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Showing 1 to 8 of 8 for “"Kinetic Monte Carlo Simulation"”.
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Disorder and nanopatterning in ordered binary alloys: in situ ion irradiation and kinetic Monte Carlo simulation
… these and other disordering behaviors through a kinetic Monte Carlo method. For simplicity, we focus these investigations on two-dimensional, ordered AB alloys featuring various first and second neighbor ordering energies. Disorder is imposed in these simulated alloys through manipulation of …
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Island nucleation and growth during submonolayer deposition
… approach and by the GWS are compared to kinetic Monte Carlo simulation data, and although this highlights both strengths and deficiencies in each approach, it also provides evidence that the fragmentation approach is more satisfactory than the GWS. ii We conclude by presenting a model for …
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Microstructure design of mechanically alloyed materials
… phase strength effects are incorporated into a kinetic Monte Carlo simulation of a mechanically-driven, binary alloy, which can provide quantitative insight into the combination of processing and material parameters that dictate the steady state chemical mixity. Using such simulations, dynamical …
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Heterogeneous nucleation of active pharmaceutical ingredients on polymers : applications in continuous pharmaceutical manufacturing
… control of the final crystal product via kinetic control of the nucleation process was viable. For the aspirin system, the 85 degree angle lead to the highest rate of nucleation; for the polymorphic indomethacin system, XRPD results showed that gamma form preferentially formed on the PVA …
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Engineering nanocarbon interfaces for electron transfer
… explore this reaction theoretically using a kinetic Monte Carlo simulation, with rate parameters evaluated using Gerischer-Marcus theory, in order to examine the extent to which these reactions can be controlled stoichiometrically. These modeling results indicate that heterogeneities in SWCNT …
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Low Energy Ion Beam Synthesis of Si Nanocrystals for Nonvolatile Memories - Modeling and Process Simulations
… by phase separation. For that aim, process simulations have been conducted that address both aspects on a fundamental level and, on the other hand, are able to avoid tedious experiments. The built-up of a Si supersaturation by high-fluence ion implantation were studied using dynamic binary …
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Understanding and engineering interfacial charge transfer of carbon nanotubes and graphene for energy and sensing applications
… the value of the exciton diffusion length. A Kinetic Monte Carlo simulation revealed that bulk exciton dissociation was responsible for the lower efficiencies observed in devices with low P3HT thickness. Next we created and studied a junction between SWCNTs and a monolayer of graphene, an …
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Modelización microscópica del daño por irradiación en metales hcp (a-Zirconio) : efecto de la anisotropía en la difusión y evolución de defectos
… α-Zirconio, usando la técnica de simulación de Monte Carlo Cinético. Esta técnica permite comprender la evolución de la acumulación de daño, debida tanto a irradiación de neutrones como de electrones, para tiempos largos (horasmeses). También se ha desarrollado un método para el estudio de los …