Molecular dynamics study of the adsorption of anionic surfactant in a nonionic polymer brush

Journal of Molecular Modeling

Volumn 20, Issue 6, 2014, Pages

  Wang, Hua ^a   Zhang, Heng ^a   Yuan, Shiling ^a   Liu, Chengbu ^a   Xu, Zhen ^b  

^a SHANDONG UNIVERSITY   (China)

^b QILU UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

Hydrophobic interaction; Molecular dynamics simulation; Polymer brush; Surfactant

Indexed keywords

ANIONIC SURFACTANT; DODECYL SULFATE SODIUM; HYDROCARBON; MACROGOL; POLYMER;

ADSORPTION; ARTICLE; FILM; MICELLE; MOLECULAR DYNAMICS; PRIORITY JOURNAL;

EID: 84901560199     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-014-2267-8     Document Type: Article

References (40)

1. Currie EPK, Norde W, Stuart MAC (2003) Tethered polymer chains: surface chemistry and their impact on colloidal and surface properties. Adv Colloid Interface Sci 100-102:205-265
2. Mei Y, Sharma G, Lu Y, Ballauff M, Drechsler M, Irrgang T, Kempe R (2005) High catalytic activity of platinum nanoparticles immobilized on spherical polyelectrolyte brushes. Langmuir 21:12229-12234 (Pubitemid 43037187)
3. Zhang Z, Ma H, Hausner DB, Chilkoti A, Beebe TP (2005) Pretreatment of amphiphilic comb polymer surfaces dramatically affects protein adsorption. Biomacromolecules 6:3388-3396 (Pubitemid 41764103)
4. Zhou Y, Liedberg B, Gorochovceva N, Makuska R, Dedinaite A, Claesson PM (2007) Chitosan-N-poly(ethylene oxide) brush polymers for reduced nonspecific protein adsorption. J Colloid Interface Sci 305:62-71 (Pubitemid 44737539)
5. Elbert DL, Hubbell JA (1998) Self-assembly and steric stabilization at heterogeneous, biological surfaces using adsorbing block copolymers. Chem Biol 5:177-183 (Pubitemid 28167285)
6. Pettersson T, Naderi A, Makuska R, Claesson PM (2008) Lubrication properties of bottle-brush polyelectrolytes: an AFM study on the effect of side chain and charge density. Langmuir 24:3336-3347 (Pubitemid 351549174)
7. Yoshikawa J, Lewis JA (2009) Comb polymer architecture, ionic strength, and particle size effects on the BaTiO3 suspension stability. J Am Ceram Soc 92:S42-S49
8. Konradi R, Rühe J (2005) Binding of oppositely charged surfactants to poly(methacrylic acid) brushes. Macromolecules 38:6140-6151 (Pubitemid 41048627)
9. Samokhina L, Schrinner M, Ballauff M (2007) Binding of oppositely charged surfactants to spherical polyelectrolyte brushes: a study by cryogenic transmission electron microscopy. Langmuir 23:3615-3619 (Pubitemid 46581885)
10. Cong Y, Gunari N, Zhang B, Janshoff A, Schmidt M (2009) Hierarchical structure formation of cylindrical brush polymer=surfactant complexes. Langmuir 25:6392-6397
11. Péron N, Campbell RA, Nylander T (2008) Competitive adsorption of neutral comb polymers and sodium dodecyl sulfate at the air/water interface. J Phys Chem B 112:7410-7419
12. Ishikubo A, Mays J, Tirrell M (2008) Behavior of cationic surfactants in poly(styrene sulfonate) brushes. Ind Eng Chem Res 47:6426-6433
13. Linse P, Claesson PM (2009) Modeling of bottle-brush polymer adsorption onto mica and silica surfaces. Macromolecules 42:6310-6318
14. Naderi A, Iruthayaraj J, Pettersson T, Makuska R, Claesson PM (2008) Effect of polymer architecture on the adsorption properties of a nonionic polymer. Langmuir 24:6676-6682
15. Naderi A, Makuška R, Claesson PM (2008) Interactions between bottle-brush polyelectrolyte layers: effects of ionic strength and oppositely charged surfactant. J Colloid Interface Sci 323:191-202
16. Vos WM, Biesheuvel PM, de Keizer A, Kleijn JM, Stuart MAC (2009) Adsorption of anionic surfactants in a nonionic polymer brush: experiments, comparison with mean-field theory, and implications for brush-particle interaction. Langmuir 25:9252-9261
17. Zhou P, Brown W (1990) Static and dynamic properties of poly(ethylene oxide) in methanol. Macromolecules 23:11131-11139
18. Varga I, Mészáros R, Makuška R, Claesson PM, Gilányi T (2009) Effect of graft density on the nonionic bottle brush polymer/surfactant interaction. Langmuir 25:11383-11389
19. Claesson PM, Makuska R, Varga I, Meszaros R, Titmuss S, Linse P, Pedrsen JS, Stubenrauch C (2010) Bottle-brush polymers: adsorption at surfaces and interaction with surfactants. Adv Colloid Interface 155:50-57
20. Moglianetti M, Campbell RA, Nylander T, Varga I, Mohanty B, Claesson PM, Makuška R, Titmuss S (2009) Interaction of sodium dodecyl sulfate and high charge density comb polymers at the silica/water interface. Soft Matter 5:3646-3656
21. Liu Q, Yuan S, Yan H, Zhao X (2012) Mechanism of oil detachment from a silica surface in aqueous surfactant solutions: molecular dynamics simulations. J Phys Chem B 116:2867-2875
22. Yuan S, Ma L, Zhang X, Zheng L (2006) Molecular dynamics studies on monolayer of cetyltrimethylammonium bromide surfactant formed at the air/water interface. Colloids Surf A 289:1-9 (Pubitemid 44441869)
23. Benková Z, Szefczyk B, Cordeiro MNDS (2011) Molecular dynamics study of hydrated poly(ethylene oxide) chains grafted on siloxane surface. Macromolecules 44:3639-3648
24. Rossi G, Elliott IG, Ala-Nissila T, Faller R (2011) Molecular dynamics study of a MARTINI coarse-grained polystyrene brush in good solvent: structure and dynamics. Macromolecules 44:563-571
25. Shang BZ, Wang Z, Larson RG (2008) Molecular dynamics simulation of interactions between a sodium dodecyl sulfate micelle and a poly(ethylene oxide) polymer. J Phys Chem B 112:2888-2900
26. Darvas M, Gilányi T, Jedlovszky P (2011) Competitive adsorption of surfactants and polymers at the free water surface. a computer simulation study of the sodium dodecyl sulfate-poly(ethylene oxide) system. J Phys Chem B 115:933-944
27. Wang H, Zhang H, Liu C, Yuan S (2012) Coarse-grained molecular dynamics simulation of self-assembly of polyacrylamide and sodium dodecylsulfate in aqueous solution. J Colloid Interface Sci 386:205-211
28. Cao Q, Zuo C, Li L (2011) Electrostatic binding of oppositely charged surfactants to spherical polyelectrolyte brushes. Phys Chem Chem Phys 13:9706-9715
29. Hantal G, Pártay LB, Varga I, Jedlovszky P, Gilányi T (2007) Counterion and surface density dependence of the adsorption layer of ionic surfactants at the vapor-aqueous solution interface: a Computer simulation study. J Phys Chem B 111:1769-1774 (Pubitemid 46384270)
30. Schuler LD, Daura X, van Gaunsteren WF (2001) An improved GROMOS96 force field for aliphatic hydrocarbons in the condensed phase. J Comput Chem 22:1205-1218 (Pubitemid 32662797)
31. Bruce CD, Berkowitz ML, Perera L, Forbes MDE (2002) Molecular dynamics simulation of sodium dodecyl sulfate micelle in water: micellar structural characteristics and counterion distribution. J Phys Chem B 106:3788-3793 (Pubitemid 35290175)
32. Spoel DV, van Buuren AR, Apol E, Meulenhoff PJ, Tieleman DP, Sijbers A, Feenstra K (2009) Gromacs User Manual, version 4.0; Gromacs: Groningen, The Netherlands, www.Gromacs.org
33. Warne MR, Allan NL, Cosgrove T (2000) Computer simulation of water molecules at kaolinite and silica surfaces. Phys Chem Chem Phys 2:3663-3668
34. Berendsen HJC, Grigera JR, Straatsma TP (1987) The missing term in effective pair potentials. J Phys Chem B 91:6269-6271
35. Hess B, Bekker H, Berendsen HJC, Fraaije JGEM (1997) LINCS: a linear constraint solver for molecular simulations. J Comput Chem 18:1463-1472 (Pubitemid 127637344)
36. Essman U, Perera L, Berkowitz ML, Darden T, Lee H, Pedersen LG (1995) A smooth particle mesh ewald method. J Chem Phys 103:8577-8593
37. Berendsen HJC, Postma JPM, van Gunsteren WF, Dinola A, Haak JR (1984) Molecular dynamics with coupling to an external bath. J Chem Phys 81:3684-3690
38. Humphrey W, Dalke A, Schulten K (1996) VMD: Visual molecular dynamics. J Mol Graph 14:33-38 (Pubitemid 26152973)
39. Gao J, Ge W, Hu G, Li J (2005) From homogeneous dispersion to micelles a molecular dynamics simulation on the compromise of the hydrophilic and hydrophobic effects of sodium dodecyl sulfate in aqueous solution. Langmuir 21:5223-5229 (Pubitemid 40795351)
40. Gao Z, Wasylishen RE, Kwak JCI (1991) Distribution equilibrium of poly(ethylene oxide) in sodium dodecyl sulfate micellar solutions: an NMR paramagnetic relaxation study. J Phys Chem 95:462-467