Special Issue-Dynamics of Molecular Crystals. Phase Transition of Organic Crystals.

Investigation into the temperature dependence of isotropic- nematic phase transition of Gay- Berne liquid crystals

Density functional approach was used to study the isotropic- nematic (I-N) transition and calculate the values of freezing parameters of the Gay- Berne liquid crystal model. New direct and pair correlation functions of a molecular fluid with Gay- Berne pair potential were used. These new functions were used in density functional theory as input to calculate the isotropic- nematic transition den...

Molecular Dynamics of Covalent Crystals

A molecular mechanics-like two and three body potential is implemented in the ITAP molecular dynamics program IMD . First results on the simulation of covalent crystals are presented.

Excitons in Organic Molecular Crystals

Molecular dynamics simulations of structure and dynamics of organic molecular crystals.

A set of model compounds covering a range of polarity and flexibility have been simulated using GAFF, CHARMM22, OPLS and MM3 force fields to examine how well classical molecular dynamics simulations can reproduce structural and dynamic aspects of organic molecular crystals. Molecular structure, crystal structure and thermal motion, including molecular reorientations and internal rotations, foun...

Phase Properties of One-Dimensional Quaternary Photonic Crystals

In this paper, properties of reflection phase in one-dimensional quaternary photonic crystals combining dispersive meta-materials and positive index materials are investigated by transfer matrix method. Two omnidirectional band gaps are located in the band structure of considered structure. However, we limit our studies to the frequency range of the second wide band gap. We observe that the val...