Transport Properties of Water and Sodium Dodecyl Sulfate (Postprint)

Abstract

In this work, results from atomistic molecular dynamics studies investigating the effect of surfactant concentration on the transport properties of bulk surfactant aqueous solutions, focusing on the anionic surfactant sodium dodecyl sulfate (SDS), are reported. The surfactant self-diffusion and the thermal conductivity of bulk aqueous SDS solutions were computed at a range of concentrations at room and boiling temperatures. Additionally, MP2f, one of the new generation water potentials is assessed for its suitability in reproducing the transport and thermal properties of bulk water. The thermal conductivity of MP2f water model was found to be: 0.64 W/(m_K) at 298K and 0.66 W/(m_K) at 373 K, in much better agreement with the experimental values compared to both the rigid and the flexible TIP3P water model.

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Document Details

Document Type
Technical Report
Publication Date
Aug 01, 2013
Accession Number
ADA602124

Entities

People

  • Eugeniya K. Iskrenova
  • Soumya S. Patnaik

Organizations

  • Air Force Research Laboratory

Tags

Communities of Interest

  • Air Platforms
  • Energy and Power Technologies
  • Space

DTIC Thesaurus Topics

  • Air Force
  • Air Force Research Laboratories
  • Aqueous Solutions
  • Conductivity
  • Density Functional Theory
  • Diffusion
  • Diffusion Coefficient
  • Governments
  • Heat Transfer
  • Molecular Dynamics
  • Molecular Mechanics Methods
  • Quantum Mechanics
  • Simulations
  • Temperature Gradients
  • Thermal Conductivity
  • Transport Properties
  • United States Government

Readers

  • Materials Science and Engineering.
  • Nanocomposite Materials Science
  • Surface Engineering/Surface Coating Technology.