4.5 Article

Exact distributed kinetic Monte Carlo simulations for on-lattice chemical kinetics: lessons learnt from medium- and large-scale benchmarks

Related references

Note: Only part of the references are listed.
Article Computer Science, Interdisciplinary Applications

Coupling the time-warp algorithm with the graph-theoretical kinetic Monte Carlo framework for distributed simulations of heterogeneous catalysts

Srikanth Ravipati et al.

Summary: Despite the widespread adoption of kinetic Monte Carlo simulations in surface science and heterogeneous catalysis, the sequential nature of the framework limits the accessible length scales. By coupling the Time-Warp algorithm with the Graph-Theoretical KMC framework and implementing it in Zacros, researchers have enabled distributed computing capabilities in KMC simulations. This advancement opens up opportunities for detailed meso-scale studies of heterogeneous catalysts and closer comparisons of theory with experiments.

COMPUTER PHYSICS COMMUNICATIONS (2022)

Article Chemistry, Physical

Kinetic Monte Carlo simulations for heterogeneous catalysis: Fundamentals, current status, and challenges

M. Pineda et al.

Summary: This Perspective briefly outlines the basic principles, computational challenges, successful applications, as well as future directions and opportunities of the kinetic modeling approach combining Kinetic Monte Carlo (KMC) simulations and first-principles (1p)-based calculations. This approach provides accurate insights into reactions over surfaces, which is crucial for the rational design of novel catalysts.

JOURNAL OF CHEMICAL PHYSICS (2022)

Review Computer Science, Information Systems

Chemical Wave Computing from Labware to Electrical Systems

Theodoros Panagiotis Chatzinikolaou et al.

Summary: This paper studies the inspiration from wave-based computing on chemical media towards the implementation of equivalent systems on oscillating memristive circuits. By developing electrical circuits that imitate the dynamics of chemical computers, the non-linear behavior of the chemical systems can be facilitated.

ELECTRONICS (2022)

Article Chemistry, Physical

A Caching Scheme To Accelerate Kinetic Monte Carlo Simulations of Catalytic Reactions

Srikanth Ravipati et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2020)

Article Chemistry, Physical

Comparison of Queueing Data-Structures for Kinetic Monte Carlo Simulations of Heterogeneous Catalysts

Giannis D. Savva et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2020)

Article Chemistry, Physical

A DFT and KMC based study on the mechanism of the water gas shift reaction on the Pd(100) surface

Arunabhiram Chutia et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

Review Chemistry, Multidisciplinary

Boosting Rechargeable Batteries R&D by Multiscale Modeling: Myth or Reality?

Alejandro A. Franco et al.

CHEMICAL REVIEWS (2019)

Article Chemistry, Physical

Quantifying Pore Width Effects on Diffusivity via a Novel 3D Stochastic Approach with Input from Atomistic Molecular Dynamics Simulations

Maria Apostolopoulou et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

Article Computer Science, Interdisciplinary Applications

SQERTSS: Dynamic rank based throttling of transition probabilities in kinetic Monte Carlo simulations

Thomas Danielson et al.

COMPUTER PHYSICS COMMUNICATIONS (2017)

Proceedings Paper Computer Science, Interdisciplinary Applications

Relation of Parallel Discrete Event Simulation algorithms with physical models

L. N. Shchur et al.

XXVI IUPAP CONFERENCE ON COMPUTATIONAL PHYSICS (CCP2014) (2015)

Article Computer Science, Interdisciplinary Applications

KMCLib: A general framework for lattice kinetic Monte Carlo (KMC) simulations

Mikael Leetmaa et al.

COMPUTER PHYSICS COMMUNICATIONS (2014)

Article Computer Science, Interdisciplinary Applications

kmos: A lattice kinetic Monte Carlo framework

Max J. Hoffmann et al.

COMPUTER PHYSICS COMMUNICATIONS (2014)

Article Chemistry, Physical

Application of kinetic Monte Carlo method to equilibrium systems: Vapour-liquid equilibria

E. A. Ustinov et al.

JOURNAL OF COLLOID AND INTERFACE SCIENCE (2012)

Article Computer Science, Interdisciplinary Applications

Hierarchical fractional-step approximations and parallel kinetic Monte Carlo algorithms

Giorgos Arampatzis et al.

JOURNAL OF COMPUTATIONAL PHYSICS (2012)

Article Chemistry, Physical

A graph-theoretical kinetic Monte Carlo framework for on-lattice chemical kinetics

Michail Stamatakis et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Accurate acceleration of kinetic Monte Carlo simulations through the modification of rate constants

Abhijit Chatterjee et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Engineering, Multidisciplinary

The kinetic Monte Carlo method: Foundation, implementation, and application

Corbett C. Battaile

COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING (2008)

Article Computer Science, Interdisciplinary Applications

Synchronous parallel kinetic Monte Carlo for continuum diffusion-reaction systems

E. Martinez et al.

JOURNAL OF COMPUTATIONAL PHYSICS (2008)

Review Computer Science, Interdisciplinary Applications

An overview of spatial microscopic and accelerated kinetic Monte Carlo methods

Abhijit Chatterjee et al.

JOURNAL OF COMPUTER-AIDED MATERIALS DESIGN (2007)

Article Physics, Fluids & Plasmas

Synchronous relaxation algorithm for parallel kinetic Monte Carlo simulations of thin film growth

Michael Merrick et al.

PHYSICAL REVIEW E (2007)

Review Physics, Multidisciplinary

Control of waves, patterns and turbulence in chemical systems

AS Mikhailov et al.

PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS (2006)

Article Physics, Fluids & Plasmas

Evolution of time horizons in parallel and grid simulations

LN Shchur et al.

PHYSICAL REVIEW E (2004)

Article Multidisciplinary Sciences

Suppressing roughness of virtual times in parallel discrete-event simulations

G Korniss et al.

SCIENCE (2003)

Article Physics, Fluids & Plasmas

Kinetic Monte Carlo simulations with minimal searching

TP Schulze

PHYSICAL REVIEW E (2002)