𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Detailed Molecular Structure Modeling – A Path Forward to Designing Application Properties of ldPE

✍ Scribed by Christian-Ulrich Schmidt; Markus Busch; Dieter Lilge; Michael Wulkow


Publisher
John Wiley and Sons
Year
2005
Tongue
English
Weight
440 KB
Volume
290
Category
Article
ISSN
1438-7492

No coin nor oath required. For personal study only.

✦ Synopsis


Abstract

Summary: This paper describes a step on the ambitious aim to “design” application properties of ldPE by first simulating the detailed molecular structure of a high‐pressure tubular reactor product. The reactor of a certain configuration produces under well‐defined operating conditions. The next step is to correlate the structure with the application properties. Finally, the sequence will be reversed in order to deduce the operating conditions, which lead to the desired product quality. Two‐dimensional distributions, in molecular weight and branching frequency, as well a two compartment models with a core and a shell stream were simulated and compared with experimental results. Therefore, CFD simulations were carried out to discretize the reaction medium. Samples were taken from both pilot and commercial plants. The TREF‐SEC analytical method was successfully applied in order to measure the microscopic structure of the material. The tremendous numerical problems were solved with the help of the software PREDICI.

Detailed MWD for a pilot scale reactor product.

magnified imageDetailed MWD for a pilot scale reactor product.


📜 SIMILAR VOLUMES


Molecular modeling for the design of a b
✍ N. E. Labrou; E. Eliopoulos; Y. D. Clonis 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 494 KB 👁 2 views

Molecular modeling was employed for the design of a biomimetic chimeric ligand for L-lactate dehydrogenase (LDH). This ligand is an anthraquinone monochlorotriazinyl dye comprising two moieties: (a) the ketocarboxyl biomimetic moiety, 2-(4-aminophenyl)ethyloxamic acid, linked on the monochlorotriazi