Miniaturized microreactors enable photochemistry with laser irradiation in flow mode to convert azidobiphenyl into carbazole with high efficiency.

This report describes the development of a two-dimensional multi-material Eulerian hydrocode to model the effects of detonating condensed phase explosives on surrounding materials. The code solves the Euler equations for the conservation of mass, momentum, and energy for an inviscid, compressible fluid. Operator splitting is used to reduce the two-dimensional calculation into coupled one-dimens...

This paper gives a brief review of phase transition far from equilibrium, especially the universality classes of two main classes of non-equilibrium phase transitions. It also briefly point out the current conditions of the experimental study.

The recently developed Charge Model 5 (CM5) is tested for its utility in condensed-phase simulations. The CM5 approach, which derives partial atomic charges from Hirshfeld population analyses, provides excellent results for gas-phase dipole moments and is applicable to all elements of the periodic table. Herein, the adequacy of scaled CM5 charges for use in modeling aqueous solutions has been e...

Permanent multipoles (MTPs) embody a natural extension to common point-charge (PC) representations in atomistic simulations. In this work, we propose an alternative to the computationally expensive MTP molecular dynamics simulations by running a simple PC simulation and later reevaluate-"score''-all energies using the more detailed MTP force field. The method, which relies on the assumption tha...

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Recent experiments on light harvesting complexes have shown clear indication of coherent transport of excitations in these aggregates. We review the theoretical models that have been used to study energy transfer in molecular aggregates, beginning with the early models of Förster and Davydov. We cover the Redfield and Haken Strobl models in some detail, in order to set the nomenclature and beca...

These lectures address the dynamics of phase ordering out of equilibrium in condensed matter and in quantum field theory in cosmological settings, emphasizing their similarities and differences. In condensed matter we describe the phenomenological approach based on the Time Dependent GinzburgLandau (TDGL) description. After a general discussion of the main experimental and theoretical features ...

The combustion process of polymers is a complex coupling of energy feedback from a flame to the polymer surface with gasification of the polymer to generate combustible degradation products. Although there are extensive studies of the effects of wind velocity, gas phase oxygen concentration, external thermal radiation, and gravity on the combustion of polymers, the effects of polyruer character...