Structure–property relationships of porous materials for carbon dioxide separation and capture

2012 ◽  
Vol 5 (12) ◽  
pp. 9849 ◽  
Author(s):  
Christopher E. Wilmer ◽  
Omar K. Farha ◽  
Youn-Sang Bae ◽  
Joseph T. Hupp ◽  
Randall Q. Snurr
Keyword(s):  
Carbon Dioxide ◽  
Porous Materials ◽  
Structure Property ◽  
Carbon Dioxide Separation ◽  
Structure Property Relationships

Efficiently mapping structure–property relationships of gas adsorption in porous materials: application to Xe adsorption

2017 ◽  
Vol 201 ◽  
pp. 221-232 ◽  
Author(s):  
A. R. Kaija ◽  
C. E. Wilmer
Keyword(s):  
Porous Materials ◽  
Void Fraction ◽  
Large Scale ◽  
Gas Adsorption ◽  
Structural Characteristics ◽  
Gas Storage ◽  
Computational Method ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Computational Screening

Designing better porous materials for gas storage or separations applications frequently leverages known structure–property relationships. Reliable structure–property relationships, however, only reveal themselves when adsorption data on many porous materials are aggregated and compared. Gathering enough data experimentally is prohibitively time consuming, and even approaches based on large-scale computer simulations face challenges. Brute force computational screening approaches that do not efficiently sample the space of porous materials may be ineffective when the number of possible materials is too large. Here we describe a general and efficient computational method for mapping structure–property spaces of porous materials that can be useful for adsorption related applications. We describe an algorithm that generates random porous “pseudomaterials”, for which we calculate structural characteristics (e.g., surface area, pore size and void fraction) and also gas adsorption properties via molecular simulations. Here we chose to focus on void fraction and Xe adsorption at 1 bar, 5 bar, and 10 bar. The algorithm then identifies pseudomaterials with rare combinations of void fraction and Xe adsorption and mutates them to generate new pseudomaterials, thereby selectively adding data only to those parts of the structure–property map that are the least explored. Use of this method can help guide the design of new porous materials for gas storage and separations applications in the future.

scholarly journals Determining the structure of zeolite frameworks at high pressure

CrystEngComm ◽  
2021 ◽  
Author(s):  
Lisa Anne Price ◽  
Christopher J Ridley ◽  
Craig L. Bull ◽  
Stephen A Wells ◽  
Asel Sartbaeva
Keyword(s):  
High Pressure ◽  
Porous Materials ◽  
Microporous Materials ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Extensive Range

The study of porous materials under high-pressure conditions is crucial for the understanding and development of structure-property relationships. Zeolites are a diverse class of microporous materials with an extensive range...

Structure-property relationships of PE/PP sandwiched films

1987 ◽  
Vol 45 ◽  
pp. 454-455
Author(s):  
J. Petermann ◽  
G. Broza ◽  
U. Rieck ◽  
A. Jaballah ◽  
A. Kawaguchi
Keyword(s):  
Mechanical Tests ◽  
Polymer Materials ◽  
Ionic Crystals ◽  
Structure Property ◽  
Polymer Systems ◽  
Structure Property Relationships ◽  
Oriented Films ◽  
Materials Used ◽  
Polymer Laminates ◽  
Heated Glass

Oriented overgrowth of polymer materials onto ionic crystals is well known and recently it was demonstrated that this epitaxial crystallisation can also occur in polymer/polymer systems, under certain conditions. The morphologies and the resulting physical properties of such systems will be presented, especially the influence of epitaxial interfaces on the adhesion of polymer laminates and the mechanical properties of epitaxially crystallized sandwiched layers.Materials used were polyethylene, PE, Lupolen 6021 DX (HDPE) and 1810 D (LDPE) from BASF AG; polypropylene, PP, (PPN) provided by Höchst AG and polybutene-1, PB-1, Vestolen BT from Chemische Werke Hüls. Thin oriented films were prepared according to the method of Petermann and Gohil, by winding up two different polymer films from two separately heated glass-plates simultaneously with the help of a motor driven cylinder. One double layer was used for TEM investigations, while about 1000 sandwiched layers were taken for mechanical tests.

Sign in / Sign up

Export Citation Format

Share Document