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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Lowery, A. J., and Westwater, J. W., 1957, “Heat Transfer to Boiling Methanol Effect of Added Agents,” Ind. Eng. Chem. Res., 49(9), pp. 1445–1448. [CrossRef]
Jontz, P., and Myers, J., 1960, “The Effect of Dynamic Surface Tension on Nucleate Boiling Coefficients,” AIChE J., 6(1), pp. 34–38. [CrossRef]
Frost, W., and Kippenhan, C. J., 1967, “Bubble Growth and Heat-Transfer Mechanisms in the Forced Convection Boiling of Water Containing a Surface Active Agent,” Int. J. Heat Mass Transfer, 10(7), pp. 931–949. [CrossRef]
Cheng, L., Mewes, D., and Luke, A., 2007, “Boiling Phenomena With Surfactants and Polymeric Additives: A State-of-the-Art Review,” Int. J. Heat Mass Transfer, 50(13–14), pp. 2744–2771. [CrossRef]
Jyh-Fuh, C., Ming-Huei, L., and Yu-Min, Y., 1993, “Critical Heat Flux in Pool Boiling of Binary Mixtures as Determined by the Quenching Method,” Int. J. Heat Mass Transfer, 36(16), pp. 4071–4076. [CrossRef]
Manglik, R., Wasekar, V., and Zhang, J., 2001, “Dynamic and Equilibrium Surface Tension of Aqueous Surfactant and Polymeric Solutions,” Exp. Therm. Fluid Sci., 25(1–2), pp. 55–64. [CrossRef]
Wasekar, V., and Manglik, R., 2002, “The Influence of Additive Molecular Weight and Ionic Nature on the Pool Boiling Performance of Aqueous Surfactant Solutions,” Int. J. Heat Mass Transfer, 45(3), pp. 483–493. [CrossRef]
Hetsroni, G., Gurevich, M., Mosyak, A., Rozenblit, R., and Segal, Z., 2004, “Boiling Enhancement With Environmentally Acceptable Surfactants,” Int. J. Heat Fluid Flow, 25(5), pp. 841–848. Selected papers from the 4th International Symposium on Turbulence Heat and Mass Transfer. [CrossRef]
Zhang, J., and Manglik, R., 2005, “Additive Adsorption and Interfacial Characteristics of Nucleate Pool Boiling in Aqueous Surfactant Solutions,” ASME J. Heat Transfer, 127(7), pp. 684–691. [CrossRef]
Wasekar, V., 2009, “Heat Transfer in Nucleate Pool Boiling of Aqueous SDS and Triton X-100 Solutions,” Heat Mass Transfer, 45(11), pp. 1409–1414. [CrossRef]
Cheng, W., Xie, B., Han, F., and Chen, H., 2013, “An Experimental Investigation of Heat Transfer Enhancement by Addition of High-Alcohol Surfactant (HAS) and Dissolving Salt Additive (DSA) in Spray Cooling,” Exp. Therm. Fluid Sci., 45, pp. 198–202. [CrossRef]
Wu, W.-T., Lin, H.-S., Yang, Y.-M., and Maa, J.-R., 1994, “Critical Heat Flux in Pool Boiling of Aqueous Surfactant Solutions as Determined by the Quenching Method,” Int. J. Heat Mass Transfer, 37(15), pp. 2377–2379. [CrossRef]
Wu, W.-T., Yang, Y.-M., and Maa, J.-R., 1998, “Nucleate Pool Boiling Enhancement by Means of Surfactant Additives,” Exp. Therm. Fluid Sci., 18(3), pp. 195–209. [CrossRef]
Wu, W.-T., Yang, Y.-M., and Maa, J.-R., 1999, “Technical Note Pool Boiling Incipience and Vapor Bubble Growth Dynamics in Surfactant Solutions,” Int. J. Heat Mass Transfer, 42(13), pp. 2483–2488. [CrossRef]
Peng, H., Ding, G., and Hu, H., 2011, “Effect of Surfactant Additives on Nucleate Pool Boiling Heat Transfer of Refrigerant-Based Nanofluid,” Exp. Therm. Fluid Sci., 35(6), pp. 960–970. [CrossRef]
Xuan, Y., Li, Q., and Tie, P., 2013, “The Effect of Surfactants on Heat Transfer Feature of Nanofluids,” Exp. Therm. Fluid Sci., 46, pp. 259–262. [CrossRef]
Morgan, A. I., Bromley, L. A., and Wilke, C. R., 1949, “Effect of Surface Tension on Heat Transfer in Boiling,” Ind. Eng. Chem., 41(12), pp. 2767–2769. [CrossRef]
Madejski, J., 1965, “Theory of Nucleate Pool Boiling,” Int. J. Heat Mass Transfer, 8(1), pp. 155–171. [CrossRef]
Tzan, Y., and Yang, Y., 1990, “Experimental Study of Surfactant Effects on Pool Boiling Heat Transfer,” ASME J. Heat Transfer, 112, pp. 207–212. [CrossRef]
Wen, D., Lin, G., Vafaei, S., and Zhang, K., 2009, “Review of Nanofluids for Heat Transfer Applications,” Particuology, 7(2), pp. 141–150. [CrossRef]
Inoue, T., and Monde, M., 2012, “Enhancement of Nucleate Pool Boiling Heat Transfer in Ammonia/Water Mixtures With a Surface-Active Agent,” Int. J. Heat Mass Transfer, 55(13–14), pp. 3395–3399. [CrossRef]
Fainerman, V., and Miller, R., 1995, “Dynamic Surface Tensions of Surfactant Mixtures at the Water-Air Interface,” Colloids Surf., A, 97(1), pp. 65–82. [CrossRef]
Wen, D., and Wang, B., 2002, “Effects of Surface Wettability on Nucleate Pool Boiling Heat Transfer for Surfactant Solutions,” Int. J. Heat Mass Transfer, 45(8), pp. 1739–1747. [CrossRef]
Hetsroni, G., Zakin, J., Gurevich, M., Mosyak, A., Pogrebnyak, E., and Rozenblit, R., 2004, “Saturated Flow Boiling Heat Transfer of Environmentally Acceptable Surfactants,” Int. J. Multiphase Flow, 30(7–8), pp. 717–734. [CrossRef]
Hetsroni, G., Gurevich, M., Mosyak, A., and Rozenblit, R., 2007, “Effect of Surfactant Concentration on Saturated Flow Boiling in Vertical Narrow Annular Channels,” Int. J. Multiphase Flow, 33(11), pp. 1141–1152. [CrossRef]
Chandrasekar, M., Suresh, S., and Senthilkumar, T., 2012, “Mechanisms Proposed Through Experimental Investigations on Thermophysical Properties and Forced Convective Heat Transfer Characteristics of Various Nanofluids. A Review,” Renewable Sustainable Energy Rev., 16(6), pp. 3917–3938. [CrossRef]
Mingzheng, Z., Guodong, X., Jian, L., Lei, C., and Lijun, Z., 2012, “Analysis of Factors Influencing Thermal Conductivity and Viscosity in Different Kinds of Surfactant Solutions,” Exp. Therm. Fluid Sci., 36, pp. 22–29. [CrossRef]
Yoon, H. Y., Koshizuka, S., and Oka, Y., 2001, “Direct Calculation of Bubble Growth, Departure, and Rise in Nucleate Pool Boiling,” Int. J. Multiphase Flow, 27(2), pp. 277–298. [CrossRef]
Sher, I., and Hetsroni, G., 2002, “An Analytical Model for Nucleate Pool Boiling With Surfactant Additives,” Int. J. Multiphase Flow, 28(4), pp. 699–706. [CrossRef]
Li, Y.-Y., Liu, Z.-H., and Wang, G.-S., 2013, “A Predictive Model of Nucleate Pool Boiling on Heated Hydrophilic Surfaces,” Int. J. Heat Mass Transfer, 65, pp. 789–797. [CrossRef]
Allen, M., and Tildesley, D., 1987, Computer Simulations of Liquids, Oxford Science, Oxford, UK.
Jorgensen, W., Chandrasekhar, J., Madura, J., Impey, R., and Klein, M., 1983, “Comparison of Simple Potential Functions for Simulating Liquid Water,” Chem. Phys., 79, pp. 926–935.
Liu, Y.-P., Kim, K., Berne, B., Friesner, R., and Rick, S., 1998, “Constructing Ab Initio Force Fields for Molecular Dynamics Simulations,” J. Chem. Phys., 108, pp. 4739–4755. [CrossRef]
Guillot, J., 2002, “A Reappraisal of What We Have Learnt During Three Decades of Computer Simulations of Water,” J. Mol. Liq., 101, pp. 219–260. [CrossRef]
Burnhan, C., and Xantheas, S., 2002, “Development of Transferable Interaction Models for Water. IV. A Flexible, All-Atom Polarizable Potential (TTM2-F) Based on Geometry Dependent Charges Derived From an Ab Initio Monomer Dipole Moment Surface,” J. Chem. Phys., 116, pp. 5115–5124. [CrossRef]
Anderson, B., Tester, J., and Trout, B., 2004, “Accurate Potentials for Argon—Water and Methane—Water Interactions Via Ab Initio Methods and Their Application to Clathrate Hydrates,” J. Phys. Chem. B, 108, pp. 18705–18715. [CrossRef]
Vega, C., and de Miguel, E., 2007, “Surface Tension of the Most Popular Models of Water by Using the Test-Area Simulation Method,” J. Chem. Phys., 126, p. 154707. [CrossRef] [PubMed]
Akin-Ojo, O., Song, Y., and Wang, F., 2008, “Developing Ab Initio Quality Force Fields From Condensed Phase Quantum-Mechanics/Molecular-Mechanics Calculations Through the Adaptive Force Matching Method,” J. Chem. Phys., 129, p. 064108. [CrossRef] [PubMed]
Ryckaert, J.-P., Ciccotti, G., and Berendsen, H., 1977, “Numerical Integration of the Cartesian Equation of Motion of a System With Constraints: Molecular Dynamics of n-Alkanes,” J. Comput. Phys., 23, pp. 327–341. [CrossRef]
Tironi, I. G., Brunne, R. M., and van Gunsteren, W. F., 1996, “On the Relative Merits of Flexible Versus Rigid Models for Use in Computer Simulations of Molecular Liquids,” Chem. Phys. Lett., 250(1), pp. 19–24. [CrossRef]
Wu, Y., Tepper, H., and Voth, G., 2006, “Flexible Simple Point-Charge Water Model With Improved Liquid-State Properties,” J. Chem. Phys., 124, p. 024503. [CrossRef] [PubMed]
Cornell, W. D., Cieplak, P., Bayly, C. I., Gould, I. R., Merz, K. M., Ferguson, D. M., Spellmeyer, D. C., Fox, T., Caldwell, J. W., and Kollman, P. A., 1995, “A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules,” J. Am. Chem. Soc., 117(19), pp. 5179–5197. [CrossRef]
MacKerell, A. D., Bashford, D., Bellott, Dunbrack, R. L., Evanseck, J. D., Field, M. J., Fischer, S., Gao, J., Guo, H., Ha, S., Joseph-McCarthy, D., Kuchnir, L., Kuczera, K., Lau, F. T. K., Mattos, C., Michnick, S., Ngo, T., Nguyen, D. T., Prodhom, B., Reiher, W. E., Roux, B., Schlenkrich, M., Smith, J. C., Stote, R., Straub, J., Watanabe, M., Wirkiewicz-Kuczera, J., Yin, D., and Karplus, M., 1998, “All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins,” J. Phys. Chem. B, 102(18), pp. 3586–3616. [CrossRef]
Jorgensen, W. L., Maxwell, D. S., and Tirado-Rives, J., 1996, “Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids,” J. Am. Chem. Soc., 118(45), pp. 11225–11236. [CrossRef]
Cygan, R. T., Liang, J.-J., and Kalinichev, A. G., 2004, “Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field,” J. Phys. Chem. B, 108(4), pp. 1255–1266. [CrossRef]
Mao, Y., and Zhang, Y., 2012, “Thermal Conductivity, Shear Viscosity and Specific Heat of Rigid Water Models,” Chem. Phys. Lett., 542, pp. 37–41. [CrossRef]
van der Spoel, D., van Maaren, P., and Berendsen, H., 1998, “A Systematic Study of Water Models for Molecular Simulations: Derivation of Water Models Optimized for Use With a Reaction Field,” J. Chem. Phys., 108, pp. 10220–10230. [CrossRef]
Mark, P., and Nilsson, L., 2001, “Structure and Dynamics of the TIP3P, SPC, and SPC/E Water Models at 298 K,” J. Phys. Chem. A, 105, pp. 9954–9960. [CrossRef]
Price, D., and Brooks, III, C., 2004, “A Modified TIP3P Water Potential for Simulation With Ewald Summation,” J. Chem. Phys., 121, pp. 10096–10103. [CrossRef] [PubMed]
Sirk, T. W., Moore, S., and Brown, E. F., 2013, “Characteristics of Thermal Conductivity in Classical Water Models,” J. Chem. Phys., 138(6), p. 064505. [CrossRef] [PubMed]
Schweighofer, K., Essmann, U., and Berkowitz, M., 1997, “Simulation of Sodium Dodecyl Sulfate at the Water-Vapor and Water-Carbon Tetrachloride Interfaces at Low Surface Coverage,” J. Phys. Chem. B, 101, pp. 3793–3799. [CrossRef]
Ercolessi, F., and Adams, J. B., 1994, “Interatomic Potentials From First-Principles Calculations: The Force-Matching Method,” Europhys. Lett., 26(8), pp. 583–588. [CrossRef]
Csanyi, G., Albaret, T., Payne, M., and De Vita, A., 2004, ““Learn on the Fly”: A Hybrid Classical and Quantum-Mechanical Molecular Dynamics Simulation,” Phys. Rev. Lett., 93(17), p. 175503. [CrossRef]
Dominguez, H., and Berkowitz, M. L., 2000, “Computer Simulations of Sodium Dodecyl Sulfate at Liquid/Liquid and Liquid/Vapor Interfaces,” J. Phys. Chem. B, 104(22), pp. 5302–5308. [CrossRef]
Bruce, C. D., Berkowitz, M. L., Perera, L., and Forbes, M. D. E., 2002, “Molecular Dynamics Simulation of Sodium Dodecyl Sulfate Micelle in Water: Micellar Structural Characteristics and Counterion Distribution,” J. Phys. Chem. B, 106(15), pp. 3788–3793. [CrossRef]
Bruce, C. D., Senapati, S., Berkowitz, M. L., Perera, L., and Forbes, M. D. E., 2002, “Molecular Dynamics Simulations of Sodium Dodecyl Sulfate Micelle in Water: The Behavior of Water,” J. Phys. Chem. B, 106(42), pp. 10902–10907. [CrossRef]
Cheng, T., Chen, Q., Li, F., and Sun, H., 2010, “Classic Force Fields for Predicting Surface Tension and Interfacial Properties of Sodium Dodecyl Sulfate,” J. Phys. Chem. B, 114, pp. 13736–13744. [CrossRef] [PubMed]
Martínez, L., Andrade, R., Birgin, E., and Martínez, J., 2009, “Packmol: A Package for Building Initial Configurations for Molecular Dynamics Simulations,” J. Comput. Chem., 30, pp. 2157–2164. [CrossRef] [PubMed]
Hockney, R. W., and Eastwood, J. W., 1988, Computer Simulation Using Particles, Taylor and Francis, New York.
Plimpton, S., 1995, “First Parallel Algorithms for Short-Range Molecular Dynamics,” J. Comput. Phys., 117, pp. 1–19. [CrossRef]
York, D. M., Darden, T. A., and Pedersen, L. G., 1993, “The Effect of Long-Range Electrostatic Interactions in Simulations of Macromolecular Crystals: A Comparison of the Ewald and Truncated List Methods,” J. Chem. Phys., 99(10), pp. 8345–8348. [CrossRef]
Humphrey, W., Dalke, A., and Schulten, K., 1996, “VMD—Visual Molecular Dynamics,” J. Mol. Graphics, 14, pp. 33–38. [CrossRef]
Ashurst, W. T., and Hoover, W. G., 1975, “Dense-Fluid Shear Viscosity Via Nonequilibrium Molecular Dynamics,” Phys. Rev. A, 11, pp. 658–678. [CrossRef]
Müller-Plathe, F., 1997, “A Simple Non-Equilibrium Molecular Dynamics Method for Calculating the Thermal Conductivity,” J. Chem. Phys., 106, pp. 6082–6085. [CrossRef]
Zhang, M., Lussetti, E., de Souza, L., and Müller-Plathe, F., 2005, “Thermal Conductivities of Molecular Liquids by Reverse Nonequilibrium Molecular Dynamics,” J. Phys. Chem. B, 109(31), pp. 15060–15067. [CrossRef] [PubMed]
Weinheimer, R., Evans, D., and Cussler, E., 1981, “Diffusion in Surfactant Solutions,” J. Colloid Interface Sci., 80, pp. 357–368. [CrossRef]
Izvekov, S., Parrinello, M., Burnham, C., and Voth, G., 2004, “Effective Force Fields for Condensed Phase Systems From Ab Initio Molecular Dynamics Simulation: A New Method for Force-Matching,” J. Chem. Phys., 120(23), pp. 10896–10913. [CrossRef] [PubMed]
Dünweg, B., and Kremer, K., 1993, “Molecular Dynamics Simulation of a Polymer Chain in Solution,” J. Chem. Phys., 99(9), pp. 6983–6997. [CrossRef]
Yeh, I., and Hummer, G., 2004, “System-Size Dependence of Diffusion Coefficients and Viscosities From Molecular Dynamics Simulations With Periodic Boundary Conditions,” J. Phys. Chem. B, 108(40), pp. 15873–15879. [CrossRef]
Tazi, S., Botan, A., Salanne, M., Marry, V., Turq, P., and Rotenberg, B., 2012, “Diffusion Coefficient and Shear Viscosity of Rigid Water Models,” J. Phys.: Condens. Matter, 24(28), p. 284117. [CrossRef] [PubMed]
Berendsen, H. J. C., Grigera, J. R., and Straatsma, T. P., 1987, “The Missing Term in Effective Pair Potentials,” J. Phys. Chem., 91(24), pp. 6269–6271. [CrossRef]
Abascal, J. L. F., and Vega, C., 2005, “A General Purpose Model for the Condensed Phases of Water: TIP4P/2005,” J. Chem. Phys., 123(23), p. 234505. [CrossRef] [PubMed]
Krynicki, K., Green, C., and Sawyer, D., 1978, “Pressure and Temperature Dependence of Self-Diffusion in Water,” Faraday Discuss. Chem. Soc., 66, pp. 199–208. [CrossRef]
Harris, K. R., and Woolf, L. A., 2004, “Temperature and Volume Dependence of the Viscosity of Water and Heavy Water at Low Temperatures,” J. Chem. Eng. Data, 49(4), pp. 1064–1069. [CrossRef]
Lide, D., 2001, CRC Handbook of Chemistry and Physics, CRC Press, Boca Raton, FL.
Ramires, M., de Castro, C. N., Nagazaka, Y., Nagashima, A., Assael, M., and Wakeham, W., 1995, “Standard Reference Data for the Thermal Conductivity of Water,” J. Phys. Chem. Ref. Data, 24, pp. 1377–1381. [CrossRef]


Grahic Jump Location
Fig. 1

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

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. 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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