Research Papers

Transport Properties of Water and Sodium Dodecyl Sulfate

[+] Author and Article Information
Eugeniya K. Iskrenova

Aerospace Systems Directorate,
Air Force Research Laboratory,
Wright Patterson Air Force Base, OH 45433
UES, Inc.,
Dayton, OH 45432
e-mail: eugeniya.iskrenova-ekiert.ctr.bg@us.af.mil

Soumya S. Patnaik

Aerospace Systems Directorate,
Air Force Research Laboratory,
Wright Patterson Air Force Base, OH 45433
e-mail: soumya.patnaik.1@us.af.mil

The United States Government retains, and by accepting the article for publication, the publisher acknowledges that the United States Government retains, a non-exclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this work, or allow others to do so, for United States government purposes.Manuscript received June 13, 2013; final manuscript received October 3, 2013; published online November 5, 2013. Assoc. Editor: Abraham Wang.

J. Nanotechnol. Eng. Med 4(3), 031001 (Nov 05, 2013) (6 pages) Paper No: NANO-13-1035; doi: 10.1115/1.4025652 History: Received June 13, 2013; Revised October 03, 2013

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 (Akin-Ojo et al., 2008, “Developing Ab Initio Quality Force Fields From Condensed Phase Quantum-Mechanics/Molecular-Mechanics Calculations Through the Adaptive Force Matching Method,” J. Phys. Chem., 129, p. 064108), one of a 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 298 K 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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Grahic Jump Location
Fig. 2

Diffusion coefficient of SDS at different surfactant concentration and 373 K computed with flexible TIP3P (Flex) and rigid TIP3P (Rigid) water potential

Grahic Jump Location
Fig. 1

Top: All-atom model of SDS. Bottom: Hybrid all-atom united-atom model of SDS.

Grahic Jump Location
Fig. 3

Diffusion coefficient as a function of the inverse length of the periodic simulation box. From a linear fit of the data, the size-independent diffusion coefficients for MP2f water model were extrapolated to be 4.06 × 10–5 cm2/s at 298.15 K and 9.95 × 10–5 cm2/s at 373 K.




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