Numerical techniques for the solution of the molecular weight distribution in polymerization mechanisms, state of the art

E Saldívar‐Guerra - Macromolecular Reaction Engineering, 2020 - Wiley Online Library
The molecular weight distribution (MWD) is possibly the most important characteristic of a
polymer. Polymers derive many of their physical properties from their MWD. Therefore, since …

Gillespie-driven kinetic Monte Carlo algorithms to model events for bulk or solution (bio) chemical systems containing elemental and distributed species

AD Trigilio, YW Marien… - Industrial & …, 2020 - ACS Publications
Stochastic modeling techniques have emerged as a powerful tool to study the time evolution
of processes in many research fields including (bio) chemical engineering and biology. One …

Adsorption onto zeolites: molecular perspective

A Salmankhani, SS Mousavi Khadem, F Seidi… - Chemical Papers, 2021 - Springer
Abstract 2D minerals are among key elements of advanced systems, but the need for
understanding their interactions/reactions with materials and systems in which they are …

Chitosan/polyvinyl alcohol nanofibrous membranes: towards green super-adsorbents for toxic gases

G Sargazi, D Afzali, A Mostafavi, A Shadman… - Heliyon, 2019 - cell.com
Removal of hazardous gases from the atmosphere has become a big challenge for
scientists and engineers alike. Eco-friendly nature of biopolymers has given a new …

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 …

Intelligent Monte Carlo: a new paradigm for inverse polymerization engineering

Y Mohammadi, MR Saeb, A Penlidis… - Macromolecular …, 2018 - Wiley Online Library
Traditional computational methods simulate the microstructure of polymer chains from input
reaction conditions, but a need exists for predicting optimum reaction conditions in a …

Tandem organic dye-sensitized solar cells: Looking for higher performance and durability

M Hosseinnezhad, A Shadman, B Rezaee… - Photonics and …, 2018 - Elsevier
High-performance dye-sensitized solar cells (DSSCs) are the result of state-of-the-art blend
of knowledge and experience; but finding accurate sensitizers from one side and explicit …

Prediction of the oligomer distribution after degradation of (Co) polymers with inserted break points

F Liausvia, W Rusli, A van Herk - Macromolecular Theory and …, 2021 - Wiley Online Library
Introduction of some weaker break points in otherwise all carbon backbone polymers
produced via chain growth polymerizations can facilitate easy recycling and/or …

Biocompatible PLA/PHB coatings obtained from controlled solid state polymerization

TP Dawin, Z Ahmadi, FA Taromi - Progress in Organic Coatings, 2019 - Elsevier
Biocompatible blends of polylactic acid (PLA) and polyhydroxybutyrate (PHB) were
fabricated using solid state polymerization (SSP) in the presence of the pyromellitic …

Kinetic analysis of continuous reaction data for RAFT and free radical copolymerization with acrylic and styrenic monomers

JS Siqueira, FH Florenzano, WF Reed - Polymer, 2021 - Elsevier
Free radical (FR) and Reversible Addition Fragmentation Chain Transfer (RAFT)
copolymerization rates for styrenic monomers in bulk and aqueous reactions were …