Parallel Monte Carlo Simulation of Molecular Weight Distribution and Chemical Composition Distribution for Copolymerization on a Graphics Processing Unit Platform

Weng, Jinzu; Chen, Xi; Yao, Zhen; Biegler, Lorenz T.

doi:10.1002/mats.201500021

Cited by 13 publications

(9 citation statements)

References 27 publications

(28 reference statements)

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“…The problem is that large samples require long computational times and large storage capacities. However, the improvement of the computational efficiency of MC implementations is nowadays an area of active research, which includes parallelization, code optimization, and hybrid deterministic-MC approaches [17][18][19][20]. Recent reviews summarize relevant works using MC methods in polymer science [21,22].…”

Section: Deterministic Methods For the Simulation Of Nmpmentioning

confidence: 99%

Deterministic Approaches for Simulation of Nitroxide-Mediated Radical Polymerization

Asteasuain

2018

International Journal of Polymer Science

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Since its development in the last decades, controlled radical polymerization (CRP) has become a very promising option for the synthesis of polymers with controlled structure. The design and production of tailor-made materials can be significantly improved by developing models capable of predicting the polymer properties from the operating conditions. Nitroxide-mediated polymerization (NMP) was the first of the three main variants of CRP to be discovered. Although it has lost preference over the years against other CRP alternatives, NMP is still an attractive synthesis method because of its simple experimental implementation and environmental friendliness. This review focuses on deterministic methods employed in mathematical models of NMP. It presents an overview of the different techniques that have been reported for modelling NMP processes in homogeneous and heterogeneous media, covering from the prediction of average properties to the latest techniques for modelling univariate and multivariate distributions of polymer properties. Finally, an outlook of model-based design studies of NMP processes is given.

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Section: Deterministic Methods For the Simulation Of Nmpmentioning

confidence: 99%

Deterministic Approaches for Simulation of Nitroxide-Mediated Radical Polymerization

Asteasuain

2018

International Journal of Polymer Science

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“…[20] To better understand the connection between kinetics and MWD as well as to clarify which theory is correct or more proper, many efforts have been made to simulate MWD. [11,12,16,[18][19][20][21][22][23][24][25][26][27][28][29][30][31][32][33] Three methods, i.e., moments, Monte Carlo, and solving ordinary differential equations directly, have been developed. [14,16] Among them, the most used is the method of moments because it is not only based on clear reaction mechanism and kinetic equation, but also ratio (RR) of chain propagation to chain transfer can give an impact on the degree of uniformity of chain length.…”

Section: Introductionmentioning

confidence: 99%

Molecular Weight Distribution in Ring‐Opening Polymerization of Propylene Oxide Catalyzed by Double Metal Complex: A Model Simulation

Zhao

Fan

2021

Macro Theory & Simulations

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easy to calculate. Even though this method cannot show out the full MWD curves, it gathers the most important information such as monomer conversion (x), molecular weight (MW), and polydispersity index (PDI). [28] PDI quantifies the width of MWD.The ring-opening polymerization (ROP) of propylene oxide (PO) catalyzed by double metal complex (DMC) is generally considered to have the characteristics of living polymerization. For example, the MW increases with x, and block copolymers with ethylene oxide can be prepared. However, our recent experimental study shows that the MWD of products is not easy to keep very narrow even if the polymerization is carried out in batch or plug flow reactor. [34] According to the polymerization mechanism proposed by Huang et al., [35][36][37] it is generally believed that the chain transfer reaction between active chains and dormant chains is the key to narrow MWD. However, up to now, no one has quantitatively investigated the effect of this chain transfer reaction on the MWD.In this work, a kinetic model involving chain propagation and chain transfer is established; the method of moments is used to simulate PDI as well as x and number-average polymerization degree (Xn) under various reaction conditions. We hope that this work can facilitate the understanding of the polymerization mechanism behind various complex phenomena in the ROP catalyzed by DMC. Modeling Section Polymerization MechanismAs Huang et al. [35][36][37] and Kim et al. [38,39] have reported, ROP of PO catalyzed by DMC consists of induction, chain propagation, and transfer reaction. Herein, only the chain propagation and transfer reaction are considered since they are the main reactions that affect MWD. As shown in Scheme 1, chains with active center can be propagated; meanwhile, the active center can be transferred to dormant chains so that they are activated and propagated. It is the chain transfer between the active chain and dormant chain that results in the more uniform chain growth. Obviously, it can be thought that the instant rate In the present work, method of moments is used to model the molecular weight distribution (MWD) of polypropylene glycol (PPG) produced with ring-opening polymerization of propylene oxide catalyzed by double metal complex (DMC), and an explicit expression about the polydispersity index (PDI) of PPG is obtained. The simulated results indicate that decreasing the initial concentration ratio of monomer to total chains (K 1 ) or increasing the rate constant ratio of chain transfer to propagation (K 2 ) leads to smaller PDI. Reducing the concentration of DMC can induce larger PDI. When the PPG's initial PDI (i.e., PDI of initiator) increases, PDI of the final PPG grows up linearly. However, with the increase of monomer conversion, PDI increases first and then decreases, that is, there is a critical conversion. The possible lack of chain transfer at the beginning of polymerization and the insufficient chain transfer caused by increased K 1 , decreased concentration of catalyst, and decreased...

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“…Parallel computation has been widely applied in the fields of aerospace, artificial intelligence, financial services, process simulations, and chemical engineering. , Compared with conventional serial algorithms, parallel algorithms are able to allocate multiple independent subtasks to different processors or threads to run simultaneously. Weng et al proposed a parallel technology for accelerating MC simulations to obtain CCD and MWD on a graphics processing unit platform. All of the polymer chains in the conventional MC are allocated to thousands of threads being simulated in parallel.…”

Section: Introductionmentioning

confidence: 99%

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

Armaou

Chen

2021

Ind. Eng. Chem. Res.

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Properties of polymer products are determined by their microscopic structures. Dynamic Monte Carlo (DMC) simulation is a powerful tool to capture detailed polymer microstructures. However, the heavy computational burden significantly limits the broad application of DMC in practice. In this work, a sub-box parallel strategy is proposed to accelerate the DMC simulation of polymerization processes with accuracy assurance. Different parallelizable task granularities are derived for different kinetic reaction mechanisms. The integration of reaction mechanism and hardware architecture is fully addressed by proposing the implementation of the simulations on a multicore processor platform or a graphics processing unit platform according to parallelizable task granularity. Key parallelization questions including random number generation, data structure, and communication strategy are purposely answered for different scenarios.Five case studies with kinetic mechanisms of increasing complexity, including linear and branching polymerizations, are presented to show the efficiency, accuracy, and reliability of the proposed parallelization strategy.

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Parallel Monte Carlo Simulation of Molecular Weight Distribution and Chemical Composition Distribution for Copolymerization on a Graphics Processing Unit Platform

Cited by 13 publications

References 27 publications

Deterministic Approaches for Simulation of Nitroxide-Mediated Radical Polymerization

Deterministic Approaches for Simulation of Nitroxide-Mediated Radical Polymerization

Molecular Weight Distribution in Ring‐Opening Polymerization of Propylene Oxide Catalyzed by Double Metal Complex: A Model Simulation

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

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