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Molecular Dynamics Simulations Of Sodium Dodecyl Sulfate Micelle In Water: The Behavior Of Water, Chrystal Bruce, Sanjib Senapati, Max Berkowitz, L. Perera, M. Forbes
Molecular Dynamics Simulations Of Sodium Dodecyl Sulfate Micelle In Water: The Behavior Of Water, Chrystal Bruce, Sanjib Senapati, Max Berkowitz, L. Perera, M. Forbes
Chrystal D. Bruce
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 Å 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, Φ(t) and translational …
Molecular Dynamics Simulation Of Sodium Dodecyl Sulfate Micelle In Water: Micellar Structural Characteristics And Counterion Distribution, Chrystal Bruce, Max Berkowitz, Lalith Perera, Malcolm Forbes
Molecular Dynamics Simulation Of Sodium Dodecyl Sulfate Micelle In Water: Micellar Structural Characteristics And Counterion Distribution, Chrystal Bruce, Max Berkowitz, Lalith Perera, Malcolm Forbes
Chrystal D. Bruce
An all-atom 5 nanosecond molecular dynamics simulation of a water-solvated micelle containing 60 sodium dodecyl sulfate monomers was performed. Structural properties such as the radius of gyration, eccentricity, micellar size, accessible surface area, dihedral angle distribution, carbon atom distribution, and the orientation of the monomers toward the micelle center of mass were evaluated. The results indicate a stable micellar system over the duration of the simulation. Evaluation of the structure and motion of the sodium counterions show (1) a long equilibration time (1 nanosecond) is required to achieve a stable distribution of counterions and (2) approximately 25% of the sodium …