Multiscale Simulations of Graphite-Capped Polyethylene Melts: Brownian Dynamics/Kinetic Monte Carlo Compared to Atomistic Calculations and Experiment

2019 ◽  
Vol 52 (19) ◽  
pp. 7503-7523 ◽  
Author(s):  
A. P. Sgouros ◽  
G. G. Vogiatzis ◽  
G. Megariotis ◽  
C. Tzoumanekas ◽  
D. N. Theodorou
Keyword(s):  
Monte Carlo ◽  
Brownian Dynamics ◽  
Kinetic Monte Carlo ◽  
Multiscale Simulations ◽  
Polyethylene Melts ◽  
Atomistic Calculations

Multiscale simulations on the coarsening of Cu-rich precipitates in α-Fe using kinetic Monte Carlo, molecular dynamics and phase-field simulations

2012 ◽  
Vol 60 (20) ◽  
pp. 6961-6971 ◽  
Author(s):  
David Molnar ◽  
Rajdip Mukherjee ◽  
Abhik Choudhury ◽  
Alejandro Mora ◽  
Peter Binkele ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Phase Field ◽  
Kinetic Monte Carlo ◽  
Multiscale Simulations

Monte Carlo as Brownian dynamics

1998 ◽  
Vol 94 (3) ◽  
pp. 447-454 ◽  
Author(s):  
D.M. HEYES ◽  
A.C. BRANKA
Keyword(s):  
Monte Carlo ◽  
Brownian Dynamics

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

2020 ◽  
Author(s):  
Jing-hua Guo ◽  
Jin-Xiang Liu ◽  
Hongbo Wang ◽  
Haiying Liu ◽  
Gang Chen
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
First Principles Calculations ◽  
Graphene Surface

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...

scholarly journals A semi-grand canonical kinetic Monte Carlo study of single-walled carbon nanotube growth

AIP Advances ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 045306
Author(s):  
Georg Daniel Förster ◽  
Thomas D. Swinburne ◽  
Hua Jiang ◽  
Esko Kauppinen ◽  
Christophe Bichara
Keyword(s):  
Monte Carlo ◽  
Carbon Nanotube ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
Carbon Nanotube Growth ◽  
Nanotube Growth ◽  
Grand Canonical
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