Modeling self-assembly of silica/surfactant mesostructures in the templated synthesis of nanoporous solids

Langmuir

Volumn 29, Issue 7, 2013, Pages 2387-2396

  Pérez Sánchez, Germán ^a   Gomes, José R B ^b   Jorge, Miguel ^a,c  

^a UNIVERSITY OF PORTO   (Portugal)

^b UNIVERSITY OF AVEIRO   (Portugal)

^c UNIVERSITY OF STRATHCLYDE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CETYL TRIMETHYL AMMONIUM BROMIDES; COARSE-GRAINED; DENSITY PROFILE; HEXADECYL TRIMETHYL AMMONIUM BROMIDE; MESOPOROUS SILICA; MESOSTRUCTURES; MICELLE FORMATION; MICELLE GROWTH; MOLECULAR DYNAMICS SIMULATIONS; NANOPOROUS SILICA; NANOPOROUS SOLID; RODLIKE MICELLES; SILICATE SOLUTIONS; SPHERE TO ROD TRANSITION; SPHERICAL MICELLES; SURFACTANT SOLUTION; TEMPLATED SYNTHESIS;

BROMINE COMPOUNDS; CATIONIC SURFACTANTS; DYES; MICELLES; MODEL CHECKING; MOLECULAR DYNAMICS; SELF ASSEMBLY; SILICA; SILICATES;

MESOPOROUS MATERIALS;

EID: 84874035821     PISSN: 07437463     EISSN: 15205827     Source Type: Journal    
DOI: 10.1021/la3046274     Document Type: Article

References (62)

1. Israelachvili, J. N. Intermolecular and Surface Forces; Academic Press: London, UK, 1985.
2. Beck, J. S.; Vartuli, J. C.; Roth, W. J.; Leonowicz, M. E.; Kresge, C. T.; Schmitt, K. D.; Chu, C. T. W.; Olson, D. H.; Sheppard, E. W.; McCullen, S. B.; Higgins, J. B.; Schlenker, J. L. A New Family of Mesoporous Molecular Sieves Prepared with Liquid Crystal Templates J. Am. Chem. Soc. 1992, 114, 10834
3. Ying, J. Y.; Mehnert, C. P.; Wong, M. S. Synthesis and Applications of Supramolecular-Templated Mesoporous Materials Angew. Chem., Int. Ed. 1999, 38, 56
4. Firouzi, A.; Atef, F.; Oertli, A. G.; Stucky, G. D.; Chmelka, B. F. Alkaline Lyotropic Silicate-Surfactant Liquid Crystals J. Am. Chem. Soc. 1997, 119, 3596
5. Patarin, J.; Lebeau, B.; Zana, R. Recent Advances in the Formation Mechanisms of Organized Mesoporous Materials Curr. Opin. Colloid Interface Sci. 2002, 7, 107
6. Baute, D.; Frydman, V.; Zimmermann, H.; Kababya, S.; Goldfarb, D. Properties of the Silica Layer during the Formation of MCM-41 Studied by EPR of a Silica-Bound Spin Probe J. Phys. Chem. B 2005, 109, 7807
7. Bhattacharya, A.; Mahanti, S. D. Self-Assembly of Ionic Surfactants and Formation of Mesostructures J. Phys.: Condens. Matter 2001, 13, 1413
8. Siperstein, F. R.; Gubbins, K. E. Phase Separation and Liquid Crystal Self-Assembly in Surfactant-Inorganic-Solvent Systems Langmuir 2003, 19, 2049
9. Gov, N.; Borukhov, I.; Goldfarb, D. Morphological Transitions during the Formation of Templated Mesoporous Materials: Theoretical Modeling Langmuir 2006, 22, 605
10. Siperstein, F. R.; Gubbins, K. E. Synthesis and Characterization of Templated Mesoporous Materials Using Molecular Simulation Mol. Simul. 2001, 27, 339
11. Patti, A.; Mackie, A. D.; Siperstein, F. R. Monte Carlo Simulation of Self-Assembled Ordered Hybrid Materials Langmuir 2007, 23, 6771
12. Patti, A.; Siperstein, F. R.; Mackie, A. D. Phase Behavior of Model Surfactants in the Presence of Hybrid Particles J. Phys. Chem. C 2007, 111, 16035
13. Schumacher, C.; Gonzalez, J.; Wright, P. A.; Seaton, N. A. Generation of Atomistic Models of Periodic Mesoporous Silica by Kinetic Monte Carlo Simulation of the Synthesis of the Material J. Phys. Chem. B 2006, 110, 319
14. Jorge, M.; Gomes, J. R. B.; Cordeiro, M. N. D. S; Seaton, N. A. Molecular Simulation of Silica/Surfactant Self-Assembly in the Synthesis of Periodic Mesoporous Silicas J. Am. Chem. Soc. 2007, 129, 15414
15. Jorge, M.; Gomes, J. R. B.; Cordeiro, M. N. D. S; Seaton, N. A. Molecular Dynamics Simulation of the Early Stages of the Synthesis of Periodic Mesoporous Silica J. Phys. Chem. B 2009, 113, 708
16. Jorge, M. Structure of Cationic Surfactant Micelles from Molecular Simulations of Self-Assembly J. Mol. Struct.: THEOCHEM 2010, 946, 88
17. Jorge, M. Molecular Dynamics Simulation of Self-Assembly of n -Decyltrimethylammonium Bromide Micelles Langmuir 2008, 24, 5714
18. Wu, R.; Deng, M.; Kong, B.; Yang, X. Coarse-Grained Molecular Dynamics Simulation of Ammonium Surfactant Self-Assemblies: Micelles and Vesicles J. Phys. Chem. B 2009, 113, 15010
19. Marrink, S. J; deVries, A. H; Mark, A. E. Coarse Grained Model for Semiquantitative Lipid Simulations J. Phys. Chem. B 2004, 108, 750
20. Marrink, S. J.; Risselada, H. J.; Yefimov, S.; Tieleman, D. P.; de Vries, A. H. The MARTINI Force Field: Coarse Grained Model for Biomolecular Simulations J. Phys. Chem. B 2007, 111, 7812
21. Sangwai, A. V.; Sureshkumar, R. Coarse-Grained Molecular Dynamics Simulations of the Sphere to Rod Transition in Surfactant Micelles Langmuir 2011, 27, 6628
22. Velinova, M.; Sengupta, D.; Tadjer, A. V.; Marrink, S. J. Sphere-to-Rod Transitions of Nonionic Surfactant Micelles in Aqueous Solution Modeled by Molecular Dynamics Simulations Langmuir 2011, 27, 14071
23. 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
24. Lindahl, E.; Hess, B.; Van Der Spoel, D. A Package for Molecular Simulation and Trajectory Analysis J. Mol. Model. 2001, 7, 306
25. Van der Spoel, D.; Lindahl, E.; Hess, B.; Groenhof, G.; Mark, A. E.; Berendsen, H. J. C. GROMACS: Fast, Flexible and Free J. Comput. Chem. 2005, 26, 1701
26. Hess, B.; Kutzner, C.; Van Der Spoel, D.; Lindahl, E. GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation J. Chem. Theory Comput. 2008, 4, 435
27. Hockney, R. W.; Goel, S. P. J. Quite High Resolution Computer Models of a Plasma J. Comput. Phys. 1974, 14, 148
28. Bussi, G.; Donadio, D.; Parrinelo, M. Canonical Sampling through Velocity Rescaling J. Chem. Phys. 2007, 126, 014101
29. Parrinelo, M.; Rahman, A. Polymorphic Transitions in Single Crystals: A New Molecular Dynamics Method J. Appl. Phys 1981, 52, 7182
30. Berendsen, H. J. C.; Postma, W. F.; van Gunsteren, J. P. M.; DiNola, A.; Haak, J. R. Molecular Dynamics with Coupling to an External Bath J. Phys. Chem. 1984, 81, 3684
31. Hess, B.; Bekker, H.; Berendsen, H. J. C.; Fraaije, J. G. E. M. LINCS: A Linear Constraint Solver for Molecular Simulations J. Comput. Chem. 1997, 18, 1463
32. D'Angelo, P.; Migliorati, V.; Guidoni, L. Hydration Properties of the Bromide Aqua Ion: The Interplay of First Principle and Classical Molecular Dynamics, and X-Ray Absorption Spectroscopy Inorg. Chem. 2010, 49, 4224
33. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The Missing Term in Effective Pair Potentials J. Phys. Chem. 1987, 91, 6269
34. Pereira, J. C. G.; Catlow, C. R. A.; Price, G. D. Ab Inition Studies of Silica-Based Clusters. Part I. Energies and Conformations of Simple Clusters J. Phys. Chem. A 1999, 103, 3252
35. Pereira, J. C. G.; Catlow, C. R. A.; Price, G. D. Molecular Dynamics Simulation of Methanolic and Ethanolic Silica-Based Sol-Gel Solutions at Ambient Temperature and Pressure J. Phys. Chem. A 2002, 106, 130
36. Gomes, J. R. B.; Cordeiro, M. N. D. S.; Jorge, M. Gas-Phase Molecular Structure and Energetics of Anionic Silicates Geochim. Cosmochim. Acta 2008, 72, 4421
37. Olsson, U.; Soderman, O.; Guering, P. Characterization of Micellar Aggregates in Viscoelastic Surfactant Solutions. A Nuclear Magnetic Resonance and light Scattering Study J. Phys. Chem. 1986, 90, 5223
38. Rao, U. R. K.; Manohar, C.; Valailikar, B. S.; Iyer, R. M. Micellar Chain Model for the origin of Viscoelasticity in Dilute Surfactant Solutions J. Phys. Chem. 1987, 91, 3286
39. Clausen, T. M.; Vinson, P. K.; Minter, J. R.; Davis, H. T.; Talmon, Y.; Miller, W. G. Viscoelastic Micellar Solutions: Microscopy and Rheology J. Phys. Chem. 1992, 96, 474
40. Martinez, L.; Andrade, R.; Birgin, E. G.; Martinez, J. M. PACKMOL: A Package for Building Initial Configurations for Molecular Dynamics Simulations J. Comput. Chem. 2009, 30, 2157
41. Ekwall, P.; Mandell, L.; Solyom, P. The Aqueous Cetyl Trimethylammonium Bromide Solutions J. Colloid Interface Sci. 1971, 35, 519
42. Atik, S. S.; Thomas, J. K. Photoprocesses in Cationic Microemulsion Systems J. Am. Chem. Soc. 1981, 103, 4367
43. Lianos, P.; Zana, R. Fluorescence Probe Studies of the Effect of Concentration on the State of Aggregation of Surfactants in Aqueous Solution J. Colloid Interface Sci. 1981, 84, 100
44. Quirion, F.; Magid, L. J. Growth and Counterion Binding of Cetyltrimethylammonium Bromide Aggregates at 25 C: A Neutron and light Scattering Study J. Phys. Chem. 1986, 90, 5435
45. Berr, S.; Jones, R. R. M.; Johnson, J. S., Jr. Effect of Counterion on the size and Charge of Alkyltrimethylammonium Halide Micelles as a Function of Chain Length and Concentration as Determined by Small-Angle Neutron Scattering J. Phys. Chem. 1992, 96, 5611
46. Hansson, P.; Jonsson, B.; Strom, C.; Soderman, O. Determination of Micellar Aggregation Numbers in Dilute Surfactant Systems with the Fluorescence Quenching Method J. Phys. Chem. B 2000, 104, 3496
47. Ribeiro, A. C. F.; Lobo, V. M. M.; Valente, A. J. M.; Azevedo, E. F. G.; Miguel, M. G.; Burrows, H. D. Transport Properties of Alkyltrimethylammonium Bromide Surfactants in Aqueous Solutions Colloid Polym. Sci. 2004, 283, 277
48. Hoshen, J.; Kopelman, R. Percolation and Cluster Distribution. I. Cluster Multiple Labeling Technique and Critical Concentration Algorithm Phys. Rev. B 1976, 14, 3438
49. Iler, R. K. The Chemistry of Silica: Solubility, Polymerization, Colloid and Surface Properties, and Biochemistry; Wiley: New York, 1979.
50. Hargreaves, R.; Bowron, D. T.; Edler, K. Atomistic Structure of a Micelle in Solution Determined by Wide Q -Range Neutron Diffraction J. Am. Chem. Soc. 2011, 133, 16524
51. Aswal, V. K.; Goyal, P. S. Role of Different Couterions and Size of Micelle in Concentration Dependence Micellar Structure of Ionic Surfactants Chem. Phys. Lett. 2003, 368, 59
52. Tandford, C. The Hydrophobic Effect: Formation of Micelles and Biological Membranes; Wiley, New York, 1980.
53. Husson, F. R.; Luzatti, V. The Structure of the Micellar Solutions of Some Amphiphilic Compounds in Pure Water as Determined by Absolute Small-Angle X-Ray Scattering Techniques J. Phys. Chem. 1964, 68, 3504
54. Lindblom, G.; Lindman, B.; Mandell, L. Effect of Micellar Shape and Solubilization on Counter-Ion Binding Studied by 81Br NMR J. Colloid Interface Sci. 1973, 42, 400
55. Backlund, S.; Holland, H.; Kjammen, O. J.; Ljosland, E. An Ultrasonic Study of Sphere to Rod Transitions in Aqueous Solutions of Hexadecyltrimethylammonium Bromide Acta Chem. Scand., Ser. A 1982, 36, 698
56. Hayashi, S.; Ikeda, S. Micelle Size and Shape of Sodium Dodecyl Sulfate in Concentrated Sodium Chloride Solutions J. Phys. Chem. 1980, 84, 744
57. Ozeki, S.; Ikeda, S. The Sphere-Rod Transition of Micelles and the Two-Step Micellization of Dodecyltrimethylammonium Bromide in Aqueous NaBr Solutions J. Colloid Interface Sci. 1982, 87, 424
58. Ozeki, S.; Ikeda, S. The Sphere-Rod Transition of micelles of dodecyldimethylammonium Bromide in Aqueous Solutions, and the Effects of Counterion Binding on the Micelle Size, Shape and Structure Colloid Polym. Sci. 1984, 262, 409
59. Ikeda, S. In Surfactants in Solutions; Mittal, K. L.; Lindman, B., Eds.; Plenum Press: New York, 1984; Vol. 2; p 825.
60. Harada, S.; Fujita, N.; Sano, T. Kinetic Studies of the Sphere-Rod Transition of Micelles J. Am. Chem. Soc. 1988, 110, 8710
61. Griffiths, I. M.; Breward, C. J. W.; Colegate, D. M.; Dellar, P. J.; Howell, P. D.; Bain, C. D. A New Pathway for the Re-Equilibration of Micellar Surfactant Solutions Soft Matter 2013, 9, 853-863
62. Šefčík, J.; McCormick, A. V. Thermochemistry of Aqueous Silicate Solution Precursors to Ceramics AIChE J. 1997, 43, 2773