Ethylene and 1-Hexene Sorption in LLDPE under Typical Gas Phase Reactor Conditions: A Priori Simulation and Modeling for Prediction of Experimental Observations

Autor:	Dennis P. Lo, Tomy Widya, Juan J. de Pablo, W. Harmon Ray, Brian J. Banaszak, Antonin Novak, Juraj Kosek
Rok vydání:	2004
Předmět:	chemistry.chemical_classification Equation of state Polymers and Plastics Organic Chemistry Thermodynamics Sorption Polymer Polyethylene Inorganic Chemistry 1-Hexene Linear low-density polyethylene chemistry.chemical_compound chemistry Hexene Polymer chemistry Materials Chemistry Melting point
Zdroj:	Macromolecules. 37:9139-9150
ISSN:	1520-5835 0024-9297
DOI:	10.1021/ma0491107
Popis:	A detailed study has been conducted of the sorption of ethylene and 1-hexene in linear low density polyethylene (LLDPE) under typical gas phase LLDPE reactor conditions. The recently proposed osmotic ensemble hyperparallel tempering method is used to simulate ethylene and 1-hexene gas sorption in the polymer samples. Simulations are used to parametrize the PC−SAFT equation of state for calculation of gas sorption in amorphous polyethylene. A model for crystallite induced elastic constraints is adopted to modify the equation of state for description of gas sorption in polyethylene below melting point conditions. Single-component ethylene and 1-hexene gas sorption as well as ethylene/1-hexene gas co-sorption are studied in this work. It is observed that simulations provide an effective method to parametrize the PC−SAFT equation of state. In addition, since simulations and PC−SAFT assume a hypothetically amorphous polymer, a quantitative description of elastic effects for gas sorption in semicrystalline poly...
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::e886a7926e50403f4fd0a5cbb6fcbe00 https://doi.org/10.1021/ma0491107 Zobrazit plný text záznamu