"Reduced" distributed monopole model for the efficient prediction of energy transfer in condensed phases

Article Abstract:

A method is described for predicting the resonance energy transfer in condensed phases based on a combination of computer simulations of phase morphologies and of a distributed monopole model for the radiationless transfer. This scheme is demonstrated for a condensed glass phase formed by perylene monoimide end-capped 9,9-(di n,n)octylfluorene trimers, where a coarse-grained Monte Carlo simulation of the molecular organization and master equation approach modeling the energy diffusion process is coupled.

Fluorine compounds, Energy transformation

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Free energy and structure of dislocation cores in two-dimensional crystals

Article Abstract:

The calculations of the core free energy and the core size of dislocations in two-dimensional solids of systems interaction via square well, hard disk, and r(super -12) potentials are reported. The results reveals that in all cases, the dislocation core free energy is such that, at the densities studied, the density of free dislocation density is extremely low, and it is also found that the core energies and core sizes are considerably smaller for the r(super -12) system as compared to other systems.

All Other Miscellaneous Nonmetallic Mineral Product Manufacturing, Crystals, Chemistry, Physical and theoretical, Physical chemistry, Dislocations in crystals, Dislocations (Crystals), Transition temperature, Phase transition temperatures

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Effect of the coil-globule transition on the free-energy barrier for intrachain crystal nucleation

Article Abstract:

A study of Monte Carlo simulations of the free-energy barrier that separates the crystalline state of a homopolymer chain from the disordered state is illustrated. The simulations show that the barrier for nucleation of the ordered state is drastically lowered as the disordered state changes from a coil to a globule.

Gibbs' free energy, Nucleation, Nucleation (Chemistry), Polymer colloids

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