Molecular dynamics simulation of the kinetics of spontaneous micelle formation
Article Abstract:
Molecular dynamics (MD) simulations of 54 dodecylphosphocholine (DPC) surfactant molecules in water at two different concentrations above the critical micelle concentration are performed by using an atom based force field. The results of the simulations reveal that the spontaneous aggregation of DPC surfactants is much faster than expected on the basis of theoretical models, even if realistic scaling of cluster radius and diffusion constant are taken into account.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
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Effect of undulations on surface tension in simulated bilayers
Article Abstract:
An extensive series of glycerolmonoolein (GMO) bilayer molecular dynamics simulations in which the surface area and system size were systematically change to understand the effect of the finite size of simulation cells on the equilibrium properties of bilayers is conducted. The effect of system size on surface tension appears to depend on the stress conditions.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
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Molecular dynamics simulations of dodecylphosphocholine micelles at three different aggregate sizes: micellar structure and chain relaxation
Article Abstract:
The system energetics, structure of the water/lipid interface, structure and dynamics of micelles are analyzed by simulating micelles of 40 (M40), 54 (M54) and 65 (M65) dodecylphosphocholine (DPC) lipids in water for up to 15 ns. Three DPC micelles of different sizes are described.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
User Contributions:
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