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The combined analysis of the fracture toughness enhancement of carbon nanotube (CNT -reinforced CNT -reinforcederein compositest on the basis of atomistic simulation, shereinag theory and facarriedechanics.
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Here, we provide a reasonable method to approximate these parameters on the basis of atomistic simulations and experiments.
Stukowski, A. Visualization and analysis of atomistic simulation data with OVITO the Open Visualization Tool.
Although, the feasible investigation scale of atomistic simulation is generally less than 10 nm due to the limited computational capacities.
Initial steps of atomistic simulation workflows usually transform input data (often from external sources or databases) to internal structures.
Moreover, the high-frequency motions, which take up the major portion of atomistic simulation time, contribute very little to the large-scale intersubunit fluctuations.
The behaviour can be understood from a combination of atomistic simulations for individual cage molecules and solid-state molecular dynamics simulations.
We interpret these results with the aid of atomistic simulations.
These may be overcome by calculating interaction parameters from the results of atomistic simulations.
I will also present results of atomistic simulations of the contact forces between TiO2 nanoparticles in aggregates under humid conditions.
The theoretical study of catalysis would substantialy benefit from the use of atomistic simulations that can provide information beyond mean-field approaches.
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