Saber Naserifar

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A broad class of important materials, such as carbon molecular sieves, silicon carbide (SiC), and silicon nitride, are fabricated by temperature-controlled pyrolysis of preceramic polymers. In particular, the fabrication of SiC membranes by pyrolysis of a polymer precursor that contains Si is quite attractive for separation of hydrogen from other gases. It(More)
First-principles-based force fields prepared from large quantum mechanical data sets are now the norm in predictive molecular dynamics simulations for complex chemical processes, as opposed to force fields fitted solely from phenomenological data. In principle, the former allow improved accuracy and transferability over a wider range of molecular(More)
In part 1 of this series we developed the reactive force field ReaxFF, choosing the parameters adjusted to fit quantum mechanics description of prototypical reactions. In the present paper we use ReaxFF for reactive dynamics (RD) simulation of thermal decomposition of a silicon-containing polymer, hydridopolycarbosilane (HPCS) over a wide range of(More)
Keywords: Process-based silicon-carbide membranes Dual control volume method Non-equilibrium molecular dynamics simulation Separation of gaseous mixture a b s t r a c t The atomistic model of amorphous silicon-carbide membrane that was developed in Parts I and II of this series is utilized in nonequilibrium molecular dynamics (MD) simulations to study(More)
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