Improved long-range reactive bond-order potential for carbon. I. Construction
نویسندگان
چکیده
منابع مشابه
Structural Study of Amorphous Carbon using Adaptive Interatomic Reactive Empirical Bond-order Potential Model
The structural properties of amorphous carbon (aC) systems with densities of 2.0, 2.6, and 3.0 g/cm were studied using classical molecular dynamics with the adaptive interatomic reactive empirical bond-order (AIREBO) potential model. The AIREBO model enhances the locally reactive bond-order REBO potential for covalent materials to include long range van der Waals and torsional interactions that...
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The transport of methane molecules into several open-ended carbon nanotubes is studied with classical, nonequilibrium molecular dynamics simulations. The forces in the simulations are determined using a reactive empirical bond order potential for short-ranged interactions and a Lennard-Jones potential for long-range interactions. The simulations show that until the carbon nanotubes are filled w...
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Molecular dynamics (MD) simulations play an important predictive role in understanding the behavior of nanoscale systems. In this paper, parallel MD simulations are used to understand the mechanical behavior of interfaces in CNT based composites. We present an algorithm for parallel implementation of MD simulations of carbon nanotube (CNT) based systems using reactive bond order potentials. We ...
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تاریخ انتشار 2017