Kinetic Monte Carlo simulations of water ice porosity: extrapolations of deposition parameters from the laboratory to interstellar space

2018 ◽  
Vol 20 (8) ◽  
pp. 5553-5568 ◽  
Author(s):  
Aspen R. Clements ◽  
Brandon Berk ◽  
Ilsa R. Cooke ◽  
Robin T. Garrod
Keyword(s):  
Monte Carlo ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Model ◽  
Amorphous Solid ◽  
Interstellar Space ◽  
Water Ice ◽  
Dark Clouds ◽  
Deposition Parameters ◽  
Experimental Laboratory ◽  
Kinetic Monte Carlo Simulations

Using an off-lattice kinetic Monte Carlo model we reproduce experimental laboratory trends in the density of amorphous solid water (ASW) for varied deposition angle, rate and surface temperature. Extrapolation of the model to conditions appropriate to protoplanetary disks and interstellar dark clouds indicate that these ices may be less porous than laboratory ices.

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

scholarly journals Energy transport in conjugated polymers: electronic structure and kinetic Monte Carlo simulations

2020 ◽  
Author(s):  
Laura Simonassi Raso de Paiva ◽  
Leonardo Evaristo de Sousa ◽  
Pedro Henrique de Oliveira Neto
Keyword(s):  
Monte Carlo ◽  
Optical Properties ◽  
Conjugated Polymers ◽  
Energy Transport ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Model ◽  
Active Materials ◽  
Exciton Diffusion ◽  
Polymeric Chains ◽  
Kinetic Monte Carlo Simulations

Conjugated polymers are materials that have attracted much attention from the research community because of their charge and energy transport properties. In this sense, it is necessary to understand the mechanism behind exciton transfer in this particular class of systems. However, direct application of procedures done for different organic compounds is not straightforward for long polymeric chains, because such procedures would be computationally impracticable. In that matter, alternative treatments are required. In this work, we perform spectrum simulations for poly-thiophene (PTH) and poly(p-phenylene vinylene) (PPV) chains by analyzing the evolution of electronic properties with oligomer sizes and its effects on exciton diffusion. Furthermore, employing a kinetic Monte Carlo model, we also investigate the efficiency of intrachain exciton diffusion. Our results show a reliable description of the optical properties for long polymeric chains, and a comparison is made between the different approaches in describing the optical properties of such polymers. This study may be useful in the development of more sophisticated optoelectronic devices that use conjugated polymers as its active materials.

scholarly journals Understanding filamentary growth in electrochemical metallization memory cells using kinetic Monte Carlo simulations

Nanoscale ◽  
2015 ◽  
Vol 7 (29) ◽  
pp. 12673-12681 ◽  
Author(s):  
Stephan Menzel ◽  
Philip Kaupmann ◽  
Rainer Waser
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Mechanical Stress ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Model ◽  
Memory Cells ◽  
Kinetic Monte Carlo Simulations

A kinetic Monte Carlo model for ECM cells is presented that explains the influence of mechanical stress on filamentary growth.

scholarly journals Kinetic Monte Carlo simulations of organic ferroelectrics

2019 ◽  
Vol 21 (3) ◽  
pp. 1375-1383 ◽  
Author(s):  
Tim D. Cornelissen ◽  
Michal Biler ◽  
Indre Urbanaviciute ◽  
Patrick Norman ◽  
Mathieu Linares ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Model ◽  
Organic Ferroelectrics ◽  
Kinetic Monte Carlo Simulations ◽  
Insight Into

A newly developed kinetic Monte Carlo model for organic ferroelectrics gives insight into switching kinetics.

Kinetic Monte Carlo Simulation of Impurity Effects on Nucleation and Growth of SiC Clusters on Si(100)

2013 ◽  
Vol 740-742 ◽  
pp. 393-396
Author(s):  
Maxim N. Lubov ◽  
Jörg Pezoldt ◽  
Yuri V. Trushin
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Cluster Size ◽  
Kinetic Monte Carlo ◽  
Nucleation And Growth ◽  
Nucleation Density ◽  
Nucleation Process ◽  
Impurity Effects ◽  
Kinetic Monte Carlo Simulations ◽  
The Mean

The influence of attractive and repulsive impurities on the nucleation process of the SiC clusters on Si(100) surface was investigated. Kinetic Monte Carlo simulations of the SiC clusters growth show that that increase of the impurity concentration (both attractive and repulsive) leads to decrease of the mean cluster size and rise of the nucleation density of the clusters.

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