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.

Dynamics, Dynamics (Mechanics)

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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.

All Other Basic Organic Chemical Manufacturing, CHEMICALS AND ALLIED PRODUCTS, Glycerine, Surface tension, Glycerol, Glycerin

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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.

Usage, Chemistry, Physical and theoretical, Physical chemistry, Choline

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