Solvation dynamics by computer simulation: Coumarin C153 in 1,4-dioxane

Article Abstract:

The study of the structural and dynamical properties related to solvation of coumarin C153 in 1,4-dioxane is presented. The satisfactory accordance between assumed and experimental solvation response has implied that the simulations provide a reliable description of both solute and solvent at a molecular level and has reinforced the idea that the explicit inclusion of discrete solvent molecules is required for a realistic treatment of solvation phenomena in which the local structure of the liquid has played a key role.

All Other Basic Organic Chemical Manufacturing, Industrial organic chemicals, not elsewhere classified, Coumarin, Nuclear magnetic resonance, Solvation, Coumarins, Structure, Chemical properties

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Atomistic molecular dynamics simulation of Hexakis(pentiloxy)triphenylene: structure and transitional dynamics of its columnar state

Article Abstract:

The atomistic molecular dynamics computer simulations are performed on the columnar state of the discogen hexakis(pentyloxy)triphenylene (HAT5) based on the parameters of the empirical model potential taken from the AMBER and OPLS force fields. The results obtained from the simulations indicate that the description of the columnar phase of HAT5 at ZT = 375 K and ambient pressure is fairly close to that provided by the experimental data.

Science & research, Research, Simulation methods, Simulation, Chemical compounds

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Orientational dynamics in the isotropic phase of a calamitic liquid-crystal model

Article Abstract:

The molecular dynamics simulation study on the isotropic phase of an idealized calamitic liquid crystal model with a length-to-width ration is reported. The study focuses on the characterization of single-particle and collective orientational dynamics on approaching the phase transition to the nematic phase.

Electronic components, not elsewhere classified, Other Electronic Component Manufacturing, Liquid Crystals, Phase transformations (Statistical physics), Phase transitions (Physics), Atomic properties

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