Molecular dynamics simulation of SDS and CTAB micellization and prediction of partition equilibria with COSMOmic

Langmuir

Volumn 29, Issue 37, 2013, Pages 11582-11592

  Storm, Sandra ^a   Jakobtorweihen, Sven ^a   Smirnova, Irina ^a   Panagiotopoulos, Athanassios Z ^b  

^a HAMBURG UNIVERSITY OF TECHNOLOGY   (Germany)

^b Princeton University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

IONIC SURFACTANTS; MICELLAR STRUCTURES; MICELLE STRUCTURE; MOLECULAR DYNAMICS SIMULATIONS; MONOMER CONCENTRATION; OPTIMIZATION CRITERIA; PARTITION BEHAVIORS; PARTITION COEFFICIENT;

ACETONE; CATIONIC SURFACTANTS; MOLECULAR DYNAMICS; OPTIMIZATION; SODIUM DODECYL SULFATE;

MICELLES;

EID: 84884260474     PISSN: 07437463     EISSN: 15205827     Source Type: Journal    
DOI: 10.1021/la402415b     Document Type: Article

References (60)

1. Mehling, T.; Kloss, L.; Ingram, T.; Smirnova, I. Partition Coefficients of Ionizable Solutes in Mixed Nonionic/Ionic Micellar Systems Langmuir 2012, 29, 1035-1044
2. Ingram, T.; Storm, S.; Kloss, L.; Mehling, T.; Jakobtorweihen, S.; Smirnova, I. Prediction of Micelle/Water and Liposome/Water Partition Coefficients Based on Molecular Dynamics Simulations, COSMO-RS, and COSMOmic Langmuir 2013, 29, 3527-3537
3. Mehling, T.; Ingram, T.; Storm, S.; Bobe, U.; Liu, F.; Michel, M.; Smirnova, I. Estimation of LPC/water partition coefficients using molecular modeling and micellar liquid chromatography Colloids Surf., A 2013, 431, 105-113
4. MacKerell, A. D. Molecular Dynamics Simulation Analysis of a Sodium Dodecyl Sulfate Micelle in Aqueous Solution: Decreased Fluidity of the Micelle Hydrocarbon Interior J. Phys. Chem. 1995, 99, 1846-1855
5. Bruce, C. D.; Berkowitz, M. L.; Perera, L.; Forbes, M. D. E. Molecular Dynamics Simulation of Sodium Dodecyl Sulfate Micelle in Water: Micellar Structural Characteristics and Counterion Distribution J. Phys. Chem. B 2002, 106, 3788-3793 (Pubitemid 35290175)
6. Gao, J.; Ge, W.; Hu, G.; Li, J. From Homogeneous Dispersion to MicellesA Molecular Dynamics Simulation on the Compromise of the Hydrophilic and Hydrophobic Effects of Sodium Dodecyl Sulfate in Aqueous Solution Langmuir 2005, 21, 5223-5229 (Pubitemid 40795351)
7. Sammalkorpi, M.; Sanders, S.; Panagiotopoulos, A. Z.; Karttunen, M.; Haataja, M. Simulations of Micellization of Sodium Hexyl Sulfate J. Phys. Chem. B 2011, 115, 1403-1410
8. Sanders, S. A.; Sammalkorpi, M.; Panagiotopoulos, A. Z. Atomistic Simulations of Micellization of Sodium Hexyl, Heptyl, Octyl, and Nonyl Sulfates J. Phys. Chem. B 2012, 116, 2430-2437
9. Piotrovskaya, E. M.; Vanin, A. A.; Smirnova, N. A. Molecular dynamics simulation of micellar aggregates in aqueous solution of hexadecyl trimethylammonium chloride with different additives Mol. Phys. 2006, 104, 3645-3651 (Pubitemid 47226634)
10. Sammalkorpi, M.; Karttunen, M.; Haataja, M. Structural Properties of Ionic Detergent Aggregates: A Large-Scale Molecular Dynamics Study of Sodium Dodecyl Sulfate J. Phys. Chem. B 2007, 111, 11722-11733 (Pubitemid 350010875)
11. LeBard, D. N.; Levine, B. G.; Mertmann, P.; Barr, S. A.; Jusufi, A.; Sanders, S.; Klein, M. L.; Panagiotopoulos, A. Z. Self-assembly of coarse-grained ionic surfactants accelerated by graphics processing units Soft Matter 2012, 8, 2385
12. Catá, G. F.; Rojas, H. C.; Gramatges, A. P.; Zicovich-Wilson, C. M.; álvarez, L. J.; Searle, C. Initial structure of cetyltrimethylammonium bromide micelles in aqueous solution from molecular dynamics simulations Soft Matter 2011, 7, 8508
13. Wang, Y.; Larsson, D. S. D.; van der Spoel, D. Encapsulation of Myoglobin in a Cetyl Trimethylammonium Bromide Micelle in Vacuo: A Simulation Study Biochemistry 2009, 48, 1006-1015
14. Klamt, A.; Huniar, U.; Spycher, S.; Keldenich, J. COSMOmic: A Mechanistic Approach to the Calculation of Membrane-Water Partition Coefficients and Internal Distributions within Membranes and Micelles J. Phys. Chem. B 2008, 112, 12148-12157
15. Klamt, A. Conductor-like Screening Model for Real Solvents: A New Approach to the Quantitative Calculation of Solvation Phenomena J. Phys. Chem. 1995, 99, 2224-2235
16. Klamt, A.; Jonas, V.; Bürger, T.; Lohrenz, J. C. W. Refinement and Parametrization of COSMO-RS J. Phys. Chem. A 1998, 102, 5074-5085 (Pubitemid 128576384)
17. Klamt, A.; Eckert, F. COSMO-RS: a novel and efficient method for the a priori prediction of thermophysical data of liquids Fluid Phase Equilib. 2000, 172, 43-72 (Pubitemid 32472209)
18. Klamt, A.; Eckert, F.; Diedenhofen, M. Prediction or partition coefficients and activity coefficients of two branched compounds using COSMOtherm Fluid Phase Equilib. 2009, 285, 15-18
19. Klamt, A.; Eckert, F.; Arlt, W. COSMO-RS: An Alternative to Simulation for Calculating Thermodynamic Properties of Liquid Mixtures Annu. Rev. Chem. Biomol. Eng. 2010, 1, 101-122
20. Klamt, A. The COSMO and COSMO-RS solvation models Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2011, 1, 699-709
21. Mokrushina, L.; Buggert, M.; Smirnova, I.; Arlt, W.; Schomäcker, R. COSMO-RS and UNIFAC in Prediction of Micelle/Water Partition Coefficients Ind. Eng. Chem. Res. 2007, 46, 6501-6509 (Pubitemid 47598384)
22. Pronk, S.; Pall, S.; Schulz, R.; Larsson, P.; Bjelkmar, P.; Apostolov, R.; Shirts, M. R.; Smith, J. C.; Kasson, P. M.; van der Spoel, D.; Hess, B.; Lindahl, E. GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 2013, 29, 845-854
23. 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, 1701-1718 (Pubitemid 43076182)
24. MacKerell, A. D.; Brooks, B.; Brooks, C. L., III; Nilsson, L.; Roux, B.; Won, Y.; Karplus, M. CHARMM: The Energy Function and Its Parameterization. In Encyclopedia of Computational Chemistry; John Wiley and Sons, Ltd.: 2002.
25. Pastor, R. W.; Mackerell, A. D. Development of the CHARMM Force Field for Lipids J. Phys. Chem. Lett. 2011, 2, 1526-1532
26. Klauda, J. B.; Venable, R. M.; Freites, J. A.; O'Connor, J. W.; Tobias, D. J.; Mondragon-Ramirez, C.; Vorobyov, I.; MacKerell, A. D.; Pastor, R. W. Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types J. Phys. Chem. B 2010, 114, 7830-7843
27. Horinek, D.; Mamatkulov, S. I.; Netz, R. R. Rational design of ion force fields based on thermodynamic solvation properties J. Chem. Phys. 2009, 130, 124507
28. Martyna, G. J.; Tuckerman, M. E.; Tobias, D. J.; Klein, M. L. Explicit reversible integrators for extended systems dynamics Mol. Phys. 1996, 87, 1117-1157 (Pubitemid 126453963)
29. Nosé, S.; Klein, M. Constant pressure molecular dynamics for molecular systems Mol. Phys. 1983, 50, 1055-1076
30. Parrinello, M. Polymorphic transitions in single crystals: A new molecular dynamics method J. Appl. Phys. 1981, 52, 7182
31. Durell, S. R.; Brooks, B. R.; Ben-Naim, A. Solvent-Induced Forces between Two Hydrophilic Groups J. Phys. Chem. 1994, 98, 2198-2202
32. 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.; Wiórkiewicz-Kuczera, J.; Yin, D.; Karplus, M. All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins † J. Phys. Chem. B 1998, 102, 3586-3616 (Pubitemid 128576688)
33. Essmann, U.; Perera, L.; Berkowitz, M. L.; Darden, T.; Lee, H.; Pedersen, L. G. A smooth particle mesh Ewald method J. Chem. Phys. 1995, 103, 8577
34. 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
35. Hess, B. P-LINCS: A Parallel Linear Constraint Solver for Molecular Simulation J. Chem. Theory Comput. 2008, 4, 116-122
36. Piggot, T. J.; Piñeiro, á.; Khalid, S. Molecular Dynamics Simulations of Phosphatidylcholine Membranes: A Comparative Force Field Study J. Chem. Theory Comput. 2012, 8, 4593-4609
37. COSMOlogic GmbH & Co. KG-cosmologic.de. COSMOlogic, computational chemistry and fluid phase thermodynamics from chemical engineering to life science; http://www.cosmologic.de/index.php (accessed 27 May 2013).
38. Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Electronic structure calculations on workstation computers: The program system turbomole Chem. Phys. Lett. 1989, 162, 165-169
39. Schäfer, A.; Huber, C.; Ahlrichs, R. Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr J. Chem. Phys. 1994, 100, 5829
40. Perdew, J. P. Density-functional approximation for the correlation energy of the inhomogeneous electron gas Phys. Rev. B: Condens. Matter Mater. Phys. 1986, 8822-8824
41. Becke, A. D. Density-functional exchange-energy approximation with correct asymptotic behavior Phys. Rev. A: At., Mol., Opt. Phys. 1988, 3098-3100
42. Eichkorn, K.; Treutler, O.; Oehm, H.; Haeser, M.; Ahlrichs, R. TZVP Chem. Phys. Lett. 1995, 652-660
43. HyperChem. HyperChem Profesional Overview; http://www.hyper.com/?TabId= 361 (accessed 29 May 2013).
44. Buggert, M.; Cadena, C.; Mokrushina, L.; Smirnova, I.; Maginn, E. J.; Arlt, W. COSMO-RS Calculations of Partition Coefficients: Different Tools for Conformation Search Chem. Eng. Technol. 2009, 32, 977-986
45. Jakobtorweihen, S.; Ingram, T.; Smirnova, I. Combination of COSMOmic and molecular dynamics simulations for the calculation of membrane-water partition coefficients J. Comput. Chem. 2013, 34 (15) 1332-1340
46. Ingram, T.; Gerlach, T.; Mehling, T.; Smirnova, I. Extension of COSMO-RS for monoatomic electrolytes: Modeling of liquid-liquid equilibria in presence of salts Fluid Phase Equilib. 2012, 314, 29-37
47. Eisenhaber, F.; Lijnzaad, P.; Argos, P.; Sander, C.; Scharf, M. The double cubic lattice method: Efficient approaches to numerical integration of surface area and volume and to dot surface contouring of molecular assemblies J. Comput. Chem. 1995, 16, 273-284
48. Aguiar, H. B. de; Strader, M. L.; Beer, A. G. F. de; Roke, S. Surface Structure of Sodium Dodecyl Sulfate Surfactant and Oil at the Oil-in-Water Droplet Liquid/Liquid Interface: A Manifestation of a Nonequilibrium Surface State J. Phys. Chem. B 2011, 115 (12) 2970-2978
49. Umlong, I.; Ismail, K. Micellization behaviour of sodium dodecyl sulfate in different electrolyte media Colloids Surf., A 2007, 299 (1-3) 8-14 (Pubitemid 46441813)
50. Wu, C.; Zhou, S. Effects of surfactants on the phase transition of poly(N-isopropylacrylamide) in water J. Polym. Sci., Part B: Polym. Phys. 1996, 34 (9) 1597-1604
51. Ruiz, C. C.; Aguiar, J. Interaction, Stability, and Microenvironmental Properties of Mixed Micelles of Triton X100 and n -Alkyltrimethylammonium Bromides: Influence of Alkyl Chain Length Langmuir 2000, 16, 7946-7953
52. Mata, J.; Varade, D.; Bahadur, P. Aggregation behavior of quaternary salt based cationic surfactants Thermochim. Acta 2005, 428 (1-2) 147-155 (Pubitemid 40385687)
53. Bogusz, S.; Venable, R. M.; Pastor, R. W. Molecular Dynamics Simulations of Octyl Glucoside Micelles: Structural Properties J. Phys. Chem. B 2000, 104, 5462-5470
54. Salaniwal, S.; Cui, S. T.; Cochran, H. D.; Cummings, P. T. Molecular Simulation of a Dichain Surfactant/Water/Carbon Dioxide System. 1. Structural Properties of Aggregates Langmuir 2001, 17, 1773-1783 (Pubitemid 35327883)
55. Moroi, Y. Micelles: Theoretical and applied aspects; Plenum Press: New York, 1992.
56. Zana, R. Dynamics of surfactant self-assemblies: Micelles, microemulsions, vesicles, and lyotropic phases; Taylor & Francis/CRC Press: Boca Raton, FL, 2005.
57. Anachkov, S. E.; Danov, K. D.; Basheva, E. S.; Kralchevsky, P. A.; Ananthapadmanabhan, K. P. Determination of the aggregation number and charge of ionic surfactant micelles from the stepwise thinning of foam films Adv. Colloid Interface Sci. 2012, 183-184, 55-67
58. Padalkar, K.; Gaikar, V.; Aswal, V. Small angle neutron scattering studies of mixed micelles of sodium cumene sulphonate with cetyl trimethylammonium bromide and sodium dodecyl sulphate Pramana 2008, 71, 953-957
59. Sánchez, F. G.; Ruiz, C. C. Intramicellar energy transfer in aqueous CTAB solutions J. Lumin. 1996, 69, 179-186
60. Palazzesi, F.; Calvaresi, M.; Zerbetto, F. A molecular dynamics investigation of structure and dynamics of SDS and SDBS micelles Soft Matter 2011, 7, 9148