Molecular Dynamics Simulation of Effect of Salt on the Compromise of Hydrophilic and Hydrophobic Interactions in Sodium Dodecyl Sulfate Micelle Solutions

Abstract

Abstract: The presence of salt has a profound effect on the size,shape and structure of sodium dodecyl sulfate(SDS)micelles.There have been a great number of experiments on SDS micelles in the presence and absence of salt to study this complex problem.Unfortunately,it is not clear yet how electrolyte ions influence the structure of micelles.By describing the compromise between dominant mechanisms,a simplified atomic model of SDS in presence of salt has been developed and the molecular dynamics(MD)simulations of two series of systems with different concentrations of salt and charges of ion have been performed.Polydispersity of micelle size is founded at relatively high concentration of SDS and low charge of cation.Although the counterion pairs with head groups are formed,the transition of micelle shape is not observed because the charge of cation is not enough to neutralize the polar of micelle surface.

Key words: molecular dynamics simulation, compromise, sodium dodecyl sulfate, salt, micelle

摘要： The presence of salt has a profound effect on the size,shape and structure of sodium dodecyl sulfate(SDS)micelles.There have been a great number of experiments on SDS micelles in the presence and absence of salt to study this complex problem.Unfortunately,it is not clear yet how electrolyte ions influence the structure of micelles.By describing the compromise between dominant mechanisms,a simplified atomic model of SDS in presence of salt has been developed and the molecular dynamics(MD)simulations of two series of systems with different concentrations of salt and charges of ion have been performed.Polydispersity of micelle size is founded at relatively high concentration of SDS and low charge of cation.Although the counterion pairs with head groups are formed,the transition of micelle shape is not observed because the charge of cation is not enough to neutralize the polar of micelle surface.

关键词: molecular dynamics simulation, compromise, sodium dodecyl sulfate, salt, micelle

GAO Jian, REN Ying, GE Wei. Molecular Dynamics Simulation of Effect of Salt on the Compromise of Hydrophilic and Hydrophobic Interactions in Sodium Dodecyl Sulfate Micelle Solutions[J]. , 2009, 17(4): 654-660.

高健, 任瑛, 葛蔚. Molecular Dynamics Simulation of Effect of Salt on the Compromise of Hydrophilic and Hydrophobic Interactions in Sodium Dodecyl Sulfate Micelle Solutions[J]. CIESC Journal, 2009, 17(4): 654-660.

References

1 Jönsson,B.,Lindman,B.,Holmberg,K.,Kronberg,B.,Surfactants and Polymers in Aqueous Solution,John Wiley,Chichester(1998).
2 Li,J.,Kwauk,M.,“Exploring complex system in chemical engineering—The multi-scale methodology”,Chem.Eng.Sci.,58, 521-535(2003).
3 von Berlepsch,H.,Stähler,K.,Zana,R.,“Micellar properties of sodium sulfopropyl alkyl maleates in aqueous solution.A time-resolved fluorescence quenching study”,Langmuir,12, 5033-5041(1996).
4 Gurtovenko,A.A.,Miettinen,M.,Karttunen,M.,Vattulainen,I., “Effect of monovalent salt on cationic lipid membranes as revealed by molecular dynamics simulations”,J.Phys.Chem.B,109, 21126-21134(2005).
5 Tanford,C.,“Theory of micelle formation in aqueous solutions”,J. Phys.Chem.,78,2469-2479(1974).
6 Rharbi,Y.,Chen,L.,Winnik,M.A.,“Exchange mechanisms for sodium dodecyl sulfate micelles:high salt concentration”,J.Am.Chem. Soc.,126,6025-6034(2004).
7 Bales,B.L.,Messina,L.,Vidal,A.,Peric,M.,Nascimento,O.R., “Precision relative aggregation number determinations of SDS micelles using a spin probe.A model of micelle surface hydration”,J. Phys.Chem.B,102,10347-10358(1998).
8 Bezzobotnov,V.Y.,Borbely,S.,Cser,L.,Farago,B.,Gladkih,I.A., Ostanevich,Y.M.,“Temperature and concentration dependence of properties of sodium dodecyl sulfate micelles determined from small angle neutron scattering experiments”,J.Phys.Chem.,92,5738-5743 (1988).
9 Quina,F.H.,Nassar,P.M.,Bonilha,J.B.S.,Bales,B.L.,“Growth of sodium dodecyl sulfate micelles with detergent concentration”,J. Phys.Chem.,99,170Å8-170Å1(1995).
10 Ikeda,S.,Hayashi,S.,Imae,T.,“Rodlike micelles of sodium dodecyl sulfate in concentrated sodium halide solutions”,J.Phys.Chem., 85,106-112(1981).
11 Almgren,M.,Gimel,J.C.,Wang,K.,Karlsson,G.,Edwards,K.,Brown,W.,Mortensen,K.,“SDS micelles at high ionic strength.A light scattering,neutron scattering,fluorescence quenching,and CryoTEM investigation”,J.Colloid Interface Sci.,202,222-231 (1998).
12 Bergström,M.,Pedersen,J.S.,“Structure of pure SDS and DTAB micelles in brine determined by small-angle neutron scattering (SANS)”,Phys.Chem.Chem.Phys.,1,4437-4446(1999).
13 Warr,G.G.,Grieser,F.,“Determination of micelle size and polydispersity by fluorescence quenching.Theory and numerical results”,J. Chem.Soc.,Faraday Trans.,82,1813-1828(1986).
14 Siemiarczuk,A.,Ware,W.R.,Liu,Y.S.,“A novel method for determining size distributions in polydisperse micelle systems based on the recovery of fluorescence lifetime distributions”,J.Phys.Chem., 97,8082-8091(1993).
15 Reekmans,S.,Bernik,D.,Gehlen,M.,van Stam,J.,Van der Auweraer,M.,de Schryver,F.C.,“Change in the micellar aggregation number or in the size distribution? A dynamic fluorescence quenching study of aqueous cetyltrimethylammonium chloride”,Langmuir, 9,2289-2296(1993).
16 Mazer,N.A.,Benedek,G.B.,Carey,M.C.,“An investigation of the micellar phase of sodium dodecyl sulfate in aqueous sodium chloride solutions using quasielastic light scattering spectroscopy”,J. Phys.Chem.,80,1075-1085(1976).
17 Cabane,B.,Duplessix,R.,Zemb,T.,“High-resolution neutron-scattering on ionic surfactant micelles-SDS in water”,J.Phys., 46,2161-2178(1985).
18 Bhaskar,D.G.,van Stam,J.,de Schryver,F.C.,“Are aqueous sodium dodecyl sulfate micelles in the presence of added salt polydisperse? A time-resolved fluorescence quenching study with global analysis”, Langmuir,13,1957-1963(1997).
19 Keiper,J.,Romsted,L.S.,Yao,J.,Soldi,V.,“Interfacial compositions of cationic and mixed non-ionic micelles by chemical trapping: A new method for characterizing the properties of amphiphilic aggregates”,Coll.Surf.A,176,53-67(2001).
20 Gao,J.,Ge,W.,Hu,G.H.,Li,J.H.,“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(2005).
21 Salaniwal,S.,Cui,S.T.,Cochran,H.D.,Cummings,P.T.,“Molecular simulation of a dichain surfactant/water/carbon dioxide system(I) structural properties of aggregates”,Langmuir,17,1773-1783(2001).
22 Brown,D.,Clarke,J.H.R.,“A molecular dynamics study of chain configurations in n-alkane-like liquids”,J.Chem.Phys.,100,1684-1692 (1994).
23 Salaniwal,S.,Cui,S.T.,Cummings,P.,Cochran,H.D.,“Self-assembly of reverse micelles in water/surfactant/carbon dioxide systems by molecular simulation”,Langmuir,15,5188-5192(1999).
24 Allen,M.P.,Tildesley,D.J.,Computer Simulation of Liquids,Clarendon Press,Oxford(1987).
25 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,106,3788-3793(2002).
26 Rapaport,D.C.,The Art of Molecular Dynamics Simulation,Cambridge University Press,Cambridge(1995).
27 Maiti,P.K.,Lansac,Y.,Glaser,M.A.,Clark,N.A.,“Self-assembly in surfactant oligomers:A coarse-grained description through molecular dynamics simulations”,Langmuir,18,1908-1918(2002).
28 Almgren,M.,Lofroth,J.E.,“Determination of micelle aggregation numbers and micelle fluidities from time-resolved fluorescence quenching studies”,J.Colloid Interface Sci.,81,486-499(1981).
29 Hall,D.G.,“Polydispersity of sodium dodecyl sulfate(SDS)micelles”,Langmuir,15,3483-3485(1999).
30 Ranganathan,R.,Peric,M.,Bales,B.L.,“Time-resolved fluorescence quenching measurements of the aggregation numbers of normal sodium alkyl sulfate micelles well above the critical micelle concentrations”,J.Phys.Chem.B,102,8436-8439(1998).
31 Paul,B.C.,Islam,S.S.,Ismail,K.,“Effect of acetate and propionate co-ions on the micellization of sodium dodecyl sulfate in water”,J. Phys.Chem.B,102,7807-7812(1998).
32 Ikeda,S.,“Stability of spherical and rod-like micelles of ionic surfactants,in relation to their counterion binding and modes of hydration”,Colloid Polym.Sci.,269,49-61(1991).
33 Anézo,C.,de Vries,A.H.,H?ltje,H.,Tieleman,D.P.,Marrink,S., “Methodological issues in lipid bilayer simulations”,J.Phys.Chem. B,107,9424-9433(2003).
34 Turner,D.,Gracie,K.,Taylor,T.,Palepu,R.,“Micellar and thermodynamic properties of sodium dodecyl sulfate in binary aqueous solutions of di-,tri-,and tetraethylene glycols”,J.Colloid Interface Sci.,202,359-368(1998).
35 Briganti,P.,Puvvada,S.,Blankschtein,D.,“Effect of urea on micellar properties of aqueous solutions of nonionic surfactants”,J.Phys. Chem.,95,8989-8995(1991).
36 Dutkiewicz,E.,Jakubowska,A.,“Effect of electrolytes on the physicochemical behaviour of sodium dodecyl sulphate micelles”,Colloid Polym.Sci.,280,1009-1014(2002).
37 Aswal,V.K.,Goyal,P.S.,Thiyagarajan,P.,“Small-angle neutron-scattering and viscosity studies of CTAB/NaSal viscoelastic micellar solutions”,J.Phys.Chem.B,102,2469-2473(1998).
38 Rakitin,A.R.,Pack,G.R.,“Molecular dynamics simulations of ionic interactions with dodecyl sulfate micelles”,J.Phys.Chem.B,108, 2712-2716(2004).
39 Dutkiewicz,E.,Jakubowska,A.,“Water activity in aqueous solutions of inhomogeneous electrolytes”,J.Phys.Chem.B,103, 9898-9902(1999).

[1]	Minghui CHANG, Lin WANG, Jiajia YUAN, Yifei CAO. Study on the cycle performance of salt solution-storage-based heat pump [J]. CIESC Journal, 2023, 74(S1): 329-337.
[2]	Rubin ZENG, Zhongjie SHEN, Qinfeng LIANG, Jianliang XU, Zhenghua DAI, Haifeng LIU. Study of the sintering mechanism of Fe₂O₃ nanoparticles based on molecular dynamics simulation [J]. CIESC Journal, 2023, 74(8): 3353-3365.
[3]	Ke CHEN, Li DU, Ying ZENG, Siying REN, Xudong YU. Phase equilibria and calculation of quaternary system LiCl+MgCl₂+CaCl₂+H₂O at 323.2 K [J]. CIESC Journal, 2023, 74(5): 1896-1903.
[4]	Zheng ZHANG, Yongping HE, Haidong SUN, Rongzi ZHANG, Zhengping SUN, Jinlan CHEN, Yixuan ZHENG, Xiao DU, Xiaogang HAO. Electrochemically switched ion exchange device with serpentine flow field for selective extraction of lithium [J]. CIESC Journal, 2023, 74(5): 2022-2033.
[5]	Yongquan ZHANG, Weiwei XUAN. Mechanism of alkali metal/(FeO+CaO+MgO) influence on the structure and viscosity of silicate ash slag [J]. CIESC Journal, 2023, 74(4): 1764-1771.
[6]	Zhiyuan JIN, Guorong SHAN, Pengju PAN. Preparation and heat and salt resistance of AM/AMPS/SSS terpolymer [J]. CIESC Journal, 2023, 74(2): 916-923.
[7]	Xianxian RAO, Miao DU, Guorong SHAN, Pengju PAN. Effect of different metal salt demulsifiers on vulcanization behavior of isobutylene isoprene rubber [J]. CIESC Journal, 2023, 74(2): 756-765.
[8]	Huan ZHOU, Mengli ZHANG, Qing HAO, Si WU, Jie LI, Cunbing XU. Process mechanism and dynamic behaviors of magnesium sulfate type carnallite converting into kainite [J]. CIESC Journal, 2022, 73(9): 3841-3850.
[9]	Xingang QI, Libo LU, Yunan CHEN, Zhiwei GE, Liejin GUO. Review of black liquor supercritical water gasification for hydrogen production with high value-added chemicals recovery [J]. CIESC Journal, 2022, 73(8): 3338-3354.
[10]	Qingjie ZHAO, Xiaohong HU, Chao ZHANG, Fengxian FAN. Nucleation behavior of water vapor on fine particle containing insoluble core and soluble inorganic salt [J]. CIESC Journal, 2022, 73(7): 3251-3261.
[11]	Yugong CHEN, Hao CHEN, Yaosong HUANG. Study on pyrolysis mechanism of hexamethyldisiloxane using reactive molecular dynamics simulations [J]. CIESC Journal, 2022, 73(7): 2844-2857.
[12]	Xiaolan WEI, Wenjie QI, Jing DING, Jianfeng LU, Weilong WANG, Shule LIU. Effect of valence state of chromium in molten chloride salt on corrosivity of nickel-based alloy [J]. CIESC Journal, 2022, 73(7): 3182-3192.
[13]	Limin WANG, Shuyu GUO, Xing XIANG, Shaotong FU. Research progress of energy-minimization multi-scale method for turbulent system [J]. CIESC Journal, 2022, 73(6): 2415-2426.
[14]	Tao ZHENG, Haiyan LIU, Rui ZHANG, Xianghai MENG, Yuanyuan YUE, Zhichang LIU. Research progress on mesoscale activation of natural aluminosilicate minerals based on green synthesis of molecular sieve [J]. CIESC Journal, 2022, 73(6): 2334-2351.
[15]	Mo ZHENG, Xiaoxia LI. Revealing reaction compromise in competition for volatile radicals during coal pryolysis via ReaxFF MD simulation [J]. CIESC Journal, 2022, 73(6): 2732-2741.