Monte Carlo simulation of molecular and structural properties of random copolymer thin films.

Molecular and structural properties of random copolymer thin films were studied by Monte Carlo simulation of coarse-grained copolymer model on the high coordination lattice. Random copolymer thin films with 50% comonomer fraction with varied interaction strength between comonomer units were studied. Intramolecular interaction was represented by Flory's rotational isomeric state (RIS) model of polyethylene (PE).

Viscoelastic Relaxation of Polymerized Ionic Liquid and Lithium Salt Mixtures: Effect of Salt Concentration.

Polymerized ionic liquids (PILs) doped with lithium salts have recently attracted research interests as the polymer component in lithium-ion batteries because of their high ionic mobilities and lithium-ion transference numbers. To date, although the ion transport mechanism in lithium-doped PILs has been considerably studied, the role of lithium salts on the dynamics of PIL chains remains poorly understood. Herein, we examine the thermal and rheological behaviors of the mixture of poly(1-butyl-3-vinylimidazolium bis(trifluoromethanesulfonyl)imide (PC-TFSI)/lithium TFSI (LiTFSI) in order to clarify the effect of the addition of LiTFSI.

Molecular simulation of nanoparticles composed of mono- and bi-dispersed poly(ethylene oxide).

Monte Carlo simulation of coarse-grained poly(ethylene oxide) (PEO) models on high-coordination lattice was employed to investigate structural properties of nanoparticles composed of mono- and bi-dispersed molecular weight PEO with diameters ranging from 7.4 to 16.4 times the radius of gyration of polymers.

Characterization of cimetidine-piroxicam coprecipitate interaction using experimental studies and molecular dynamic simulations.

The crystalline states of cimetidine and piroxicam, when coprecipitated from solvents containing 1:1 mole ratio, were transformed to amorphous states as observed using powder X-ray diffraction (PXRD). Amorphous forms of drugs generally exhibit higher water solubility than crystalline forms. It is therefore interesting to investigate the interactions that cause the transformation of both the crystalline drugs.

Nanostructure of the interface modified by grafted polymers: a Monte Carlo simulation.

The thermodynamic, conformational and orientational properties of polymer melts grafted on a solid substrate were obtained from a novel Monte Carlo (MC) simulation of coarse-grained model of polyethylene (PE). The interface between a non-interacting hard surface and a bulk PE melt, with all chains of which are grafted on the plane, has been studied. Different PE melts, of mean molecular length from C40 and C80, have been investigated, at grafting densities ranging from 0.