While system identification methods have developed rapidly, modeling the process of batch polymerization reactors still poses challenges. Therefore, designing an intelligent modeling approach for these reactors is important. This paper focuses on ide...
A kinetic model for the dithiolactone-mediated radical polymerization of vinyl monomers based on the persistent radical effect and reversible addition (negligible fragmentation) was used to calculate the polymerization rate and describe molar mass de...
A mechanistic model is proposed to describe the emulsion polymerization processes for the production of styrene–butadiene rubber (SBR) and acrylonitrile–butadiene rubber (NBR) elastomers in trains of continuous stirred tank reactors (CSTR...
Polymerization of isobutylene (IB) for synthesizing highly reactive polyisobutylene (HRPIB) is characterized by a complicated fast intrinsic reaction rate; therefore, the features of its products exhibit a strong dependence on mixing efficiency. To p...
This study explored the kinetics of ultraviolet (UV) laser photoinitiated polymerization in thick polymer systems to achieve improved polymerization efficiency and uniformity. The modeling system comprised an incident UV laser and its reflecting beam...
Forty years after the discovery of metallocene catalysts, there are still several aspects that remain unresolved, especially when the “conventional” alkylaluminum activators are not used. Herein, we systematically investigated the synthes...
The stochastic reaction model (SRM) treats polymerization as a pure probability‐based issue, which is widely applied to simulate various polymerization processes. However, in many studies, active centers were assumed to react with the same prob...
Optimal conditions for maximum efficacy of photoinitiated polymerization are theoretically presented. Analytic formulas are shown for the crosslink time, crosslink depth, and efficacy function. The roles of photoinitiator (PI) concentration, diffusio...
Polymeric biomaterials are widely used in a wide range of biomedical applications due to their unique properties, such as biocompatibility, multi-tunability and easy fabrication. Specifically, polymeric hydrogel materials are extensively utilized as...
Mathematical modeling of olefin polymerization processes has advanced significantly, driven by factors such as the need for higher-quality end products and more environmentally-friendly processes. The modeling studies have had a wide scope, from reac...
This Special Issue (SI) of Processes on Modeling and Simulation of Polymerization Processes (MSPP), and the associated Special Issue reprint, contain papers that deal with this very important area of scientific investigation in polymer science and en...
In this work, two carbocyclic fused pyridineimine nickel analogue systems (Ni1 and Ni2) with different fused member rings were investigated to reveal the relationship between catalyst structure and reaction activity. Multiple linear regression analys...
The reaction kinetics of anionic polymerization for the production of anionic polyamide 6 (aPA6) are widely understood. It is also known that this reaction is very sensitive to external influences such as water. This paper analyzes and quantifies the...
Polymers, as metamaterials, represent an emerging area of research, where designed microstructural geometries lead to the competitively superior mechanical properties in these materials. Such materials are quite broadly used in energy absorption, imp...
The traditional curing methods for thermosetting resins are energy-inefficient and environmentally unfriendly. Frontal polymerization (FP) is a self-sustaining process relying on the exothermic heat of polymerization. During FP, the external energy i...
Given the importance of hyperelastic constitutive models in the design of engineering components, researchers have been developing the improved and new constitutive models in search of a more accurate and even universal performance. Here, a modified...
This work aims to describe and predict the complex mechanical behavior of polymeric cords used as reinforcements in tires. Starting from the observed microstructure of the cords and from macroscopic experimental tests performed on single-ply yarns, a...
Hybrid Lattice Particle modelling (HLPM) is an innovative particular dynamics approach that is established based on a combination of the particle modelling (PM) technique together with the conventional lattice modelling (LM) theory. It is developed f...
This work aims at modeling in detail the polymerization of non-ionized acrylic acid in aqueous solution. The population balances required to evaluate the main average properties of molecular weight were solved by the method of moments. The polymeriza...
Hydrofluorocarbons (HFC) are today widely used as refrigerants, solvents, or aerosols for fire protection. Due to their non-negligible environmental impact, there exists an increasing interest towards their effective separation and recovery, which st...
The interest in the Coordinative Chain Transfer Polymerization (CCTP) of a family of naturally occurring hydrocarbon monomers, namely terpenes, for the production of high-performance rubbers is increasing year by year. In this work, the synthesis of...
The short-chain hydrocarbon polymerization-catalyzed synthetic fuel technology has great development potential in the fields of energy storage and renewable energy. Modeling and optimization of a short-chain hydrocarbon polymerization-catalyzed synth...
In the present paper, a mathematical model is built and implemented to describe the trajectories of mass inventories, pressures and polymer properties with emphasis on final particle size distributions of industrial scale poly(vinyl chloride) suspens...
Organocatalysis is highly efficient in the ring-opening polymerization (ROP) of cyclic esters. A variety of initiators broaden the areas of organocatalysis in polymerization of different monomers, such as lactones, cyclic carbonates, lactides or gyco...
Pancreatic ductal adenocarcinoma (PDAC) elicits a dense stromal response that blocks vascular access because of pericyte coverage of vascular fenestrations. In this way, the PDAC stroma contributes to chemotherapy resistance, and the small-sized nano...
Quantitative structure–property relationship (QSPR) modeling is performed to investigate the role of cycloalkyl-fused rings on the catalytic performance of 46 aryliminopyridyl nickel precatalysts. The catalytic activities for nickel complexes in ethy...
Poly(ethylene phosphates) are promising polymers for use in biomedical applications. Catalytic ring-opening polymerization (ROP) of cyclic ethylene phosphate monomers (CEPMs) is the most effective approach for obtaining these polymers. The mechanism...
The particle size distribution (PSD) in emulsion polymerization (EP) has been modeled in the past using either the pseudo bulk (PB) or the 0-1/0-1-2 approaches. There is some controversy on the proper type of model to be used to simulate the experime...
Ring-opening polymerization (ROP) of cyclic esters (lactones, lactides, cyclic carbonates and phosphates) is an effective tool to synthesize biocompatible and biodegradable polymers. Metal complexes effectively catalyze ROP, a remarkable diversity of...
Understanding the hydrodynamic properties of polymeric coatings is crucial for the rational design of molecular transport involving polymeric surfaces and is relevant to drug delivery, sieving, molecular separations, etc. It has been found that the h...
Water-soluble, carboxylic acid monomers are known to exhibit peculiar kinetics when polymerized in aqueous solution. Namely, their free-radical polymerization rate is affected by several parameters such as monomer concentration, ionic strength, and p...
The study of the styrene–Ground Tire Rubber (GTR) graft radical polymerization is particularly challenging due to the complexity of the underlying kinetic mechanisms and nature of GTR. In this work, an experimental study on two scales (∼10...
Acrylic is increasingly being used in structural engineering applications due to its characteristics of light weight, capability of bulk polymerization, and absence of self-destruction risk, compared to tempered glass. However, structural acrylic exh...
A 5-dimensional Smith-Ewart based model is developed to understand differences for reversible addition-fragmentation chain transfer (RAFT) miniemulsion polymerization with theoretical agents mimicking cases of slow fragmentation, cross-termination, a...
Organic-modified ceramics (Ormocer) are an outstanding class of hybrid materials due to the fact of their various excellent properties, and they have been successfully used in two-photon polymerization microfabrication fields. A series of functional...
The kinetic model is a crucial tool for optimizing polymer synthesis protocols and facilitating the scaled-up production processes of the CO2-responsive polymer poly(N-[3-(dimethylamino)propyl]-acrylamide)-b-poly(methyl methacrylate)(PDMAPAm-b-PMMA),...
In this study, a mathematical model for the time evolution of molecular weight distribution (MWD) was developed. This temporal model is based on the well-known Ziegler–Natta polymerization mechanism and reaction kinetics by the parametric solvi...
PLA is one of the most promising bio-compostable and bio-degradable thermoplastic polymers made from renewable sources. PLA is generally produced by ring opening polymerization (ROP) of lactide using the metallic/bimetallic catalyst (Sn, Zn, and Al)...
Nanotechnology and nanoparticles (NPs) are at the forefront of modern research, particularly in the case of healthcare therapeutic applications. Polymeric NPs, specifically, hold high promise for these purposes, including towards oral diseases. Caref...
The durability of polymeric materials is closely linked to their degradation under specific operating conditions when different stressors—general or specific, such as high temperature, sunlight or ionizing radiation, solvents, or mechanical str...
In a recent study, we demonstrated that vaccination with the polymeric F1 capsule antigen of the plague pathogen Yersinia pestis led to the rapid induction of a protective humoral immune response via the pivotal activation of innate-like B1b cells. C...
Due to the difficulty of accurately characterizing properties such as the molecular weight (Mn) and grafting density (σ) of gradient brushes (GBs), these properties are traditionally assumed to be uniform in space to simplify analysis. Applying...
A significant proportion of natural gas (NG) is produced in cold climates, where conditions are relevant to the formation of gas hydrates in raw gas stream. Methanol is often used as an effective inhibitor of hydrate formation. Further conditioning o...
Generic polymer models capturing the chain connectivity and the non-bonded excluded-volume interactions between polymer segments can be classified into hard- and soft-core models depending on their non-bonded pair potential. Here we compared the corr...
Fiber-reinforced concrete (FRC) is increasingly used in structural applications owing to its benefits in terms of toughness, durability, ductility, construction cost and time. However, research on the creep behavior of FRC has not kept pace with othe...
A generic model was developed for studies of the polymerization process of regular branched macromolecules. Monte Carlo simulations were performed employing the Dynamic Lattice Liquid algorithm to study this process. A core-first methodology was used...
A model of the polymerization process during the formation of a pair of polymer brushes was designed and investigated. The obtained system consisted of two impenetrable parallel surfaces with the same number of chains grafted on both surfaces. Coarse...
In heterogeneous Ziegler-Natta catalysts for olefin polymerization, isolation of a single type of active sites is a kind of ambition, which would solve long-standing questions on the relationship between active site and polymer structures. In this pa...
Polyolefins play a role in industries and are typically manufactured using two types of reactors: high-pressure tubular reactors and fluidized bed reactors. An innovative technology called the Multizone Circulating reactor (MZCR) has emerged, which i...
We studied the properties of a reaction front that forms in irreversible reaction–diffusion systems with concentration-dependent diffusivities during the synthesis of polymer brushes. A coarse-grained model of the polymerization process during the fo...
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