Optimal search methods for selecting distributed species in Gillespie-based kinetic Monte Carlo

Toward an Automated Convergence Tool for Kinetic Monte Carlo Simulation of Conversion, Distributions, and Their Averages in Non-dispersed Phase Linear Chain-Growth Polymerization

“…All the simulations have been analyzed using the in-house Fortran tools and compiled using the Intel(R) Visual Fortran Compiler XE 15.0.6.285 with active compiler optimization (O3) on a desktop computer with an Intel i7�8650U processor consistent with previous work. 7,29,31 2.2. Control Volumes and Automated Convergence Strategy.…”

“…As simple as these steps may be, the main drawback in implementing k MC algorithms, specifically with distributed species, is the large number of iterations to complete a simulation and the computation time required per iteration. Hence, significant effort has been dedicated to optimizing k MC tools from a pure computational perspective for a single core processing unit, both generalizing the algorithmic approach and improving the individual methods used to sample the distributed species. ,− An important differentiator between methods is the range of simulation targets to be inspected with more demanding simulations; thus, higher control volumes in case complete distributions are requested.…”

Simulation time analysis of kinetic Monte Carlo algorithmic steps for basic radical (de)polymerization kinetics of linear polymers

“…2 Search methods considered in the present work for kinetic Monte Carlo (kMC) modeling with distributed species and their performance testing for three common (de)polymerization processes; also included are the isolated tests from our previous work for a fully populated distributions, as defined by an exponential distribution, a Gaussian distribution, and a bimodal Gaussian distribution. 1 Reaction Chemistry & Engineering Paper in which r is a uniformly distributed random number between 0 and 1 and a 0 = P a μ . For more complex chemical systems, such as those involving distributed species, this original kMC algorithm must be embedded in a larger framework.…”

“…Importantly, the second step has been identified as the main computational bottleneck, specifically regarding sampling distributed species to act as reagent(s) for a selected reaction event. 1,78,79 For illustration purposes, Fig. 1 shows the percentage of the simulation time employed in sampling operations for the three (simplified) chemical processes studied in this work.…”

Kinetic modeling of simultaneous polycondensation and free radical polymerization for polyurethane/poly(methyl methacrylate) interpenetrating polymer network

“…By generating random numbers distributed in the interval (0,1), the specific reaction type and the time interval between two reactions are determined. For each PU or acrylic chain, the chain length, composition, number of reactive centers, number of reactive groups, number of branching points, number of crosslinking points, and so on are stored in matrix S or R. If the selected reaction involves at least one distributed species (e.g., PU chain or acrylic chain), a linear search algorithm is performed to identify the sequence number(s) of the chain(s) 55. The information of the corresponding sequence in the matrix is updated.…”