Molecular dynamics study of intermediate phase of long chain alkyl sulfonate/water systems

Langmuir

Volumn 29, Issue 1, 2013, Pages 29-37

  Poghosyan, Armen H ^a   Arsenyan, Levon H ^b   Shahinyan, Aram A ^a  

^a INSTITUTE OF ORGANIC CHEMISTRY   (Armenia)

^b INSTITUTE OF APPLIED PROBLEMS OF PHYSICS   (Armenia)

Author keywords

[No Author keywords available]

Indexed keywords

ALKYL SULFONATE; ATOMIC LEVEL SIMULATIONS; FORCE FIELDS; GEL PHASE; HYDROCARBON CHAINS; INTERMEDIATE PHASE; INTERMEDIATE PHASIS; LAMELLAR PHASE; LONG CHAINS; PARALLEL MOLECULAR DYNAMICS SIMULATION; PHASE TRANSITION POINT; SOFTWARE CODES; STRUCTURAL PARAMETER; UNITED ATOM FORCE FIELD; WATER MOLECULE;

HYDROCARBONS; LAMELLAR STRUCTURES; MOLECULAR DYNAMICS; MOLECULES; SIMULATED ANNEALING; SODIUM; TRANSITION FLOW;

SELF ASSEMBLY;

ALKANESULFONIC ACID; SURFACTANT; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; MOLECULAR DYNAMICS;

ALKANESULFONATES; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; SURFACE-ACTIVE AGENTS; WATER;

EID: 84872115707     PISSN: 07437463     EISSN: 15205827     Source Type: Journal    
DOI: 10.1021/la302378r     Document Type: Article

References (43)

1. Zana, R. Dynamics of Surfactant Self-Assembles: Micelles, Microemulsions, Vesicles and Lyotropic Phases; CRC Press; Boca Raton, FL, 2005; Vol. 126.
2. Shah, D. O., Ed.; Micelles, Microemulsions and Monolayers, Science and Technology; Marcel Dekker: New York, 1998.
3. Wu, F.-G.; Yu, Z.-W.; Ji, G. Formation and Transformation of the Subgel Phase in Dioctadecyldimethylammonium Bromide Aqueous Dispersions Langmuir 2004, 27, 2349-2356
4. Tsuchiya, M.; Tsujii, K.; Maki, K.; Tanaka, T. Statistical Mechanical Theory of the Coagel-Gel Phase Transition in Ionic Surfactant/Water Systems J. Phys. Chem. 1994, 98, 6187-6194
5. Weil, J. K.; Smith, F. D.; Striton, A. J.; Bistline, R. G. Long chain alkanesulfonates and 1-hydroxy-2-alkanesulfonates: Structure and property relations J. Amer. Oil Chem. Soc. 1963, 40, 538-541
6. Tartar, H. V.; Wright, K. A. Studies of Sulfonates. III. Solubilities, Micelle Formation and Hydrates of the Sodium Salts of the Higher Alkyl Sulfonates J. Am. Chem. Soc. 1939, 61, 539-544
7. Wright, K. A.; Tartar, H. V. Studies of Sulfonates. IV. Densities and Viscosities of Sodium Dodecyl Sulfonate Solutions in Relation to Micelle Formation J. Am. Chem. Soc. 1939, 61, 544-549
8. Saito, M.; Moroi, Y.; Matuura, R. Dissolution and Micellization of Sodium n-Alkylsulfonates in Water J. Colloid Interface Sci. 1981, 88, 578-583
9. Shahinyan, A. A.; Khanamiryan, L. A.; Aivazyan, O. M.; Nalbandyan, Yu. E.; Grigoryan, J. D. Influence of water-soluble polymers on the properties on the aqueous micellar solutions of an anionic surfactant and on the process of micellar-emulsion polymerization of styrene Colloid J. 1987, 49, 521-529 (in Russian)
10. Minasyants, M. K.; Zakaryan, V. A.; Shahinyan, A. A.; Chistyakov, I. G. X-ray analysis of Na-dodecylsulfate-water system Kristallografiya 1979, 24, 319-323 (in Russian)
11. Minasyants, M. K.; Shahinyan, A. A.; Chistyakov, I. G. X-ray structure study of pentadecyl sulfonate sodium lyotropic liquid crystal Izv. Akad. Nauk Arm. SSR, Ser. Fizika 1977, 12, 67-71 (in Russian)
12. Tabiryan, N. V.; Shahinyan, A. A. On the Role of fluctuations in the micelle-formation process Colloid J. 1989, 51, 731-739 (in Russian)
13. Layn, K. M.; Debenedetti, P. G.; Prud'homme., R. K. A theoretical study of Gemini surfactant phase behavior J. Chem. Phys. 1998, 109, 5651-5658
14. Berthod, A.; Brooks, S. H.; Dorsey, J. G. Theoretical study of critical micelle concentration determination by flow injection analysis J. Colloid Interface Sci. 1988, 122, 514-520
15. Chen, L.; Xiao, J.-X.; Ma, J. Striking differences between alkyl sulfate and alkyl sulfonate when mixing with cationic surfactants Colloid Polym. Sci. 2004, 282, 524-529
16. Poghosyan, A. H.; Yeghiazaryan, G. A.; Gharabekyan, H. H.; Koetz, J.; Shahinyan, A. A. A molecular dynamics study of Na-dodecylsulfate/water liquid crystalline phase Mol. Simulat. 2007, 33, 1155-1163
17. Poghosyan, A. H.; Arsenyan, L. H.; Gharabekyan, H. H.; Koetz, J.; Shahinyan, A. A. Molecular Dynamics Study of Poly (diallyldimethyl ammonium chloride) (PDADMAC)/Sodium dodecylsulfate (SDS)/ Decanol/Water systems J. Phys. Chem. B 2009, 113, 1303-1310
18. Poghosyan, A. H.; Arsenyan, L. H.; Gharabekyan, H. H.; Falkenhagen, S.; Koetz, J.; Shahinyan, A. A. Molecular dynamics simulations of inverse sodium dodecyl sulfate (SDS) micelles in a mixed toluene/pentanol solvent in the absence and presence of poly(diallyldimethylammonium chloride) (PDADMAC) J. Colloid Interface Sci. 2011, 358, 175-181
19. Woods, M. C.; Haile, J. M.; O'Conell, J. P. Internal structure of a model micelle via computer simulation: 2. Spherically confined aggregates with mobile head J. Phys. Chem. 1986, 90, 1875-1885
20. Tummala, N. R.; Shi, L.; Striolo, A. Molecular dynamics simulations of surfactants at the silica-water interface: Anionic vs nonionic headgroups J. Colloid Interface Sci. 2011, 362, 135-143
21. Shelley, J.; Watanabe, K.; Klein, M. L. Simulation of a sodium dodecylsulphate micelle in aqueous solution Int. J. Quantum Chem. 1990, 17, 103-117
22. Bresme, F.; Faraudo, J. Computer simulation studies of Newton black films Langmuir 2004, 20, 5127-5137
23. Arsenyan, L. H.; Poghosyan, A. H. Molecular dynamics simulation of aqueous solution of detergent. Proceedings of Conf. Perscp. Develop. Mol. Cell. Biology, May 5-6, 2008, page 51, Yerevan, Armenia.
24. van Gusteren, W.; Berendsen, H. J. C.; GROMOS96 Manual, Groningen, The Netherlands, 1996.
25. Berendsen, H. J. C.; van der Spoel, D.; van Drunen, R. GROMACS: A message-passing parallel molecular dynamics implementation Comput. Phys. Commun. 1995, 91, 43-56
26. Schuettelkopf, A. W.; van Aalten, D. M. F. PRODRG-a tool for high-throughput crystallography of protein-ligand complexes Acta Crystallogr. D. 2004, 60, 1355-1363
27. Huibers, P. D. T. Quantum-Chemical Calculations of the Charge Distribution in Ionic Surfactants Langmuir 1999, 15, 7546-7550
28. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; Hermans, J. Intermolecular Forces; Reidel: Dordrecht, 1981; pp 331-342.
29. Hess, B.; Bekker, H.; Berendsen, H. J. C.; Fraaije, J. LINCS: A Linear Constraint Solver for Molecular Simulations J. Comput. Chem. 1987, 18, 1463-1472
30. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. Molecular dynamics with coupling to an external bath J. Chem. Phys. 1984, 81, 3684-3690
31. Darden, T.; York, D.; Pedersen, L. Particle mesh Ewald: An N log (N) method for Ewald sums in large systems J. Chem. Phys. 1993, 98, 10089-10092
32. Verlet, L. Computer "Experiments on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules Phys. Rev. 1967, 159, 98-103
33. Humphrey, W.; Dalke, A.; Schulten, K. Visual Molecular Dynamics J. Mol. Graphics 1996, 14, 33-38
34. Ben-Shaul, A.; Gelbert, W. M. Micelles. Membranes, Microemulsions and Monolayer; Springer-Verlag: New York, 1994.
35. Shinoda, K.; Nakagawa, T.; Tamamushi, B.-I.; Isemura, T. Colloidal Surfactant: Some physicochemical properties; Academic Press: New York, 1963.
36. Shahinyan, A. A. The role of structural organization of ionic micelles at the mechanism of forming macromolecules in emulsions. Published by Academy of Sciences of Armenian SSR: Yerevan, Armenian SSR, 1985, (in Russian).
37. Poghosyan, A. H.; Gharabekyan, H. H.; Shahinyan, A. A. Molecular Dynamics Simulations of DMPC/DPPC Mixed Bilayers Int. J. Mod. Phys. C. 2007, 18, 73-89
38. Tenchov, B.; Koynova, R.; Rapp, G. New ordered metastable phases between the gel and subgel phases in hydrated phospholipids Biophys. J. 2001, 80, 1873-1890
39. Davis, J. H. Deuterium magnetic resonance study for gel and liquid crystalline phases of dipalmitoyl phosphatidylcholine Biophys. J. 1979, 27, 339-358
40. Poghosyan, A. H.; Shahinyan, A. A. A new parameter for validation molecular dynamics simulation (MD) data Comput. Phys. Commun. 2009, 180, 238-240
41. Daillant, J.; Bosio, L.; Benattar, J. J. Capillary Waves and bending elasticity of monolayers on water studied by X-ray reflectivity as a function of surface pressure J. Meunier. Europhys. Lett. 1989, 8, 453-458
42. Belorgey, O.; Benattar, J. J. Structural properties of soap black films investigated by X-ray reflectivity Phys. Rev. Lett. 1991, 66, 313-316
43. Shahinyan, A. A.; Vardanyan, V. I.; Aslanyan, V. M. Derivato-graphic investigation of the influence of sodium pentadecylsulfonate in water on its hydration Colloid J. 1979, 41, 611-614 (in Russian)