Toward an automated convergence tool for kinetic Monte Carlo simulation of conversion, distributions, and their averages in non-dispersed phase linear chain-growth …
AD Trigilio, YW Marien… - Industrial & …, 2023 - ACS Publications
The time evolution of (bio) chemical processes, specifically those involving distributed
species as in polymer synthesis and recycling, can be obtained using Gillespie-based …
species as in polymer synthesis and recycling, can be obtained using Gillespie-based …
Using Active Learning for the Computational Design of Polymer Molecular Weight Distributions
The design of the reaction conditions is essential for controlling polymerization to synthesize
polymers with desired properties. However, the experimental screening of the reaction …
polymers with desired properties. However, the experimental screening of the reaction …
Simulation time analysis of kinetic Monte Carlo algorithmic steps for basic radical (de) polymerization kinetics of linear polymers
AD Trigilio, YW Marien, M Edeleva… - Reaction Chemistry & …, 2023 - pubs.rsc.org
The relevance of kinetic Monte Carlo (kMC) algorithms and modeling to obtain and tune
detailed molecular information for (bio) chemical kinetic systems is growing. A bottleneck …
detailed molecular information for (bio) chemical kinetic systems is growing. A bottleneck …
[HTML][HTML] Kinetic Monte Carlo Convergence Demands for Thermochemical Recycling Kinetics of Vinyl Polymers with Dominant Depropagation
As societal interest in recycling of plastics increases, modeling thermochemical recycling of
vinyl polymers, eg, via pyrolysis or reactive extrusion, becomes increasingly important. A key …
vinyl polymers, eg, via pyrolysis or reactive extrusion, becomes increasingly important. A key …
[HTML][HTML] Understanding ceiling temperature as a predictive design parameter for circular polymers
The rise of polymeric materials marks a notable achievement of the past century, yet
challenges in recycling have led to their accumulation in various environments. Efforts to …
challenges in recycling have led to their accumulation in various environments. Efforts to …
[图书][B] Computational modeling of polymerization and degradation of complex polymer systems
RE Harmon - 2022 - search.proquest.com
Oil paintings are complex works of art, even on the molecular level. Drying oils cure into a
solid film through autoxidation and polymerization reactions and then degrade, leading to …
solid film through autoxidation and polymerization reactions and then degrade, leading to …