4.6 Article

Computational modeling toward full chain of polypropylene production: From molecular to industrial scale

Related references

Note: Only part of the references are listed.
Article Engineering, Chemical

Insights into ensemble learning-based data-driven model for safety-related property of chemical substances

Zihao Wang et al.

Summary: This study employs stacking-based ensemble learning to comprehensively investigate safety-related properties for risk assessment, showing that ensemble models outperform standard individual models in predictive accuracy, indicating the effectiveness of ensemble learning in improving model performance.

CHEMICAL ENGINEERING SCIENCE (2022)

Review Engineering, Chemical

Slurry-phase ethylene polymerization processes: a review on multiscale modeling and simulations

Amit K. Thakur et al.

Summary: This article reviews the slurry polymerization processes for producing polyethylene and the use of multiscale modeling and simulation in slurry reactors. The multiscale modeling framework includes kinetic models, single-particle diffusion models, multiphase hydrodynamics, phase equilibria, and overall mass and heat balances. Guidelines for reducing computational effort in simulating industrial reactors are proposed for optimization studies.

REVIEWS IN CHEMICAL ENGINEERING (2022)

Article Engineering, Chemical

A systematic modeling methodology of deep neural network-based structure-property relationship for rapid and reliable prediction on flashpoints

Huaqiang Wen et al.

Summary: The research proposes a systematic approach to solving key problems in DNN-based QSPR modeling, including applicability domain and prediction uncertainty, using multiple machine learning technologies. The method extracts features through principal component analysis and kernel PCA, defines a detailed applicability domain using the K-means algorithm, and further analyzes prediction uncertainty.

AICHE JOURNAL (2022)

Review Polymer Science

Precision polymer synthesis by controlled radical polymerization: Fusing the progress from polymer chemistry and reaction engineering

Yin-Ning Zhou et al.

Summary: Controlled radical polymerization, also known as reversible deactivation radical polymerization, is a revolutionary discovery in polymer science. Its mild reaction conditions, broad applicability, and ability to produce well-defined functional polymers have attracted significant interest from academia and industry.

PROGRESS IN POLYMER SCIENCE (2022)

Article Engineering, Multidisciplinary

Balancing the toughness and strength in polypropylene composites

Kamyar Shirvanimoghaddam et al.

Summary: Fracture toughness is a key performance indicator when selecting plastics for critical structural applications, and enhancing fracture toughness by incorporating elastomers into plastics is a effective strategy. However, the toughening mechanism in polypropylene composites requires careful study due to the presence of a second phase and the importance of interfacial bonding. This paper provides an overview of toughening mechanism in thermoplastic composites and discusses the factors influencing the efficiency of toughened polymer composites.

COMPOSITES PART B-ENGINEERING (2021)

Article Engineering, Environmental

Two-phase multi-scale modeling of a tubular loop propylene polymerization reactor

Tahyna B. Fontoura et al.

Summary: This paper presents a new two-phase multi-scale mathematical model for describing the bulk polymerization of propylene in a tubular loop reactor, taking into account transient mass and energy balances for the liquid and solid phases, as well as population balance equations for particles size distributions. Computational simulations show that inter-phase mass and energy transport constraints can significantly influence the properties of the final product.

CHEMICAL ENGINEERING JOURNAL ADVANCES (2021)

Article Computer Science, Interdisciplinary Applications

Predictive two-phase modeling and improvement for industrial Unipol® polypropylene process - Development and a case study

Eslam S. Sbaaei et al.

COMPUTERS & CHEMICAL ENGINEERING (2020)

Article Chemistry, Inorganic & Nuclear

Propylene polymerization using TiCln(OR)(4-n) catalysts: Theoretical analysis and experimental investigation

Kefeng Xie et al.

JOURNAL OF ORGANOMETALLIC CHEMISTRY (2018)

Article Chemistry, Multidisciplinary

Heat transfer effect in scaling-up a fluidized bed reactor for propylene polymerization

Panut Bumphenkiattikul et al.

RSC ADVANCES (2018)

Article Chemistry, Multidisciplinary

DETERMINING FINAL PRODUCT PROPERTIES AND KINETICS STUDIES OF POLYPROPYLENE POLYMERIZATION BY A VALIDATED MATHEMATICAL MODEL

Gholam Hossain Varshouee et al.

BULLETIN OF THE CHEMICAL SOCIETY OF ETHIOPIA (2018)

Article Engineering, Chemical

Propylene Polymerization Reactor Control and Estimation Using a Particle Filter and Neural Network

Ana Carolina Spindola Rangel Dias et al.

MACROMOLECULAR REACTION ENGINEERING (2017)

Article Computer Science, Artificial Intelligence

Robust learning algorithm for multiplicative neuron model artificial neural networks

Eren Bas et al.

EXPERT SYSTEMS WITH APPLICATIONS (2016)

Article Chemistry, Multidisciplinary

Dynamic simulation of liquid polymerization reactors in Sheripol process for polypropylene

Shin Hyuk Kim et al.

JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY (2016)

Review Engineering, Chemical

State-of-the-Art and Progress in Method of Moments for the Model-Based Reversible-Deactivation Radical Polymerization

Yin-Ning Zhou et al.

MACROMOLECULAR REACTION ENGINEERING (2016)

Review Polymer Science

The strength of multi-scale modeling to unveil the complexity of radical polymerization

Dagmar R. D'hooge et al.

PROGRESS IN POLYMER SCIENCE (2016)

Article Polymer Science

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

Erlita Mastan et al.

EUROPEAN POLYMER JOURNAL (2015)

Article Engineering, Chemical

Comprehensive Study of Reactants Depletion in Catalytic Olefin Polymerization Industrial Loop Reactors

Apostolos Krallis et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2015)

Article Computer Science, Artificial Intelligence

Optimal online soft sensor for product quality monitoring in propylene polymerization process

Zhong Cheng et al.

NEUROCOMPUTING (2015)

Review Polymer Science

Modeling and theoretical development in controlled radical polymerization

Erlita Mastan et al.

PROGRESS IN POLYMER SCIENCE (2015)

Article Engineering, Environmental

Modeling of propylene polymerization with long chain branching

Anitha Mogilicharla et al.

CHEMICAL ENGINEERING JOURNAL (2014)

Review Chemistry, Multidisciplinary

Flow induced crystallisation of polymers

Gaetano Lamberti

CHEMICAL SOCIETY REVIEWS (2014)

Article Computer Science, Interdisciplinary Applications

Multi-scale product property model of polypropylene produced in a FBR: From chemical process engineering to product engineering

Ya-Ping Zhu et al.

COMPUTERS & CHEMICAL ENGINEERING (2014)

Article Engineering, Chemical

Experimental and Modeling Analysis of Propylene Polymerization in a Pilot-Scale Fluidized Bed Reactor

Ahmad Shamiri et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2014)

Review Chemistry, Multidisciplinary

CFD simulation of fluidized bed reactors for polyolefin production - A review

M. J. H. Khan et al.

JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY (2014)

Article Engineering, Chemical

Modeling and Simulation of Ethylene Polymerization in Industrial Slurry Reactor Series

Meng Weijuan et al.

CHINESE JOURNAL OF CHEMICAL ENGINEERING (2013)

Article Polymer Science

How Well Can DFT Reproduce Key Interactions in Ziegler-Natta Systems?

Andrea Correa et al.

MACROMOLECULAR CHEMISTRY AND PHYSICS (2013)

Article Computer Science, Interdisciplinary Applications

Dual composition control and soft estimation for a pilot distillation column using a neurogenetic design

J. Fernandez de Canete et al.

COMPUTERS & CHEMICAL ENGINEERING (2012)

Article Engineering, Chemical

A CFD Modeling Approach to Design a New Gas Barrier in a Multizone Circulating Polymerization Reactor

Wei-Cheng Yan et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2012)

Article Chemistry, Inorganic & Nuclear

A DFT study on the effect of hydrogen in ethylene and propylene polymerization using a Ti-based heterogeneous Ziegler-Natta catalyst

Naeimeh Bahri-Laleh et al.

JOURNAL OF ORGANOMETALLIC CHEMISTRY (2012)

Article Chemistry, Physical

Kinetic modeling of slurry propylene polymerization using a heterogeneous multi-site type Ziegler-Natta catalyst

Hanieh Nassiri et al.

REACTION KINETICS MECHANISMS AND CATALYSIS (2012)

Article Engineering, Chemical

Coupling of CFD with PBM for a pilot-plant tubular loop polymerization reactor

Wei-Cheng Yan et al.

CHEMICAL ENGINEERING SCIENCE (2011)

Article Engineering, Chemical

Steady-State and Dynamic Modeling of the Basell Multireactor Olefin Polymerization Process

Zu-Wei Zheng et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2011)

Article Polymer Science

Coupled-Single-Particle and Monte Carlo Model for Propylene Polymerization

Wei Wang et al.

JOURNAL OF APPLIED POLYMER SCIENCE (2011)

Article Polymer Science

Moving up and down the Titanium Oxidation State in Ziegler-Natta Catalysis

Naeimeh Bahri-Laleh et al.

MACROMOLECULES (2011)

Article Engineering, Chemical

A fundamental CFD study of the gas-solid flow field in fluidized bed polymerization reactors

Xi-Zhong Chen et al.

POWDER TECHNOLOGY (2011)

Article Engineering, Chemical

Numerical Simulation of the Gas-Solid Flow in Fluidized-Bed Polymerization Reactors

De-Pan Shi et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2010)

Article Polymer Science

Multiple Active Site Monte Carlo Model for Heterogeneous Ziegler-Natta Propylene Polymerization

Zheng-Hong Luo et al.

JOURNAL OF APPLIED POLYMER SCIENCE (2010)

Article Engineering, Chemical

Numerical simulation of liquid-solid two-phase flow in a tubular loop polymerization reactor

De-Pan Shi et al.

POWDER TECHNOLOGY (2010)

Article Engineering, Environmental

Steady-state particle size distribution modeling of polypropylene produced in tubular loop reactors

Zheng-Hong Luo et al.

CHEMICAL ENGINEERING JOURNAL (2009)

Article Engineering, Environmental

Steady-state and dynamic modeling of commercial bulk polypropylene process of Hypol technology

Zheng-Hong Luo et al.

CHEMICAL ENGINEERING JOURNAL (2009)

Article Polymer Science

Modeling of the Propylene Polymerization Catalyzed by Single-/Multi-Active Site Catalyst: A Monte Carlo Study

Zheng-Hong Luo et al.

JOURNAL OF APPLIED POLYMER SCIENCE (2008)

Article Engineering, Chemical

Mathematical modeling of the molecular weight distribution of polypropylene produced in a loop reactor

Zheng-Hong Luo et al.

POLYMER ENGINEERING AND SCIENCE (2007)

Article Engineering, Chemical

Pressure relief of high pressure devices

Gerhard Luft et al.

CHEMICAL ENGINEERING & TECHNOLOGY (2007)

Article Engineering, Chemical

Kinetic modeling of slurry propylene polymerization using rac-Et(lnd)2ZrCl2/MAO

RA Gonzalez-Ruiz et al.

AICHE JOURNAL (2006)

Article Chemistry, Physical

A DFT study of propylene polymerization using neutral salicyladiminato nickel(II) and palladium(II) as catalysts

Y Liu et al.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2005)

Article Engineering, Chemical

Nonequilibrium behavior in ethylene/polyethylene flash separators

A Buchelli et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2004)

Article Engineering, Chemical

Steady-state and dynamic modeling of gas-phase polypropylene processes using stirred-bed reactors

NP Khare et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2004)

Article Engineering, Chemical

Modeling and simulation of propylene polymerization in nonideal loop reactors

AS Reginato et al.

AICHE JOURNAL (2003)

Article Polymer Science

Propylene polymerization with rac-SiMe2(2-Me-4-PhInd)2ZrMe2/MAO:: Polymer characterization and kinetic models

M Lahelin et al.

MACROMOLECULAR CHEMISTRY AND PHYSICS (2003)

Article Chemistry, Multidisciplinary

Origin of the regiochemistry of propene insertion at octahedral column 4 polymerization catalysts: Design or serendipity?

G Talarico et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)

Article Engineering, Chemical

Mass transport models for a single particle in gas-phase propylene polymerisation

UP Veera

CHEMICAL ENGINEERING SCIENCE (2003)

Article Engineering, Chemical

Steady-state and dynamic modeling of commercial slurry high-density polyethylene (HDPE) processes

NP Khare et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2002)

Article Chemistry, Multidisciplinary

Site chirality as a messenger in chain-end stereocontrolled propene polymerization

G Milano et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2002)

Article Engineering, Chemical

Kinetics and properties in metallocene catalysed propene polymerisations

E Ochoteco et al.

CHEMICAL ENGINEERING SCIENCE (2001)

Article Chemistry, Physical

Theoretical study of selectivity mechanisms in propylene polymerization with metallocene catalysts

L Petitjean et al.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2001)

Article Engineering, Chemical

Recent developments in the particle size distribution modeling of fluidized-bed olefin polymerization reactors

H Yiannoulakis et al.

CHEMICAL ENGINEERING SCIENCE (2001)

Review Chemistry, Multidisciplinary

Propane polymerization with silica-supported metallocene/MAO catalysts

G Fink et al.

CHEMICAL REVIEWS (2000)