Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Videos

Computing the Soret coefficient in aqueous mixtures using boundary driven nonequilibrium molecular dynamics.

Carlos Nieto-Draghi1, Josep Bonet Avalos, Bernard Rousseau

  • 1Departament d'Enginyeria Química, ETSEQ, Universitat Rovira i Virgili, Tarragona, Spain.

The Journal of Chemical Physics
|April 20, 2005
PubMed
Summary
This summary is machine-generated.

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Statistical Mechanics of Density- and Temperature-Dependent Potentials: Application to Condensed Phases within GenDPDE.

Journal of chemical theory and computation·2026
Same author

From soup to structure: Simulating hydrated semi-crystalline proton exchange membranes.

The Journal of chemical physics·2025
Same author

Density- and Temperature-Dependent Potentials: Redefinition of the Local Density to Improve the Simulation of Liquids within Generalized Dissipative Particle Dynamics.

Journal of chemical theory and computation·2025
Same author

Comparative Three-Dimensional Fine Structures of the Maculae Flavae of the Rat Vocal Fold Using the Correlative Light and Electron Microscopy.

Journal of voice : official journal of the Voice Foundation·2025
Same author

A Coarse-Grained Model Describing the Critical Micelle Concentration of Perfluoroalkyl Surfactants in Ionic Aqueous Phase.

Langmuir : the ACS journal of surfaces and colloids·2025
Same author

Comparative Three-Dimensional Fine Structures of the Rabbit Vocal Fold Using Correlative Light and Electron Microscopy.

The Laryngoscope·2025

Molecular interactions, not size, dictate the Soret coefficient in aqueous mixtures. This study accurately predicts thermodiffusion in water-acetone and water-dimethyl-sulfoxide solutions.

Area of Science:

  • Physical Chemistry
  • Thermodynamics
  • Computational Chemistry

Background:

  • The Soret coefficient describes the response of a mixture to a temperature gradient.
  • Understanding thermodiffusion in aqueous mixtures is crucial for various chemical processes.
  • Experimental data for some aqueous mixtures are limited, necessitating predictive methods.

Purpose of the Study:

  • To compute the Soret coefficient in aqueous mixtures using molecular dynamics.
  • To validate the computational approach against experimental data for water-alcohol mixtures.
  • To predict the Soret coefficient for water-acetone and water-dimethyl-sulfoxide (DMSO) mixtures.

Main Methods:

  • Boundary driven nonequilibrium molecular dynamics algorithm.
  • Standard molecular force fields for simulations.

Related Experiment Videos

  • Study of four aqueous solutions: methanol, ethanol, acetone, and DMSO at various compositions and ambient conditions.

    • Main Results:

    • Successfully reproduced experimental Soret coefficient behavior for water-alcohol mixtures, including sign changes with composition.
    • Achieved excellent agreement with existing experimental data.
    • Provided novel predictions for water-acetone and water-DMSO mixtures, also showing a composition-dependent sign change.

    Conclusions:

    • The Soret coefficient's behavior in these aqueous associating mixtures is primarily governed by the nature and strength of molecular interactions.
    • Mass or shape ratios of components are less dominant factors.
    • The employed nonequilibrium molecular dynamics approach is reliable for predicting thermodiffusion in such systems.