Kinetic Monte Carlo Simulations of Methanol Synthesis from Carbon Dioxide and Hydrogen on Cu(111) Catalysts: Statistical Uncertainty Study

Drejc Kopač; Matej Huš; Mitja Ogrizek; Blaž Likozar

doi:10.1021/acs.jpcc.7b04985

Kinetic Monte Carlo Simulations of Methanol Synthesis from Carbon Dioxide and Hydrogen on Cu(111) Catalysts: Statistical Uncertainty Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b04985 ◽

2017 ◽

Vol 121 (33) ◽

pp. 17941-17949 ◽

Cited By ~ 18

Author(s):

Drejc Kopač ◽

Matej Huš ◽

Mitja Ogrizek ◽

Blaž Likozar

Keyword(s):

Carbon Dioxide ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Methanol Synthesis ◽

Kinetic Monte Carlo ◽

Statistical Uncertainty ◽

Kinetic Monte Carlo Simulations

Download Full-text

Relationship between Diffusion and Chemical Exchange in Mixtures of Carbon Dioxide and an Amine-Functionalized Ionic Liquid by High Field NMR and Kinetic Monte Carlo Simulations

The Journal of Physical Chemistry Letters ◽

10.1021/jz500632k ◽

2014 ◽

Vol 5 (10) ◽

pp. 1766-1770 ◽

Cited By ~ 6

Author(s):

Eric D. Hazelbaker ◽

Samir Budhathoki ◽

Han Wang ◽

Jindal Shah ◽

Edward J. Maginn ◽

...

Keyword(s):

Carbon Dioxide ◽

Monte Carlo ◽

Ionic Liquid ◽

Monte Carlo Simulations ◽

High Field ◽

Chemical Exchange ◽

Kinetic Monte Carlo ◽

Functionalized Ionic Liquid ◽

Amine Functionalized ◽

Kinetic Monte Carlo Simulations

Download Full-text

Stochastic Perturbation Algorithms for Kinetic Monte Carlo Simulations

SNA + MC 2013 - Joint International Conference on Supercomputing in Nuclear Applications + Monte Carlo ◽

10.1051/snamc/201403407 ◽

2014 ◽

Author(s):

Hyung Jin Shim

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Kinetic Monte Carlo ◽

Stochastic Perturbation ◽

Kinetic Monte Carlo Simulations

Download Full-text

Zero-variance schemes for kinetic Monte Carlo simulations

The European Physical Journal Plus ◽

10.1140/epjp/s13360-020-00387-8 ◽

2020 ◽

Vol 135 (5) ◽

Cited By ~ 1

Author(s):

Davide Mancusi ◽

Andrea Zoia

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Kinetic Monte Carlo ◽

Kinetic Monte Carlo Simulations

Download Full-text

Kinetic Monte Carlo simulations of vacancy diffusion in nondilute Ni- X ( X = Re, W, Ta) alloys

Physical Review Materials ◽

10.1103/physrevmaterials.2.123403 ◽

2018 ◽

Vol 2 (12) ◽

Cited By ~ 3

Author(s):

Maximilian Grabowski ◽

Jutta Rogal ◽

Ralf Drautz

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Kinetic Monte Carlo ◽

Vacancy Diffusion ◽

Kinetic Monte Carlo Simulations

Download Full-text

Kinetic Monte Carlo Simulations of the Grain-surface Back-diffusion Effect

The Astrophysical Journal ◽

10.3847/1538-4357/aa6ea7 ◽

2017 ◽

Vol 840 (2) ◽

pp. 61 ◽

Cited By ~ 10

Author(s):

Eric R. Willis ◽

Robin T. Garrod

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Kinetic Monte Carlo ◽

Back Diffusion ◽

Diffusion Effect ◽

Kinetic Monte Carlo Simulations ◽

Grain Surface

Download Full-text

Effect of quantum confinement of surface electrons on an atomic motion on nanoislands:Ab initiocalculations and kinetic Monte Carlo simulations

Physical Review B ◽

10.1103/physrevb.78.041405 ◽

2008 ◽

Vol 78 (4) ◽

Cited By ~ 7

Author(s):

A. S. Smirnov ◽

N. N. Negulyaev ◽

L. Niebergall ◽

W. Hergert ◽

A. M. Saletsky ◽

...

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Quantum Confinement ◽

Kinetic Monte Carlo ◽

Atomic Motion ◽

Surface Electrons ◽

Kinetic Monte Carlo Simulations

Download Full-text

Effects of growth conditions on heteroepitaxial thin films: Fast kinetic Monte Carlo simulations

Journal of Crystal Growth ◽

10.1016/j.jcrysgro.2014.09.050 ◽

2015 ◽

Vol 409 ◽

pp. 27-31 ◽

Cited By ~ 4

Author(s):

M. Klawtanong ◽

C. Srinitiwarawong ◽

P. Chatraphorn

Keyword(s):

Thin Films ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Kinetic Monte Carlo ◽

Growth Conditions ◽

Kinetic Monte Carlo Simulations ◽

Fast Kinetic

Download Full-text

Temporal coarse-graining of microscopic-lattice kinetic Monte Carlo simulations viaτleaping

Physical Review E ◽

10.1103/physreve.78.046713 ◽

2008 ◽

Vol 78 (4) ◽

Cited By ~ 11

Author(s):

D. G. Vlachos

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Kinetic Monte Carlo ◽

Coarse Graining ◽

Kinetic Monte Carlo Simulations

Download Full-text

Kinetic Monte Carlo simulations of adatom island decay on Cu(111)

Physical Review B ◽

10.1103/physrevb.64.115428 ◽

2001 ◽

Vol 64 (11) ◽

Cited By ~ 34

Author(s):

Mats I. Larsson

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Kinetic Monte Carlo ◽

Kinetic Monte Carlo Simulations

Download Full-text

Kinetic Monte Carlo simulations of nanoscale compositional patterning during film growth of phase-separated systems

Physical Review B ◽

10.1103/physrevb.73.235406 ◽

2006 ◽

Vol 73 (23) ◽

Cited By ~ 5

Author(s):

J. H. He ◽

C. A. Carosella ◽

G. K. Hubler ◽

S. B. Qadri ◽

J. A. Sprague

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Film Growth ◽

Kinetic Monte Carlo ◽

Kinetic Monte Carlo Simulations

Download Full-text