Simulation time analysis of kinetic Monte Carlo algorithmic steps for basic radical (de)polymerization kinetics of linear polymers
Alessandro D. Trigilio, Yoshi W. Marien, Mariya Edeleva, Dagmar D’hooge, Paul Van Steenberge
Abstract
Data structures and algorithms for distributed species allowing to minimize kinetic Monte Carlo simulation times are presented.
Topics & Concepts
Monte Carlo methodKinetic Monte CarloDynamic Monte Carlo methodKineticsKinetic energyStatistical physicsPolymerizationPolymerLinear polymerComputer scienceChemistryPhysicsMathematicsClassical mechanicsOrganic chemistryStatisticsPolymer crystallization and propertiesAdvanced Polymer Synthesis and CharacterizationMachine Learning in Materials Science