Modeling the Polymeric Microstructure of LDPE in Tubular and Autoclave Reactors with a Coupled Deterministic and Stochastic Simulation Approach

被引：26

作者：

Neuhaus, Eric ^{[1
]}

Herrmann, Thomas ^{[2
]}

Vittorias, Iakovos ^{[3
]}

Lilge, Dieter ^{[3
]}

Mannebach, Gerd ^{[3
]}

Gonioukh, Andrei ^{[2
]}

Busch, Markus ^{[1
]}

机构：

[1] Tech Univ Darmstadt, Ernst Berl Inst, D-64287 Darmstadt, Germany

[2] Basell Polyolefine GmbH, D-50389 Wesseling, Germany

[3] Basell Polyolefine GmbH, D-65926 Frankfurt, Germany

来源：

MACROMOLECULAR THEORY AND SIMULATIONS | 2014年 / 23卷 / 07期

关键词：

hybrid simulation; kinetic modeling; LDPE; Monte Carlo simulation; polymeric microstructure; Predici; FIND BRANCHING ARCHITECTURES; MONTE-CARLO-SIMULATION; RADICAL POLYMERIZATIONS; KINETICS;

D O I：

10.1002/mats.201400014

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

A novel hybrid simulation approach is developed, which combines the advantages of deterministic and stochastic modeling of complex polymerization networks. The fast deterministic simulation solves the heat and pressure balances and generates position-dependent event frequency profiles. The detailed stochastic simulation is used as add-on and offers a deep insight into the polymeric microstructure of each macromolecule. Our hybrid simulation approach is applied to high-pressure ethylene polymerization in industrial tubular and continuous autoclave reactors with peroxide initiation. But in general, the presented approach can be used for all types of polymerization reactions in ideal and non-ideal reactors of any kind.

引用

页码：415 / 428

页数：14

共 21 条

[1] Busch M, 2001, MACROMOL THEOR SIMUL, V10, P408, DOI 10.1002/1521-3919(20010601)10:5<408::AID-MATS408>3.0.CO
[2] 2-O
[3] Busch M, 2001, MACROMOL THEOR SIMUL, V10, P262, DOI 10.1002/1521-3919(20010401)10:4<262::AID-MATS262>3.0.CO
[4] 2-2
[5] A parallelised high performance Monte Carlo simulation approach for complex polymerisation kinetics
Chaffey-Millar, Hugh
Stewart, Don
Chakravarty, Manuel M. T.
Keller, Gabriele
Barner-Kowollik, Christopher
[J]. MACROMOLECULAR THEORY AND SIMULATIONS, 2007, 16 (06) : 575 - 592
[6] Gillespie D., 1973, MAKROMOL CHEM, V174, P49
[7] GOTO S, 1981, J APPL POLYM SCI APP, V36, P21
[8] Herrmann T., 2011, THESIS TU DARMSTADT
[9] Hoffmann M., 1973, MAKROMOL CHEM, V174, P49
[10] Conditional Monte Carlo sampling to find branching architectures of polymers from radical polymerizations with transfer to polymer
Iedema, PD
Hoefsloot, HCJ
[J]. MACROMOLECULES, 2006, 39 (08) : 3081 - 3088

← 1 2 3 →