Syngas Segregation Induced by Confinement in Carbon Nanotubes: A Combined First-Principles and Monte Carlo Study

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Xin Liu ◽  
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Carbon Nanotubes ◽  
Monte Carlo ◽  
First Principles ◽  
Monte Carlo Study

Combined DFT and kinetic Monte Carlo study of a bridging-spillover mechanism on fluorine-decorating graphene

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Monte Carlo Study ◽  
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In this work, combining the first-principles calculations with kinetic Monte Carlo (KMC) simulations, we constructed an irregular carbon bridge on the graphene surface and explored the process of H migration...

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Can Ataca
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scholarly journals Flue gas adsorption by single-wall carbon nanotubes: A Monte Carlo study

2016 ◽  
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pp. 074701 ◽  
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M. I. Romero-Hermida ◽  
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Keyword(s):  
Carbon Nanotubes ◽  
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scholarly journals Ordered Phases inCu2NiZn: A First-Principles Monte Carlo Study

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I. A. Abrikosov ◽  
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Keyword(s):  
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