نتایج جستجو برای: condensed phase
تعداد نتایج: 610943 فیلتر نتایج به سال:
The forward–backward semiclassical dynamics ~FBSD! scheme for obtaining time correlation functions shows much promise as a method for including quantum mechanical effects into the calculation of dynamical properties of condensed phase systems. By combining this scheme with a discretized path integral representation of the Boltzmann operator one is able to calculate correlation functions at fini...
The next generation of sensors built upon nanotechnology is rapidly coming to the forefront of scientific applications, with particular application to contemporary global concerns including counterterrorism and device miniaturization. The challenge of incorporating these materials as a stable sensor package is discussed, with special emphasis on condensed phase media, particularly sol-gels, por...
We introduce a universal sparse preconditioner that accelerates geometry optimisation and saddle point search tasks that are common in the atomic scale simulation of materials. Our preconditioner is based on the neighbourhood structure and we demonstrate the gain in computational efficiency in a wide range of materials that include metals, insulators, and molecular solids. The simple structure ...
Explosive formulations incorporating aluminum nano particles as a fuel has been extensively studied due to their low diffusion length scales and their high specific energy release compared to traditional organic formulations. In this work we evaluate the combustion product particle size distribution of nanothermites, and deduce some controlling combustion mechanisms. The results presented here ...
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