Understanding non-crystalline materials

Phase transitions in crystalline materials

We reviewed structural phase transitions in crystalline materials, especially recent simulations and experiments on the shock-induced transitions in iron. They both confirmed a phase transition wave in the picosecond to nanosecond time scale, inferred previously from wave profile analyses. The nonequilibrium molecular dynamics simulation suggests modification of pair potentials from temperature...

Diffusion in porous crystalline materials.

The design and development of many separation and catalytic process technologies require a proper quantitative description of diffusion of mixtures of guest molecules within porous crystalline materials. This tutorial review presents a unified, phenomenological description of diffusion inside meso- and micro-porous structures. In meso-porous materials, with pore sizes 2 nm < d(p) < 50 nm, there...

Electronic Structure of Crystalline Materials

n liquid crystalline elastomer materials

Liquid crystalline elastomers (LCEs) exhibit a number of remarkable physical effects, including the unique, high-stroke reversible mechanical actuation when triggered by external stimuli. This article reviews some recent exciting developments in the field of LCE materials with an emphasis on their utilization in actuator applications. Such applications include artificial muscles, industrial man...

Molecular Ordering in Non-Liquid Crystalline versus Liquid Crystalline Materials with Special Reference to DADMBP – A Computational Analysis

A computational analysis of the molecular ordering of the non-liquid crystalline biphenyl derivative 4,4′-diamino-3,3′-dimethylbiphenyl (DADMBP) has been performed. The CNDO/2 method has been employed to compute the net atomic charge and atomic dipole components at each atomic centre. The modified Rayleigh-Schrödinger perturbation theory along with the multicentered-multipole expansion method h...