A distributed-memory parallel lattice Kinetic Monte Carlo algorithm for crystal growth applied to barite (001) face

2016 ◽  
Vol 51 (10) ◽  
pp. 575-585
Author(s):  
Jerónimo Abujas-Pereira ◽  
Ignacio Martin-Bragado ◽  
Carlos M. Pina ◽  
Joaquín Pizarro ◽  
Pedro L. Galindo
Keyword(s):  
Monte Carlo ◽  
Crystal Growth ◽  
Distributed Memory ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Algorithm

Kinetic Monte Carlo study of crystal growth from solution

2001 ◽  
Vol 138 (3) ◽  
pp. 250-263 ◽  
Author(s):  
Mirosława Rak ◽  
Marek Izdebski ◽  
Andrzej Brozi
Keyword(s):  
Monte Carlo ◽  
Crystal Growth ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
Growth From Solution

scholarly journals Monte Carlo Simulation of Adsorption Processes on Heterogeneous Crystal Surfaces

2021 ◽  
Author(s):  
◽  
Leila Rajabibonab
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Crystal Growth ◽  
Block Copolymer ◽  
Crystal Surface ◽  
Kinetic Monte Carlo ◽  
Effective Rate ◽  
The Other ◽  
Surface Energies ◽  
Adsorption Processes

<p>The simulation of adsorption processes on a heterogeneous crystal surface is the main interest of this thesis. Two applications of this event have been developed with Kinetic Monte Carlo simulation. One is how to control the crystal growth by macromolecules and the other is how to measure the effective rate of interactions near a crystal surface. The first part of this thesis, considers the effective rate of catalytic conversion on a heterogeneous catalytic surface. We assume the crystal surface has two types of active site, one is neutral and the other one is highly active. We compared our result from simulation with the analytical method that is given by the homogenization theory. Our result revealed the importance of patterns of surface energies and the size of them on reaction rate.  In the second project we consider the adsorption of a homopolymer chain on a crystal surface with two types of surface energies in order to limit the growth of one site and let the other sites grow more. We developed a new Kinetic Monte Carlo simulation method in this part, which was also applied to block copolymer chains that are more complex than a homo-polymer chain. Using this method four important phases of the polymer chains at high temperatures and also the free energies of the system across different patterns of active sites have been found. We tested different types of co-polymers to find the most differentiative block copolymer for controlling the crystal growth.</p>

scholarly journals A First-Passage Kinetic Monte Carlo algorithm for complex diffusion–reaction systems

2010 ◽  
Vol 229 (9) ◽  
pp. 3214-3236 ◽  
Author(s):  
Aleksandar Donev ◽  
Vasily V. Bulatov ◽  
Tomas Oppelstrup ◽  
George H. Gilmer ◽  
Babak Sadigh ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Algorithm ◽  
Diffusion Reaction ◽  
First Passage ◽  
Reaction Systems ◽  
Complex Diffusion
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