Modeling and Optimization of Styrene Polymerization Through Multiscale PDF Download

Author: Saad R. Sulttan
Publisher:
ISBN: 9783330800410
Category :
Languages : en
Pages : 316

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Book Description

Author: Raheem Saad Sultan
Publisher:
ISBN:
Category : Polymerization
Languages : en
Pages : 556

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Book Description

Author: Masoud Soroush
Publisher: MDPI
ISBN: 303928813X
Category : Technology & Engineering
Languages : en
Pages : 320

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Book Description
This book presents recent advances in computational methods for polymers. It covers multiscale modeling of polymers, polymerization reactions, and polymerization processes as well as control, monitoring, and estimation methods applied to polymerization processes. It presents theoretical insights gained from multiscale modeling validated with exprimental measurements. The book consolidates new computational tools and methods developed by academic researchers in this area and presents them systematically. The book is useful for graduate students, researchers, and process engineers and managers.

Author: Francis Michael C. Perez
Publisher:
ISBN:
Category : Catalysis
Languages : en
Pages : 218

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Book Description

Author: R. Paulen
Publisher: Elsevier Inc. Chapters
ISBN: 012808619X
Category : Science
Languages : en
Pages : 16

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Book Description
We study dynamic optimization of a lab-scale semi-batch emulsion copolymerization reactor for styrene and butyl acrylate in the presence of n-dodecyl mercaptan as chain transfer agent (CTA). The previously developed mathematical model of the polymerization reactions is used to predict the glass transition temperature of produced polymer, the global monomer conversion, the number and weight average molecular weights, the particle size distribution, and the amount of residual monomers. This model is implemented within gPROMS environment for modeling and optimization. It is desired to compute optimal profiles of feed rate of pre-emulsioned monomers and CTA which optimize properties (quantitative as well as qualitative) of polymers produced during the reaction subject to operational conditions and constraints.

Author: Kam Yok Loke
Publisher:
ISBN:
Category : Emulsion polymerization
Languages : en
Pages : 67

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Book Description
This paper studies the optimization of emulsion copolymerization of Styrene and Methyl Methacrylate (MMA). A model-based framework for optimal operation of copolymerization processes was used in gPROMS environment and enables us to predict the maximum monomer conversion for a given total monomer feed over the batch time. The complexities of the process were represented by mathematical models for optimization and control. A process model involving the equations for mass and energy balance describing the particle evolution in a batch reactor and diffusion controlled kinetics is incorporated into the optimization framework. The modeling is account for complex physic-chemical sub-processes involving particle formation mechanisms with two monomer droplets, surfactants, initiator and particulates. Using gPROMS, the system analyzed the data, created models, developed algorithms, manipulated and plotted based on the functions and data. The determination of optimal profile for control variables used for emulsion polymerization of styrene and MMA that yielded desired conversion with fixed batch time and fixed number average molecular weight in batch reactor respectively were carried out in batch reactor. Reduction of the pre-batch time increases the Mn but decreases the conversion (Xn). The faster the addition of monomer into the reactor, the earlier the growth of the polymer chain leading to higher Mn. The increases of the reaction temperature will decrease the Mn since increases of temperature will increase the rate of termination reaction.

Author: W. H. B. W. Ibrahim
Publisher:
ISBN:
Category :
Languages : en
Pages :

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Book Description
Dynamic modelling and optimization of three different processes namely (a) bulk polymerization of styrene, (b) solution polymerization of methyl methacrylate (MMA) and (c) emulsion copolymerization of Styrene and MMA in batch and semi-batch reactors are the focus of this work. In this work, models are presented as sets of differential-algebraic equations describing the process. Different optimization problems such as (a) maximum conversion (Xn), (b) maximum number average molecular weight (Mn) and (c) minimum time to achieve the desired polymer molecular properties (defined as pre-specified values of monomer conversion and number average molecular weight) are formulated. Reactor temperature, jacket temperature, initial initiator concentration, monomer feed rate, initiator feed rate and surfactant feed rate are used as optimization variables in the optimization formulations. The dynamic optimization problems were converted into nonlinear programming problem using the CVP techniques which were solved using efficient SQP (Successive Quadratic Programming) method available within the gPROMS (general PROcess Modelling System) software. The process model used for bulk polystyrene polymerization in batch reactors, using 2, 2 azobisisobutyronitrile catalyst (AIBN) as initiator was improved by including the gel and glass effects. The results obtained from this work when compared with the previous study by other researcher which disregarded the gel and glass effect in their study which show that the batch time operation are significantly reduced while the amount of the initial initiator concentration required increases. Also, the termination rate constant decreases as the concentration of the mixture increases, resulting rapid monomer conversion. The process model used for solution polymerization of methyl methacrylate (MMA) in batch reactors, using AIBN as the initiator and Toluene as the solvent was improved by including the free volume theory to calculate the initiator efficiency, f. The effects of different f was examined and compared with previous work which used a constant value of f 0.53. The results of these studies show that initiator efficiency, f is not constant but decreases with the increase of monomer conversion along the process. The determination of optimal control trajectories for emulsion copolymerization of Styrene and MMA with the objective of maximizing the number average molecular weight (Mn) and overall conversion (Xn) were carried out in batch and semi-batch reactors. The initiator used in this work is Persulfate K2S2O8 and the surfactant is Sodium Dodecyl Sulfate (SDS). Reduction of the pre-batch time increases the Mn but decreases the conversion (Xn). The sooner the addition of monomer into the reactor, the earlier the growth of the polymer chain leading to higher Mn. Besides that, Mn also can be increased by decreasing the initial initiator concentration (Ci0). Less oligomeric radicals will be produced with low Ci0, leading to reduced polymerization loci thus lowering the overall conversion. On the other hand, increases of reaction temperature (Tr) will decrease the Mn since transfer coefficient is increased at higher Tr leading to increase of the monomeric radicals resulting in an increase in termination reaction.

Author: Arnab Chakrabarty
Publisher: Butterworth-Heinemann
ISBN: 0123972833
Category : Technology & Engineering
Languages : en
Pages : 446

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Book Description
Multiscale Modeling for Process Safety Applications is a new reference demonstrating the implementation of multiscale modeling techniques on process safety applications. It is a valuable resource for readers interested in theoretical simulations and/or computer simulations of hazardous scenarios. As multi-scale modeling is a computational technique for solving problems involving multiple scales, such as how a flammable vapor cloud might behave if ignited, this book provides information on the fundamental topics of toxic, fire, and air explosion modeling, as well as modeling jet and pool fires using computational fluid dynamics. The book goes on to cover nanomaterial toxicity, QPSR analysis on relation of chemical structure to flash point, molecular structure and burning velocity, first principle studies of reactive chemicals, water and air reactive chemicals, and dust explosions. Chemical and process safety professionals, as well as faculty and graduate researchers, will benefit from the detailed coverage provided in this book. Provides the only comprehensive source addressing the use of multiscale modeling in the context of process safety Bridges multiscale modeling with process safety, enabling the reader to understand mapping between problem detail and effective usage of resources Presents an overall picture of addressing safety problems in all levels of modeling and the latest approaches to each in the field Features worked out examples, case studies, and a question bank to aid understanding and involvement for the reader

Author: Alexander N. Gorban
Publisher: Springer Science & Business Media
ISBN: 3540358889
Category : Science
Languages : en
Pages : 554

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Book Description
Model reduction and coarse-graining are important in many areas of science and engineering. How does a system with many degrees of freedom become one with fewer? How can a reversible micro-description be adapted to the dissipative macroscopic model? These crucial questions, as well as many other related problems, are discussed in this book. All contributions are by experts whose specialities span a wide range of fields within science and engineering.

Author:
Publisher: John Wiley & Sons
ISBN: 3527631348
Category : Technology & Engineering
Languages : en
Pages : 628

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Book Description
Inspired by the leading authority in the field, the Centre for Process Systems Engineering at Imperial College London, this book includes theoretical developments, algorithms, methodologies and tools in process systems engineering and applications from the chemical, energy, molecular, biomedical and other areas. It spans a whole range of length scales seen in manufacturing industries, from molecular and nanoscale phenomena to enterprise-wide optimization and control. As such, this will appeal to a broad readership, since the topic applies not only to all technical processes but also due to the interdisciplinary expertise required to solve the challenge. The ultimate reference work for years to come.