Molecular dynamics simulations of sodium dodecyl sulfate micelle in water: The behavior of water

被引:164
作者
Bruce, CD [1 ]
Senapati, S [1 ]
Berkowitz, ML [1 ]
Perera, L [1 ]
Forbes, MDE [1 ]
机构
[1] Univ N Carolina, Dept Chem, Chapel Hill, NC 27514 USA
关键词
D O I
10.1021/jp025872x
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Using a 5 ns explicit atom molecular dynamics simulation of a 60 monomer sodium dodecyl sulfate micellar system containing 7579 TIP3P water molecules, the behavior of water in different electrostatic environments was examined. Structural evaluation of the system revealed that penetration of water molecules into the micelle was restricted to the headgroup region, leaving a 12 Angstrom water-free hydrocarbon core. Water molecules near the headgroup exhibit a distortion of the water-water hydrogen bonding network due to headgroup oxygen-water hydrogen bond formation. The dynamic implications of this distortion are manifested in the decay of the dipole autocorrelation function, Phi(t) and translational diffusion coefficient. We observe that while the translational diffusion coefficient of water molecules in the first solvation shell of the micelle is reduced by less than a half of its value in bulk water, the slow component of the reorientational correlation function is slowed by one or two orders of magnitude.
引用
收藏
页码:10902 / 10907
页数:6
相关论文
共 37 条
[1]  
Balasubramanian S, 2002, CURR SCI INDIA, V82, P845
[2]   MOLECULAR-DYNAMICS WITH COUPLING TO AN EXTERNAL BATH [J].
BERENDSEN, HJC ;
POSTMA, JPM ;
VANGUNSTEREN, WF ;
DINOLA, A ;
HAAK, JR .
JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (08) :3684-3690
[3]   Slow dynamics of constrained water in complex geometries [J].
Bhattacharyya, K ;
Bagchi, B .
JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (46) :10603-10613
[4]   Molecular dynamics simulations of octyl glucoside micelles: Dynamic properties [J].
Bogusz, S ;
Venable, RM ;
Pastor, RW .
JOURNAL OF PHYSICAL CHEMISTRY B, 2001, 105 (35) :8312-8321
[5]   Molecular dynamics simulations of octyl glucoside micelles: Structural properties [J].
Bogusz, S ;
Venable, RM ;
Pastor, RW .
JOURNAL OF PHYSICAL CHEMISTRY B, 2000, 104 (23) :5462-5470
[6]   Molecular dynamics simulation of sodium dodecyl sulfate micelle in water: Micellar structural characteristics and counterion distribution [J].
Bruce, CD ;
Berkowitz, ML ;
Perera, L ;
Forbes, MDE .
JOURNAL OF PHYSICAL CHEMISTRY B, 2002, 106 (15) :3788-3793
[7]  
Case DA, 1999, AMBER 6
[8]  
Eisenberg D.S., 1969, STRUCTURE PROPERTIES, P296
[9]   Molecular dynamics simulations of the interior of aqueous reverse micelles [J].
Faeder, J ;
Ladanyi, BM .
JOURNAL OF PHYSICAL CHEMISTRY B, 2000, 104 (05) :1033-1046
[10]   Hydration processes in biological and macromolecular systems [J].
Finney, JL .
FARADAY DISCUSSIONS, 1996, 103 :1-18