A mesoscopic coarse-grain model for computationally efficient simulations of biomembranes is presented. It combines molecular dynamics simulations for the lipids, modeled as elastic chains of beads, with multiparticle collision dynamics for the solvent. Self-assembly of a membrane from a uniform mixture of lipids is observed. Simulations at different temperatures demonstrate that it reproduces ...

A simulation strategy is formulated to study the performance of cathode materials in lithium-ion batteries. The methodology takes into account microscale properties, for example, diffusion of spherical electrode particle within the periodic boundary condition, 0 x lp. The electrode particles move in each step to its nearest-neighbor distance, employing the condition ir j exp −dLi1/ds , where “i...

We have used equilibrium and nonequilibrium molecular dynamics simulations to study the solute self-diffusion coefficient and the shear rate dependence of the solution viscosity in solutions of model nanocolloidal particles that range in mass ratio from mu=1 up to mu=50 and size ratio from s=1 up to s=4.03 at various concentrations. The zero shear rate viscosities and the initial rates of shear...

Lithium-ion battery performance is strongly influenced by the ionic conductivity of the electrolyte, which depends on the speed at which Li ions migrate across the cell and relates to their solvation structure. The choice of solvent can greatly impact both the solvation and diffusivity of Li ions. In this work, we used first-principles molecular dynamics to examine the solvation and diffusion o...

Ultrafast two-dimensional (2D) infrared vibrational echo experiments and theory are used to examine chemical exchange between solute-solvent complexes and the free solute for the solute phenol and three solvent complex partners, p-xylene, benzene, and bromobenzene, in mixed solvents of the partner and CCl4. The experiments measure the time evolution of the 2D spectra of the hydroxyl (OD) stretc...

Immersion experiments with Aflas (I), poly(tetrafluoroethylene-co-propylene), and Fluorel (II) [poly(vinylidene fluoride-co-perfluoropropylene)], showed greater swelling of I in nonpolar liquids and much higher swelling of II in polar liquids: over 100% (wt/wt) in two ketones and a phosphate ester. Sorption isotherms determined for toluene and acetone at 25 and 35°C were fitted with the Flory–R...

This paper reports a simple and flexible method for generating hierarchical patterns from wrinkling instability. Complex features with gradually changing topographies are generated by using the spontaneous wrinkling of a rigid membrane (titanium) on a soft foundation (polystyrene) compressed via the diffusion of a solvent. We show that the morphology of these unreported wrinkled patterns is dir...

A simple procedure using gold diffusion bonding for the preparation of template-stripped gold (TSG) surfaces is described. TSG surfaces are useful for surface studies because a very consistent flat gold surface with few defects can be easily prepared. We have developed a method of producing TSG surfaces that relies only on gold diffusion bonding rather than epoxies. The resulting substrates are...

A simple diffusion apparatus has been described in which a layer of solution is allowed to diffuse upward into a layer of solvent. Accurate sampling is performed at various heights and the concentration of the samples is determined. The method has been illustrated with a determination of the diffusion constant of crystalline catalase, which was found to be 3.1 x 10(-7) cm.(2)/sec. at 4 degrees ...

Floating drug delivery systems are mainly expected to remain buoyant in gastric contents and consequently enhance the bioavailability of drugs Microsphere is loaded with a their outer polymer shells was prepared by novel emulsion-solvent diffusion method. It floated continuously over surface acidic dissolution media containing surfactant for invitro time 12 hours. microspheres ofloxacin were o/...