Correction to “Fick Diffusion Coefficients of Liquid Mixtures Directly Obtained from Equilibrium Molecular Dynamics”

2012 ◽  
Vol 116 (20) ◽  
pp. 6070-6070 ◽  
Author(s):  
Xin Liu ◽  
Sondre K. Schnell ◽  
Jean-Marc Simon ◽  
Dick Bedeaux ◽  
Signe Kjelstrup ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficients ◽  
Liquid Mixtures

Studies in Molecular Dynamics by Collision-Induced Infrared Absorption in H2–Rare Gas Mixtures. II. Diffusional Narrowing of Quadrupole-Induced Transitions

1973 ◽  
Vol 51 (18) ◽  
pp. 1971-1977 ◽  
Author(s):  
J. W. Mactaggart ◽  
J. De Remigis ◽  
H. L. Welsh
Keyword(s):  
Molecular Dynamics ◽  
Infrared Absorption ◽  
Diffusion Coefficients ◽  
Reasonable Agreement ◽  
Liquid Mixtures ◽  
Gas Mixtures ◽  
Rare Gas ◽  
Density Region ◽  
Vapor Line ◽  
High Density Region

The profiles of the quadrupole-induced transitions (S1(0), S1(1)) of the pressure-induced fundamental infrared absorption band of hydrogen are studied in H2–Ar, H2–Kr, and H2–Xe gas mixtures up to high densities a few degrees above the critical temperature of the rare gas and in the corresponding liquid mixtures along the liquid–vapor line. The half-width δq of the transitions remains practically constant for the gas mixtures up to densities of several hundred amagat and then decreases rapidly. Values of δq for the liquid mixtures, when corrected for the temperature difference, are the same as the gas values at the same density. The narrowing of the transitions in the high-density region is interpreted in terms of the diffusional narrowing theory of Zaidi and Van Kranendonk, and is used to calculate diffusion coefficients D12 of H2 molecules in dense rare gas fluids. The results are in reasonable agreement with values of D12 previously deduced from the intercollisional interference effect in the overlap-induced components (Q1(0), Q1(1)) of the same band.

Molecular Dynamics Simulation of the Maxwell-Stefan Diffusion Coefficients in Lennard-Jones Liquid Mixtures

1999 ◽  
Vol 23 (1) ◽  
pp. 43-54 ◽  
Author(s):  
Irma M. J. J. van de Ven-Lucassen ◽  
Anita M. V. J. Otten ◽  
Thus J. H. Vlugt ◽  
Piet J. A. M. Kerkhof
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Diffusion Coefficients ◽  
Liquid Mixtures ◽  
Dynamics Simulation ◽  
Lennard Jones

Fick Diffusion Coefficients of Liquid Mixtures Directly Obtained From Equilibrium Molecular Dynamics

2011 ◽  
Vol 115 (44) ◽  
pp. 12921-12929 ◽  
Author(s):  
Xin Liu ◽  
Sondre K. Schnell ◽  
Jean-Marc Simon ◽  
Dick Bedeaux ◽  
Signe Kjelstrup ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficients ◽  
Liquid Mixtures

Molecular Dynamics Simulation of Self-Diffusion and Maxwell-Stefan Diffusion Coefficients in Liquid Mixtures of Methanol and Water

1999 ◽  
Vol 23 (1) ◽  
pp. 79-94 ◽  
Author(s):  
Irma M. J. J. van de Ven-Lucassen ◽  
Thijs J. H. Vlugt ◽  
Antonius J. J. van der Zanden ◽  
Piet J. A. M. Kerkhof
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Diffusion Coefficients ◽  
Liquid Mixtures ◽  
Dynamics Simulation ◽  
Self Diffusion

scholarly journals Unveiling Carbon Dioxide and Ethanol Diffusion in Carbonated Water-Ethanol Mixtures by Molecular Dynamics Simulations

Molecules ◽  
2021 ◽  
Vol 26 (6) ◽  
pp. 1711
Author(s):  
Mohamed Ahmed Khaireh ◽  
Marie Angot ◽  
Clara Cilindre ◽  
Gérard Liger-Belair ◽  
David A. Bonhommeau
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Diffusion Coefficients ◽  
Hydrodynamic Radius ◽  
Md Simulations ◽  
Molecular Models ◽  
Experimental Values ◽  
Carbon Dioxide Co2 ◽  
Dynamics Simulations ◽  
Apparent Disagreement

The diffusion of carbon dioxide (CO2) and ethanol (EtOH) is a fundamental transport process behind the formation and growth of CO2 bubbles in sparkling beverages and the release of organoleptic compounds at the liquid free surface. In the present study, CO2 and EtOH diffusion coefficients are computed from molecular dynamics (MD) simulations and compared with experimental values derived from the Stokes-Einstein (SE) relation on the basis of viscometry experiments and hydrodynamic radii deduced from former nuclear magnetic resonance (NMR) measurements. These diffusion coefficients steadily increase with temperature and decrease as the concentration of ethanol rises. The agreement between theory and experiment is suitable for CO2. Theoretical EtOH diffusion coefficients tend to overestimate slightly experimental values, although the agreement can be improved by changing the hydrodynamic radius used to evaluate experimental diffusion coefficients. This apparent disagreement should not rely on limitations of the MD simulations nor on the approximations made to evaluate theoretical diffusion coefficients. Improvement of the molecular models, as well as additional NMR measurements on sparkling beverages at several temperatures and ethanol concentrations, would help solve this issue.

Sign in / Sign up

Export Citation Format

Share Document