☆ 4.6 Article

Kinetic Monte Carlo Convergence Demands for Thermochemical Recycling Kinetics of Vinyl Polymers with Dominant Depropagation

PROCESSES (2023)

相关参考文献

注意：仅列出部分参考文献，下载原文获取全部文献信息。

Article Engineering, Chemical

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

Alessandro D. Trigilio et al.

Summary: This study proposes a convergence strategy that avoids relying on subjective visual analysis to set the minimum control volume, thus guaranteeing the minimization of stochastic noise to acceptable values. The strategy was validated in two non-dispersed phase bulk chain-growth polymerization processes. An automated convergence check is recommended to minimize the impact of possible fluctuations in certain simulation targets.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2023)

添加到收藏夹

Article Engineering, Chemical

Monte Carlo simulation of terpolymerization: Optimizing the simulation and post-processing times

Artur S. C. Rego et al.

Summary: Monte Carlo simulations provide a useful and simple approach to understand polymerization reactions. However, obtaining reliable results can be challenging due to computational time and data processing. This study analyzes a steady-state terpolymerization process using Monte Carlo simulations to reduce overall computational time and post-processing efforts. Different sorting algorithms and Python libraries were employed, and the Tim sorting algorithm and Numba library were found to be the most efficient for both simulation and post-processing steps.

CANADIAN JOURNAL OF CHEMICAL ENGINEERING (2023)

添加到收藏夹

Review Thermodynamics

Thermochemical conversion of waste printed circuit boards: Thermal behavior, reaction kinetics, pollutant evolution and corresponding controlling strategies

Zhitong Yao et al.

Summary: With the rapid growth of the global electronics industry, waste printed circuit boards (WPCBs) has become a major concern. This study focuses on thermochemical methods (combustion, pyrolysis, gasification, and hydrothermal process) to effectively manage WPCBs and promote sustainable development in the electronics industry through circular economy.

PROGRESS IN ENERGY AND COMBUSTION SCIENCE (2023)

添加到收藏夹

Article Computer Science, Interdisciplinary Applications

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

A. D. Trigilio et al.

Summary: Monte Carlo modeling is a powerful tool for describing system state variations in engineering systems, and kinetic Monte Carlo simulations show promise in dealing with distributed species. This study compares different search methods and their suitability for different system sizes. The results demonstrate that the optimal search method varies depending on the size of the system.

COMPUTERS & CHEMICAL ENGINEERING (2022)

添加到收藏夹

Article Polymer Science

Kinetic Monte Carlo Tool for Kinetic Modeling of Linear Step-Growth Polymerization: Insight into Recycling of Polyurethanes

Matthew W. Coile et al.

Summary: A kinetic Monte Carlo model of polyurethane polymerization is developed and used to investigate the effect of unequal reactivity of isocyanate on oligomer distributions. Reverse reactions are added to the framework for equilibrium chain length distributions calculations. The concept of ceiling temperature is extended to provide a measure of conditions favoring depolymerization for recycling.

MACROMOLECULAR THEORY AND SIMULATIONS (2022)

添加到收藏夹

Article Polymer Science

Depolymerization of Polymethacrylates by Iron ATRP

Michael R. Martinez et al.

Summary: Polymer recycling is gaining increasing attention in the context of a circular economy. This study reports the depolymerization of poly(methyl methacrylate) (PMMA) and poly(n-butyl methacrylate) (PBMA) through controlled radical polymerizations mediated by iron chloride salts and iron powder. The most effective depolymerization was achieved using zerovalent Fe0 as a supplemental activator and reducing agent.

MACROMOLECULES (2022)

添加到收藏夹

Article Chemistry, Analytical

Simulation of the thermal degradation kinetics of biobased/biodegradable and non-biodegradable polymers using the random chain-scission model. Capabilities and limitations

Mohammad Nahid Siddiqui et al.

Summary: In this study, the thermal degradation of polymers is simulated using the random chain-scission model. By combining experiments and mathematical models, kinetic parameters with physical meaning are obtained for comparing the thermal stability of different polymers. The research shows that the dominant degradation mechanism for several polymers in the range of 30% to 90% relative degree of degradation is random scission.

JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS (2022)

添加到收藏夹

Article Chemistry, Analytical

Modeling of polystyrene degradation using kinetic Monte Carlo

Laura Pires da Mata Costa et al.

Summary: Polystyrene chemical recycling via pyrolysis is an appropriate method for post-consumption material disposal. However, there is a lack of modeling studies on the degradation mechanism. This study developed a detailed mechanistic model to understand the kinetics of polystyrene degradation and validated the model through experimental data.

JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS (2022)

添加到收藏夹

Review Chemistry, Multidisciplinary

Thermochemical conversion of plastic waste to fuels: a review

Sonil Nanda et al.

Summary: Plastics are widely used in various industries, leading to a significant amount of non-biodegradable waste that causes environmental pollution. Waste-to-energy technologies such as thermochemical conversion offer a solution to converting plastic waste into clean fuels and chemicals, reducing waste accumulation, carbon footprints, and being cost-effective.

ENVIRONMENTAL CHEMISTRY LETTERS (2021)

添加到收藏夹

Article Engineering, Environmental

Bridging principal component analysis and method of moments based parameter estimation for grafting of polybutadiene with styrene

Yi-Yang Wu et al.

Summary: The challenge in designing nonlinear polymerization lies in understanding the impact of side reactions and developing modeling techniques to determine kinetic parameters. A combination of MoM kinetic simulations and PCA is proposed as a successful strategy. It is essential to select appropriate experimental responses for estimating kinetic parameters and consider the influence of macropropagation on experimental responses.

CHEMICAL ENGINEERING JOURNAL (2021)

添加到收藏夹

Article Engineering, Chemical

Distribution Changes during Thermal Degradation of Poly(styrene peroxide) by Pairing Tree-Based Kinetic Monte Carlo and Artificial Intelligence Tools

Onur Dogu et al.

Summary: This study presents a tree-based kinetic Monte Carlo model for the isothermal degradation of poly(styrene peroxide) (PSP), which successfully differentiates between 38 end-group pairs. The model utilizes binary trees for fast and accurate calculation of reaction probabilities, and artificial neural networks for tuning kinetic parameters and sensitivity analysis, leading to successful prediction of experimental data. This detailed analysis paves the way for further advancements in chemical recycling of solid plastic waste.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2021)

添加到收藏夹

Article Engineering, Chemical

Adaptable Parallel Acceleration Strategy for Dynamic Monte Carlo Simulations of Polymerization with Microscopic Resolution

Rui Liu et al.

Summary: This study proposes a sub-box parallel strategy to accelerate DMC simulation of polymerization processes, with different parallelizable task granularities for different kinetic reaction mechanisms, and suggests the implementation of simulations on a multicore processor platform or a graphics processing unit platform.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2021)

添加到收藏夹

Review Chemistry, Multidisciplinary

Design principles for intrinsically circular polymers with tunable properties

Changxia Shi et al.

Summary: This perspective discusses design principles for next-generation kinetically trapped, intrinsically circular polymers that can be depolymerized to their monomer state. The principles aim to achieve both the ideal shortest chemical circularity and tunable performance properties. By considering thermodynamics, kinetics, strategies, predictive modeling, and life-cycle assessment, the article presents key challenges and opportunities for sustainable development of iCPs.

CHEM (2021)

添加到收藏夹

Article Polymer Science

Translating Simulated Chain Length and Molar Mass Distributions in Chain-Growth Polymerization for Experimental Comparison and Mechanistic Insight

Yoshi W. Marien et al.

Summary: The article discusses the importance of molar mass distribution (MMD) and chain length distribution (CLD) in polymerization processes, highlighting how different representations can be translated into each other and the potential biases from interchangeably using these representations. Case studies with increasing complexity in polymer products are used to illustrate the relevance of different CLD/MMD representations, providing guidelines for future studies to improve reliability in reporting.

MACROMOLECULAR THEORY AND SIMULATIONS (2021)

添加到收藏夹

Review Thermodynamics

The chemistry of chemical recycling of solid plastic waste via pyrolysis and gasification: State-of-the-art, challenges, and future directions

Onur Dogu et al.

Summary: Chemical recycling of solid plastic waste is crucial for reducing pollution, enabling circular economy. Pyrolysis and gasification technologies show promise in reducing greenhouse gas emissions, but require improved understanding of chemistry and innovative reactor designs.

PROGRESS IN ENERGY AND COMBUSTION SCIENCE (2021)

添加到收藏夹

Article Chemistry, Physical

Computational prediction of the molecular configuration of three-dimensional network polymers

Lies De Keer et al.

Summary: This study presents an approach combining kinetic Monte Carlo and molecular dynamics simulations to predict the chemical and physical interactions between building blocks during the formation of three-dimensional networks. By controlling the real-time incorporation of each building block and functional group, the macroscopic properties of the material can be regulated, leading to the successful synthesis of tailored properties and functions in network polymers.

NATURE MATERIALS (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

Jacket temperature regulation allowing well-defined non-adiabatic lab-scale solution free radical polymerization of acrylates

Mariya Edeleva et al.

Summary: This study utilizes a detailed kinetic Monte Carlo model combined with an energy balance to simulate polymerization reactions under non-isothermal conditions. By adjusting the jacket temperature, safe reactor operation conditions can be achieved.

REACTION CHEMISTRY & ENGINEERING (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

Coupled matrix kinetic Monte Carlo simulations applied for advanced understanding of polymer grafting kinetics

Freddy L. Figueira et al.

Summary: This study introduces a coupled matrix-based Monte Carlo concept to successfully model the polymerization kinetics, focusing on the detailed molecular build-up of grafted/crosslinked polymers. By limiting the single phase grafting of polybutadiene with styrene, the research explores different grafting scenarios and chain length distributions. The CMMC tool allows for the simulation of molecular contributions that are difficult to access experimentally, potentially leading to novel structure-property relationships.

REACTION CHEMISTRY & ENGINEERING (2021)

添加到收藏夹

Review Chemistry, Multidisciplinary

Role of External Field in Polymerization: Mechanism and Kinetics

Yin-Ning Zhou et al.

CHEMICAL REVIEWS (2020)

添加到收藏夹

Article Engineering, Chemical

Thermal Pyrolysis of Polystyrene Aided by a Nitroxide End-Functionality. Experiments and Modeling

Almendra Ordaz-Quintero et al.

PROCESSES (2020)

添加到收藏夹

Review Polymer Science

Progress in Reaction Mechanisms and Reactor Technologies for Thermochemical Recycling of Poly(methyl methacrylate)

Eli K. C. Moens et al.

POLYMERS (2020)

添加到收藏夹

Review Engineering, Chemical

Gillespie-Driven kinetic Monte Carlo Algorithms to Model Events for Bulk or Solution (Bio)Chemical Systems Containing Elemental and Distributed Species

Alessandro D. Trigilio et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2020)

添加到收藏夹

Article Polymer Science

Benchmarking Stochastic and Deterministic Kinetic Modeling of Bulk and Solution Radical Polymerization Processes by Including Six Types of Factors Two

Lies De Keer et al.

MACROMOLECULAR THEORY AND SIMULATIONS (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

Connecting polymer synthesis and chemical recycling on a chain-by-chain basis: a unified matrix-based kinetic Monte Carlo strategy

Kyann De Smit et al.

REACTION CHEMISTRY & ENGINEERING (2020)

添加到收藏夹

Article Engineering, Chemical

Modeling the Distribution of Functional Groups in Semibatch Radical Copolymerization: An Accelerated Stochastic Approach

Amin Nasresfahani et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2018)

添加到收藏夹

Article Engineering, Chemical

A complete understanding of the reaction kinetics for the industrial production process of expandable polystyrene

Lies De Keer et al.

AICHE JOURNAL (2017)

添加到收藏夹

Review Chemistry, Multidisciplinary

Chemical recycling of waste plastics for new materials production

AliReza Rahimi et al.

NATURE REVIEWS CHEMISTRY (2017)

添加到收藏夹

Review Engineering, Biomedical

Low-temperature degradation of Y-TZP ceramics: A systematic review and meta-analysis

G. K. R. Pereira et al.

JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS (2016)

添加到收藏夹

Article Polymer Science

Method of moments: A versatile tool for deterministic modeling of polymerization kinetics

Erlita Mastan et al.

EUROPEAN POLYMER JOURNAL (2015)

添加到收藏夹

Article Engineering, Chemical

Acceleration of Kinetic Monte Carlo Method for the Simulation of Free Radical Copolymerization through Scaling

Hanyu Gao et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2015)

添加到收藏夹

Article Polymer Science

Termination Mechanism in the Radical Polymerization of Methyl Methacrylate and Styrene Determined by the Reaction of Structurally Well-Defined Polymer End Radicals

Yasuyuki Nakamura et al.

MACROMOLECULES (2015)

添加到收藏夹

Article Polymer Science

A Hybrid Algorithm for Accurate and Efficient Monte Carlo Simulations of Free-Radical Polymerization Reactions

Amit K. Tripathi et al.

MACROMOLECULAR THEORY AND SIMULATIONS (2015)

添加到收藏夹

Article Polymer Science

Modeling of Functional Group Distribution in Copolymerization: A Comparison of Deterministic and Stochastic Approaches

M. Ali Parsa et al.

MACROMOLECULAR THEORY AND SIMULATIONS (2014)

添加到收藏夹

Article Polymer Science

Linear Gradient Quality of ATRP Copolymers

Paul H. M. Van Steenberge et al.

MACROMOLECULES (2012)

添加到收藏夹

Article Chemistry, Physical

First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs

Maarten K. Sabbe et al.

CATALYSIS SCIENCE & TECHNOLOGY (2012)

添加到收藏夹

Article Thermodynamics

Thermal degradation behaviors of polyethylene and polypropylene. Part I: Pyrolysis kinetics and mechanisms

A. Aboulkas et al.

ENERGY CONVERSION AND MANAGEMENT (2010)

添加到收藏夹

Article Chemistry, Physical

Hydrogenation of acetylene-ethylene mixtures over Pd and Pd-Ag alloys: First-principles-based kinetic Monte Carlo simulations

Donghai Mei et al.

JOURNAL OF CATALYSIS (2009)

添加到收藏夹

Review Polymer Science

Emulsion polymerization: From fundamental mechanisms to process developments

JM Asua

JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY (2004)

添加到收藏夹

Article Polymer Science

Mechanistic modeling of polymer pyrolysis: Polypropylene

TM Kruse et al.

MACROMOLECULES (2003)

添加到收藏夹

Article Polymer Science

Thermal degradation of poly(methyl methacrylate) (PMMA): modelling of DTG and TG curves

M Ferriol et al.

POLYMER DEGRADATION AND STABILITY (2003)

添加到收藏夹

Article Engineering, Chemical

Single particle modelling for olefin polymerization on supported catalysts: A review and proposals for future developments

TF McKenna et al.

CHEMICAL ENGINEERING SCIENCE (2001)

添加到收藏夹

Article Chemistry, Analytical

Thermal degradation of polystyrene

T Faravelli et al.

JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS (2001)

添加到收藏夹

Article Engineering, Chemical

Detailed mechanistic modeling of polymer degradation: application to polystyrene

TM Kruse et al.

CHEMICAL ENGINEERING SCIENCE (2001)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.