Reduced-order kinetic Monte Carlo model to simulate water diffusion in biodegradable polymers

2022 ◽  
Vol 203 ◽  
pp. 111141
Author(s):  
Jesse M. Sestito ◽  
Tequila A.L. Harris ◽  
Yan Wang
Keyword(s):  
Monte Carlo ◽  
Biodegradable Polymers ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Model ◽  
Water Diffusion ◽  
Order Kinetic ◽  
Reduced Order

Simulations of chemical vapor deposition diamond film growth using a kinetic Monte Carlo model

2010 ◽  
Vol 108 (1) ◽  
pp. 014905 ◽  
Author(s):  
P. W. May ◽  
J. N. Harvey ◽  
N. L. Allan ◽  
J. C. Richley ◽  
Yu. A. Mankelevich
Keyword(s):  
Monte Carlo ◽  
Chemical Vapor Deposition ◽  
Diamond Film ◽  
Vapor Deposition ◽  
Film Growth ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Model ◽  
Chemical Vapor ◽  
Chemical Vapor Deposition Diamond ◽  
Diamond Film Growth

Kinetic Monte Carlo model for the COVID-19 epidemic: Impact of mobility restriction on a COVID-19 outbreak

2020 ◽  
Vol 102 (3) ◽  
Author(s):  
Leonardo Evaristo de Sousa ◽  
Pedro Henrique de Oliveira Neto ◽  
Demetrio Antônio da Silva Filho
Keyword(s):  
Monte Carlo ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Model

scholarly journals A new methodology to calculate process rates in a kinetic Monte Carlo model of PAH growth

2019 ◽  
Vol 209 ◽  
pp. 133-143 ◽  
Author(s):  
Gustavo Leon ◽  
Nick Eaves ◽  
Jethro Akroyd ◽  
Sebastian Mosbach ◽  
Markus Kraft
Keyword(s):  
Monte Carlo ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Model

An all-atom kinetic Monte Carlo model for chemical vapor deposition growth of graphene on Cu(1 1 1) substrate

2020 ◽  
Vol 32 (15) ◽  
pp. 155401 ◽  
Author(s):  
Shuai Chen ◽  
Junfeng Gao ◽  
Bharathi M Srinivasan ◽  
Gang Zhang ◽  
Viacheslav Sorkin ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Chemical Vapor Deposition ◽  
Vapor Deposition ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Model ◽  
Chemical Vapor ◽  
Chemical Vapor Deposition Growth

Electroplating of Through Silicon Vias: A Kinetic Monte Carlo Model

2019 ◽  
Author(s):  
Lai MingRui ◽  
Ramanarayan Hariharaputran ◽  
Khoong Hong Khoo ◽  
Jin Hongmei ◽  
Shunnian Wu ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Model ◽  
Through Silicon Vias ◽  
Silicon Vias

scholarly journals Radiation-induced segregation in W-Re: from kinetic Monte Carlo simulations to atom probe tomography experiments

2019 ◽  
Vol 92 (10) ◽  
Author(s):  
Matthew J. Lloyd ◽  
Robert G. Abernethy ◽  
David E. J. Armstrong ◽  
Paul A. J. Bagot ◽  
Michael P. Moody ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Atom Probe Tomography ◽  
Ion Irradiation ◽  
Kinetic Monte Carlo ◽  
Cluster Formation ◽  
Monte Carlo Model ◽  
Atom Probe ◽  
Solubility Limit ◽  
Radiation Induced ◽  
Kinetic Monte Carlo Simulations

Abstract A viable fusion power station is reliant on the development of plasma facing materials that can withstand the combined effects of high temperature operation and high neutron doses. In this study we focus on W, the most promising candidate material. Re is the primary transmutation product and has been shown to induce embrittlement through cluster formation and precipitation below its predicted solubility limit in W. We investigate the mechanism behind this using a kinetic Monte Carlo model, implemented into Stochastic Parallel PARticle Kinetic Simulator (SPPARKS) code and parameterised with a pairwise energy model for both interstitial and vacancy type defects. By introducing point defect sinks into our simulation cell, we observe the formation of Re rich clusters which have a concentration similar to that observed in ion irradiation experiments. We also compliment our computational work with atom probe tomography (APT) of ion implanted, model W-Re alloys. The segregation of Re to grain boundaries is observed in both our APT and KMC simulations. Graphical abstract

An Experimental Validation of a 3D Kinetic, Monte Carlo Model for Microstructural Evolution during Sintering

2006 ◽  
Vol 45 ◽  
pp. 522-529 ◽  
Author(s):  
Veena Tikare ◽  
Michael V. Braginsky ◽  
Didier Bouvard ◽  
Alexander Vagnon
Keyword(s):  
Monte Carlo ◽  
Microstructural Evolution ◽  
Copper Powder ◽  
Experimental Validation ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Model ◽  
Statistical Mechanical Model ◽  
Powder Particles ◽  
Statistical Mechanical ◽  
Curvature Driven

An experimental validation of a 3D kinetic, Monte Carlo model for simulation of microstructural evolution during solid state sintering will be presented. The model – a statistical mechanical model, which can simulate curvature-driven grain growth, pore migration, and vacancy formation, diffusion and annihilation – is validated by comparing microstructural evolution obtained experimentally for a copper powder compact. The 3D microstructural evolution of copper powder particles sintering was imaged in-situ by microtomography. The images show particles with internal porosity percolating through the particles. Microstructural features – e.g., neck formation and growth – from the experimental images as well as the overall densification rates are compared to the simulations.

scholarly journals Self-learning kinetic Monte Carlo model for arbitrary surface orientations

2013 ◽  
Vol 1559 ◽  
Author(s):  
Andreas Latz ◽  
Lothar Brendel ◽  
Dietrich E. Wolf
Keyword(s):  
Monte Carlo ◽  
Specific Surface ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Model ◽  
Three Dimensional ◽  
The Self ◽  
Transition Rates ◽  
Local Orientation ◽  
Realistic Potential ◽  
Self Learning

ABSTRACTWhile the self-learning kinetic Monte Carlo (SLKMC) method enables the calculation of transition rates from a realistic potential, implementations of it were usually limited to one specific surface orientation. An example is the fcc (111) surface in Latz et al. 2012, J. Phys.: Condens. Matter 24, 485005. This work provides an extension by means of detecting the local orientation, and thus allows for the accurate simulation of arbitrarily shaped surfaces. We applied the model to the diffusion of Ag monolayer islands and voids on a Ag(111) and Ag(001) surface, as well as the relaxation of a three-dimensional spherical particle.

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