In silico tracking of topological variations in hyperbranched polymers synthesis
In this work, a modeling study of the average and distributed properties of hyperbranched
polymers has been performed. A kinetic Monte Carlo algorithm was developed to trace the …
polymers has been performed. A kinetic Monte Carlo algorithm was developed to trace the …
Scaling Acceleration Algorithm for Hybrid Kinetic Monte Carlo Simulation of Linear Radical Polymerization
Y Fang, H Gao - Macromolecules, 2023 - ACS Publications
Polymer materials design is essential in a wide range of industries, and the simulation of
polymerization reactions provides a promising approach to the efficient design of synthesis …
polymerization reactions provides a promising approach to the efficient design of synthesis …
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 …
Influencing molecular dynamics simulations of ion-exchange membranes by considering comonomer propagation
TG Mason, BD Freeman, EI Izgorodina - Macromolecules, 2023 - ACS Publications
Ionic cross-linked copolymers have been successfully used as ion-exchange membranes
(IEMs) for many years, with charged functional groups encouraging ion transport through …
(IEMs) for many years, with charged functional groups encouraging ion transport through …
The Dynamic Interplay of Cross-Linking and Exchange Reaction Probabilities during Vitrimer Synthesis: A Monte Carlo Approach
Covalent adaptable networks (CANs) are based on an associative exchange mechanism,
and hence, vitrimers have been shown to be an attractive candidate for the synthesis of …
and hence, vitrimers have been shown to be an attractive candidate for the synthesis of …
Simulation of Molecular and Particle Properties of Polypropylene Produced in Multizone Circulating Reactors
Multizone circulating reactor (MZCR) technology is an emerging and advanced olefin
polymerization process, which allows the production of intimate mixtures of polyolefins with …
polymerization process, which allows the production of intimate mixtures of polyolefins with …
Simulation of mass transfer and kinetics during double‐network formation using a heterogeneous model
A detailed heterogeneous model considering the thermodynamic incompatibility was
developed to simulate polyurethane/poly (methyl methacrylate)(PU/PMMA) interpenetrating …
developed to simulate polyurethane/poly (methyl methacrylate)(PU/PMMA) interpenetrating …
Quantum chemical calculation driven insights into deep eutectic solvent‐accelerated photoinduced reversible complexation‐mediated polymerization
S Li, X Fu, YN Zhou, ZX Liu, LX Hou, ZH Luo - AIChE Journal, 2024 - Wiley Online Library
Deep eutectic solvent (DES) is used as both photocatalyst and solvent for photoinduced
reversible complexation‐mediated polymerization (photo‐RCMP), which enables a rapid …
reversible complexation‐mediated polymerization (photo‐RCMP), which enables a rapid …
[HTML][HTML] Exploring the ring-opening metathesis polymerization process by kinetic Monte Carlo simulation
Investigating the kinetics of polymerization reactions is a powerful tool to obtain information
for the engineering design of such processes. It provides insights into how the relative rates …
for the engineering design of such processes. It provides insights into how the relative rates …
A novel model for tracking copolymerization kinetics: Sequence structure quality evaluation
Precise control over sequence structure in copolymers is essential for chemical product
engineering. The complexity of sequence structures results in the challenging …
engineering. The complexity of sequence structures results in the challenging …