Coarse-Grain Molecular Dynamics Simulations To Investigate the Bulk Viscosity and Critical Micelle Concentration of the Ionic Surfactant Sodium Dodecyl Sulfate (SDS) in Aqueous Solution.

The first critical micelle concentration (CMC) of the ionic surfactant sodium dodecyl sulfate (SDS) in diluted aqueous solution has been determined at room temperature from the investigation of the bulk viscosity, at several concentrations of SDS, by means of coarse-grain molecular dynamics simulations. The coarse-grained model molecules at the mesoscale level are adopted. The bulk viscosity of SDS was calculated at several millimolar concentrations of SDS in water using the MARTINI force field by means of NVT shear Mesocite molecular dynamics.

Electronic structure, molecular interaction, and stability of the CH4-nH2O complex, for n = 1-21.

Molecular calculations were carried out with four different methodologies to study the CH 4- nH 2O complex, for n = 1-21. The HF and MP2 methods used considered the O atom with pseudopotential to freeze the 1s shell. The other methodologies applied the Bhandhlyp and B3lyp exchange and correlation functionals.

Computational study on the antifreeze glycoproteins as inhibitors of clathrate-hydrate formation.

The ability of antifreeze glycoproteins to inhibit clathrate-hydrate formation is studied using DFT. A 5(12) cavity, dodecahedral (H(2)O)(20), and the AATA peptide are used to model the inhibitor-clathrate interaction. The presence of AATA in the vicinity of the water cavities not only leads to the formation of complexes, with different peptide/cavity ratios, but also to the deformation of the cavity and to the elongation of several of the hydrogen bonds responsible for keeping the dodecahedral (H(2)O)(20) together.

Phase diagram and surface tension of the hard-core attractive Yukawa model of variable range: Monte Carlo simulations.

The liquid-vapor phase diagram and surface tension for hard-core Yukawa potential with 4 View Article and Find Full Text PDF