients of naphthalene and 2-naphthol in supercritical carbon dioxide, Fluid Phase Equilibr., 127, 251, 10.1016/S0378-3812(96)03139-1 Wang, 2014, Molecular dynamics simulation of diffusion coefficients and structural properties of some alkylbenzenes in supercritical carbon dioxide at infinite dilution, J. Chem. Phys., 140, 104501, 10.1063/1.4867274 Funazukuri, 2004, Impulse response techniques to measure binary diffusion coefficients under supercritical conditions, J. Chromatogr. A, 1037, 411, 10.1016/j.chroma.2004.03.043 Vaz, 2014, Improved Stokes–Einstein based models for diffusivities in supercritical CO2, J. Taiwan Inst. Chem. Eng., 45, 1280, 10.1016/j.jtice.2013.12.005 Magalhães, 2013, Accurate hydrodynamic models for the prediction of tracer diffusivities in supercritical carbon dioxide, J. Supercrit. Fluids, 83, 15, 10.1016/j.supflu.2013.08.001 He, 1998, Tracer diffusion coefficients of solutes in supercritical solvents, Fluid Phase Equilibr., 142, 281, 10.1016/S0378-3812(97)00184-2 Catchpole, 1994, Measurement and correlation of binary diffusion coefficients in near critical fluids, Ind. Eng. Chem. Res., 33, 1828, 10.1021/ie00031a024 Xu, 2009, Microscopic structure and interaction analysis for supercritical carbon dioxide–ethanol mixtures: a Monte Carlo Simulation Study, J. Phys. Chem. B, 113, 4781, 10.1021/jp810193b Feng, 2013, Molecular dynamics simulation of diffusion and structure of some n-alkanes in near critical and supercritical carbon dioxide at infinite dilution, J. Phys. Chem. B, 117, 12525, 10.1021/jp401824d Leach, 2001 Fermeglia, 1999, Equation-of-state parameters for pure polymers by molecular dynamics simulations, AIChE J., 45, 2619, 10.1002/aic.690451218 Batista, 2014, Prediction of ionic liquids properties through molecular dynamics simulations, Curr. Phys. Chem., 4, 151, 10.2174/1877946803666131213231602 Higashi, 2010, Calculation of diffusion coefficient for supercritical carbon dioxide and carbon dioxide+naphthalene system by molecular dynamics simulation using EPM2 model, Mol. Simul., 36, 772, 10.1080/08927021003752846 Yoo, 2012, Diffusion coefficients of supercritical carbon dioxide and its mixtures using molecular dynamic simulations, Korean J. Chem. Eng., 29, 935, 10.1007/s11814-011-0248-5 Harris, 1995, Carbon dioxide's liquid–vapor coexistence curve and critical properties as predicted by a simple molecular model, J. Phys. Chem., 99, 12021, 10.1021/j100031a034 Parris, 2010, WC1E 7JE Vorholz, 2000, Vapor+liquid equilibrium of water, carbon dioxide, and the binary system, water+carbon dioxide, from molecular simulation, Fluid Phase Equilibr., 170, 203, 10.1016/S0378-3812(00)00315-0 Jorgensen, 1996, Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids, J. Am. Chem. Soc., 118, 11225, 10.1021/ja9621760 McDonald, 1998, Development of an all-atom force field for heterocycles. Properties of liquid pyrrole, furan, diazoles, and oxazoles, J. Phys. Chem. B, 102, 8049, 10.1021/jp981200o Rizzo, 1999, OPLS all-atom model for amines: resolution of the amine hydration problem, J. Am. Chem. Soc., 121, 4827, 10.1021/ja984106u Watkins, 2001, Perfluoroalkanes: conformational analysis and liquid-state properties from ab initio and Monte Carlo calculations, J. Phys. Chem. A, 105, 4118, 10.1021/jp004071w Kaminski, 2001, Evaluation and reparametrization of the OPLS-AA force field for proteins via comparison with accurate quantum chemical calculations on peptides, J. Phys. Chem. B, 105, 6474, 10.1021/jp003919d Hess, 2008, GROMACS 4: algorithms for highly efficient, load-balanced, and scalable molecular simulation, J. Chem. Theory Comput., 4, 435, 10.1021/ct700301q Lemmon, 2011, Thermophysical properties of fluid systems Hoover, 1985, Canonical dynamics: Equilibrium phase-space distributions, Phys. Rev. A: At. Mol. Opt. Phys., 31, 1695, 10.1103/PhysRevA.31.1695 Nosé, 1984, A molecular dynamics method for simulations in the canonical ensemble, Mol. Phys., 52, 255, 10.1080/00268978400101201 Essmann, 1995, A smooth particle mesh Ewald method, J. Chem. Phys., 103, 8577, 10.1063/1.470117 Hockney, 1974, Quiet high-resolution computer models of a plasma, J. Comput. Phys., 14, 148, 10.1016/0021-9991(74)90010-2 Sassiat, 1987, Measurement of diffusion coefficients in supercritical carbon dioxide and correlation with the equation of Wilke and Change, Anal. Chem., 59, 1164, 10.1021/ac00135a020 Funazukuri, 2000, Infinite-dilution binary diffusion coefficients of 2-propanone, 2-butanone, 2-pentanone, and 3-pentanone in CO2 by the Taylor dispersion technique from 308.15 to 328.15K in the pressure range from 8 to 35MPa, Int. J. Thermophys., 21, 1279, 10.1023/A:1006749309979 Funazukuri, 2000, Binary diffusion coefficients of acetone in carbon dioxide at 308.2 and 313.2K in the pressure range from 7.9 to 40MPa, Int. J. Thermophys., 21, 651, 10.1023/A:1006637401868 Nishiumi, 1996, Diffusion of acetone in supercritical carbon dioxide, Fluid Phase Equilibr., 117, 356, 10.1016/0378-3812(95)02972-9 Suárez, 1998, Diffusion coefficients in supercritical fluids: available data and graphical correlations, Fluid Phase Equilibr., 153, 167, 10.1016/S0378-3812(98)00403-8 Funazukuri, 1996, Measurements of binary diffusion coefficients of 20 organic compounds in CO2 at 313.2K and 16.0MPa, J. Chem. Eng. Jpn., 29, 191, 10.1252/jcej.29.191 Dahmen, 1990, Determination of binary diffusion coefficients in supercritical carbon dioxide with supercritical fluid chromatography (SFC), Ber. Bunsen. Phys. Chem., 94, 384, 10.1002/bbpc.19900940336 Magalhães, 2013, Simple and accurate correlations for diffusion coefficients of solutes in liquids and supercritical fluids over wide ranges of temperature and density, J. Supercrit. Fluids, 76, 94, 10.1016/j.supflu.2013.02.002 Liu, 2002, Generalised free-volume theory for transport properties and new trends about the relationship between free volume and equations of state, Fluid Phase Equilibr., 202, 89, 10.1016/S0378-3812(02)00083-3 Liu, 1998, Unified approach to the self-diffusion coefficients of dense fluids over wide ranges of temperature and pressure—hard-sphere, square-well, Lennard–Jones and real substances, Chem. Eng. Sci., 53, 2403, 10.1016/S0009-2509(98)00036-0 Reid, 2001 Brehm, 2011, TRAVIS—a free analyzer and visualizer for Monte Carlo and molecular dynamics trajectories, J. Chem. Inf. Model., 51, 2007, 10.1021/ci200217w