69 research outputs found
Molecular Dynamics Simulations of Weak Detonations
Detonation of a three-dimensional reactive non-isotropic molecular crystal is
modeled using molecular dynamics simulations. The detonation process is
initiated by an impulse, followed by the creation of a stable fast reactive
shock wave. The terminal shock velocity is independent of the initiation
conditions. Further analysis shows supersonic propagation decoupled from the
dynamics of the decomposed material left behind the shock front. The dependence
of the shock velocity on crystal nonlinear compressibility resembles solitary
behavior. These properties categorize the phenomena as a weak detonation. The
dependence of the detonation wave on microscopic potential parameters was
investigated. An increase in detonation velocity with the reaction
exothermicity reaching a saturation value is observed. In all other respects
the model crystal exhibits typical properties of a molecular crystal.Comment: 38 pages, 20 figures. Submitted to Physical Review
Decomposition of Condensed Phase Energetic Materials: Interplay between Uni- and Bimolecular Mechanisms
Formation Regularities of Plasmonic Silver Nanostructures on Porous Silicon for Effective Surface-Enhanced Raman Scattering
Photodissociation and photoionisation of atoms and molecules of astrophysical interest
Theoretical modeling of nonlinear optical properties in spheroidal CdTe/ZnTe core/shell quantum dot embedded in various dielectric matrices
The theoretical investigation of the electronic and nonlinear optical properties in spheroid-shaped CdTe/ZnTe core/shell quantum dots (CSQDs) embedded into two commonly adopted dielectric matrices (PVA, SiO2) is done in the framework of the Effective Mass Approximation (EMA). The discrete intra-band confined energy levels and their matching wave functions were calculated by solving the stationary Schrödinger equation taking into account the Compact Density Matrix (CDM) approach. The effect of the dielectric mismatch between the system and the capped matrix has been studied and discussed. Our numerical results revealed that the third-order nonlinear (TON) optical susceptibility Ï3 is strongly influenced by the geometrical parameters and the dielectric environment
Consequences of dielectric mismatch on linear and third order nonlinear optical properties for CdS/ZnSe core/shell QD-matrix
Theoretical investigation on the third order nonlinear optical susceptibility in CdS/ZnS/CdS/ZnS core/shell/well/shell quantum dots for optoelectronic applications
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