Molecular simulation of a dichain surfactant/water/carbon dioxide system. 1. Structural properties of aggregates

Langmuir

Volumn 17, Issue 5, 2001, Pages 1773-1783

  Salaniwal, S ^a,b   Cui, S T ^a,b   Cochran, H D ^a,b   Cummings, P T ^b,c  

^a University of Tennessee Knoxville   (United States)

^b OAK RIDGE NATIONAL LABORATORY   (United States)

^c UNIVERSITY OF TENNESSEE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DICHAIN SURFACTANTS;

AGGLOMERATION; CARBON DIOXIDE; COMPUTER SIMULATION; CONFORMAL MAPPING; ELECTRIC FIELDS; HYDROGEN BONDS; INTERFACES (MATERIALS); MOLECULAR DYNAMICS; SOLVENTS; SURFACE ACTIVE AGENTS; WATER;

MICELLES;

EID: 0035815047     PISSN: 07437463     EISSN: None     Source Type: Journal    
DOI: 10.1021/la000554f     Document Type: Article

References (46)

1. Karaborni, S.; et al. Simulating the Self-Assembly of Gemini (Dimeric) Surfactants. Science 1994, 266, 254-256.
2. Karaborni, S.; et al. Molecular Dynamics Simulations of Oil Solubilization in Surfactant Solutions. Langmuir 1993, 9, 1175-1178.
3. Karaborni, S.; O'Connell, J.P. Molecular Dynamic Simulations of Model Micelles. 3. Effects of Various Intermolecular Potentials. Langmuir 1990, 6, 905-911.
4. Karaborni, S.; O'Connell, J.P. Molecular Dynamic Simulations of Model Micelles. 4. Effects of Chain Length and Headgroup Characteristics. J. Phys. Chem. 1990, 94, 2624-2631.
5. Karaborni, S.; O'Connell, J.P. Molecular Dynamics Simulations of Model Chain Molecules and Aggregates including Surfactants and Micelles. Tenside, Surfactants, Deterg. 1993, 30, 235-242.
6. Karaborni, S.; Smit, B. Computer Simulations of surfactant structures. Curr. Opin. Colloid Interface Sci. 1996, 1, 411-415.
7. Smit, B.; et al. Computer Simulations of Surfactant Self-Assembly. Langmuir 1993, 9, 9-11.
8. Smit, B.; et al. Structure of a Water/Oil Interface in the Presence of Micelles: A Computer Simulation Study. J. Phys. Chem. 1991, 95, 6361-6368.
9. Smit, B.; et al. Computer simulations of a water/oil interface in the presence of micelles. Nature 1990, 348, 624-625.
10. Jonsson, B.; Edholm, O.; Telleman, O. Molecular dynamics simulations of a sodium octanoate micelle in aqueous solution. J. Chem. Phys. 1986, 85 (4), 2259-2271.
11. Shelley, J.C.; Sprik, M.; Klein, M.L. Molecular Dynamics Simulation of an Aqueous Sodium Octanoate Micelle using Polarizable Surfactant Molecules. Langmuir 1993, 9, 916-926.
12. Watanabe, K.; Ferrario, M.; Klein, M.L. Molecular Dynamics Study of a Sodium Octanoate Micelle in Aqueous Solution. J. Phys. Chem. 1988, 92, 819-821.
13. Mackie, A.D.; Panagiotopoulos, A.Z.; Szleifer, I. Aggregation Behavior of a Lattice Model for Amphiphiles. Langmuir 1997,13, 5022-5031.
14. Floriano, M. Antonio; Caponetti, E.; Panagiotopoulos, A. Micellization in Model Surfactant Systems. Langmuir 1999, 15, 3143-3151.
15. Linse, P. Molecular dynamics study of the aqueous core of a reversed ionic micelle. J. Chem. Phys. 1989, 90 (9), 4992-5004.
16. Tobias, D.J.; Klein, M.L. Molecular Dynamics Simulations of a Calcium Carbonate/Calcium Sulfonate Reverse Micelle. J. Phys. Chem. 1996, 100, 6637-6648.
17. Brown, D.; Clarke, J.H.R. Molecular Dynamics Simulation of a Model Reverse Micelle. J. Phys. Chem. 1991, 92, 2881-2888.
18. 2. J. Phys. Chem. 1991, 95, 7127-7129.
19. Hoefling, T.A.; et al. The Incorporation of a Fluorianted Ether Functionality into a Polymer or Surfactant to Enhance CO2-Solubility. J. Supercrit. Fluids 1992, 5, 237-241.
20. Newman, D.A.; et al. Phase Behavior of Fluoroether-Functional Amphiphiles in Supercritical Carbon Dioxide. J. Supercrit. Fluids 1993, 6, 205-210.
21. 2-soluble Surfactants and Chelating Agents. Fluid Phase Equilib. 1993, 83, 203-212.
22. 2-supercritical fluid extraction of polar analytes. Anal. Chim. Acta 1998, 358, 1-4.
23. Iezzi, A.; et al. Gel formation in carbon dioxide-semifluorinated alkane mixtures and phase equilibria of a carbon dioxide-perfluorinated alkane mixture. Fluid Phase Equilib. 1989, 52, 307-317.
24. Wikramanayake, R.; Enick, R.; Turberg, M. The phase behavior and gel formation of binary mixtures of carbon dioxide and semifluorinated alkanes. Fluid Phase Equilib. 1991, 70, 107-118.
25. Consani, K.A.; Smith, R.D. Observations on the Solubility of Surfactants and Related Molecules in Carbon Dioxide at 50 °C. J. Supercrit. Fluids 1990, 3, 51-65.
26. DeSimone, J.M.; Guan, Z.; Elsbernd, C.S. Synthesis of Fluoropolymers in Supercritical Carbon Dioxide. Science 1992, 257, 945-947.
27. DeSimone, J.M.; et al. Dispersion Polymerizations in Super-critical Carbon Dioxide. Science 1994, 265, 356.
28. Johnston, K.P.; et al. Water-in-Carbon Dioxide Microemulsions: An Environment for Hydrophiles Including Proteins. Science 1996, 271, 624-626.
29. Harrison, K.L.; et al. Water-in-Carbon Dioxide Microemulsions with a Fluorocarbon-Hydrocarbon Hybrid Surfactant. Langmuir 1994, 10, 3536-3541.
30. Heitz, M.P.; et al. Water Core within Perfluoropolyether-Based Microemulsions Formed in Supercritical Carbon Dioxide. J. Phys. Chem. 1997, 101, 6707-6714.
31. McClain, J.B.; et al. Design of Nonionic Surfactants for Supercritical Carbon Dioxide. Science 1996, 274, 2049-2052.
32. McFann, G.J.; Johnston, K.P.; Howdle, S.M. Solubilization in Nonionic Reverse Micelles in Carbon Dioxide. AIChE J. 1994, 40, 543-555.
33. Fulton, J.L.; et al. Aggregation of Amphiphilic Molecules in Supercritical Carbon Dioxide: A Small-Angle X-ray Scattering Study. Langmuir 1995, 11, 4241-4249.
34. Cooper, A.I.; et al. Liquid-Liquid Extractions Using Dendrimer Modified Carbon Dioxide. Nature 1997, 389, 368-371.
35. 2 Microemulsion. Langmuir 1996, 12, 1423-1424.
36. Salaniwal, S.; et al. Self-Assembly of Reverse Micelles in Water/ Surfactant/Carbon Dioxide Systems by Molecular Simulation. Langmuir 1999, 15 (16), 5188-5192.
37. Siepmann, J.I.; Karaborni, S.; Smit, B. Simulating the critical behavior of complex fluids. Nature 1993, 365, 330-332.
38. Cui, S.T.; Cochran, H.D.; Cummings, P.T. Vapor-liquid phase coexistence of alkane carbon dioxide and perfluoralkane carbon dioxide mixtures. J. Phys. Chem. 1999, 103, 4485-4491.
39. Ploeg, P. van der; Berendsen, H.J.C. Molecular dynamics simulation of a Bilayer membrane. J. Chem. Phys. 1982, 76, 3271-3276.
40. Cui, S.T.; et al. Intermolecular potentials and vapor-liquid-phase equilibria of perfluorinated alkanes. Fluid Phase Equilib. 1998, 146, 51-61.
41. Cannon, W.R.; Pettitt, B.M.; McCammon, J.A. Sulfate Anion in Water: Model Structural, Thermodynamic, and Dynamic Properties. J. Phys. Chem. 1994, 98, 6225-6230.
42. Harris, J.G.; Yung, K.H. Carbon Dioxide's Liquid-Vapor Coexistence Curve and Critical Properties as Predicted by a Simple Molecular Model. J. Phys. Chem. 1995, 99, 12021-12024.
43. Berendsen, H.J.C.; Grigera, J.R.; Straatsma, T.P. The Missing Term in Effective Pair Potentails. J. Chem. Phys. 1987, 91, 6269-6271.
44. Andersen, H.C. Rattle: a velocity verlet version of the shake algorithm for molecular dynamics calculations. J. Comput. Phys. 1983, 52, 24-34.
45. Salaniwal, S.; Cui, S.T.; Cochran, H.D.; Cummings, P.T. Selfassembly in a dichain surfactant/water/carbon dioxide system via molecular simulation. 2. Aggregation dynamics. Langmuir 2001, 17, 1784.
46. Chandler, D. Introduction to Modern Statistical Mechanics; Oxford University Press: New York, 1987.