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...

scholarly journals Probing the structure of framework materials by high pressure and the example of a magnetic, non-porous coordination polymer

2015 ◽  
Vol 71 (3) ◽  
pp. 247-249 ◽  
Author(s):  
Francesca P. A. Fabbiani
Keyword(s):  
High Pressure ◽  
Coordination Polymer ◽  
Coordination Compounds ◽  
Functional Materials ◽  
Research Tool ◽  
Structure Property ◽  
Framework Materials ◽  
Porous Framework ◽  
Structure Property Relationships ◽  
Porous Coordination Polymer

High pressure has become an indispensable research tool in the quest for novel functional materials. High-pressure crystallographic studies on non-porous, framework materials based on coordination compounds are markedly on the rise, enabling the unravelling of structural phenomena and taking us a step closer to the derivation of structure–property relationships.

Cerium intermetallics with TiNiSi-type structure

2016 ◽  
Vol 71 (7) ◽  
pp. 737-764 ◽  
Author(s):  
Oliver Janka ◽  
Oliver Niehaus ◽  
Rainer Pöttgen ◽  
Bernard Chevalier
Keyword(s):  
High Pressure ◽  
Type Structure ◽  
Pressure Effects ◽  
Equiatomic Composition ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Hydrogenation Reactions ◽  
Cerium Intermetallics ◽  
High Pressure Effects ◽  
Cerium Compounds

AbstractIntermetallic compounds with the equiatomic composition CeTX that crystallize with the orthorhombic TiNiSi-type structure can be synthesized with electron-rich transition metals (T) and X = Zn, Al, Ga, Si, Ge, Sn, As, Sb, and Bi. The present review focusses on the crystal chemistry and chemical bonding of these CeTX phases and on their physical properties, 119Sn and 121Sb Mössbauer spectra, high-pressure effects, hydrogenation reactions and the formation of solid solutions in order to elucidate structure–property relationships. This paper is the final one of a series of four reviews on equiatomic intermetallic cerium compounds [Part I: Z. Naturforsch. 2015, 70b, 289; Part II: Z. Naturforsch. 2015, 70b, 695; Part III: Z. Naturforsch. 2016, 71b, 165].

Cerium intermetallics CeTX – review III

2016 ◽  
Vol 71 (3) ◽  
pp. 165-191 ◽  
Author(s):  
Rainer Pöttgen ◽  
Oliver Janka ◽  
Bernard Chevalier
Keyword(s):  
High Pressure ◽  
Solid Solutions ◽  
Spectroscopic Data ◽  
Structure Property ◽  
The Third ◽  
Structure Property Relationships ◽  
High Pressure Studies ◽  
Hydrogenation Reactions ◽  
Cerium Intermetallics ◽  
Cerium Compounds

AbstractThe structure–property relationships of CeTX intermetallics with structures other than the ZrNiAl and TiNiSi type are systematically reviewed. These CeTX phases form with electron-poor and electron-rich transition metals (T) and X = Mg, Zn, Cd, Hg, Al, Ga, In, Tl, Si, Ge, Sn, Pb, P, As, Sb, and Bi. The review focusses on the crystal chemistry, the chemical bonding peculiarities, and the magnetic and transport properties. Furthermore 119Sn Mössbauer spectroscopic data, high-pressure studies, hydrogenation reactions and the formation of solid solutions are reviewed. This paper is the third of a series of four reviews on equiatomic intermetallic cerium compounds [Part I: R. Pöttgen, B. Chevalier, Z. Naturforsch. 2015, 70b, 289; Part II: R. Pöttgen, B. Chevalier, Z. Naturforsch. 2015, 70b, 695].

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.

Emission enhancement and bandgap retention of a two-dimensional mixed cation lead halide perovskite under high pressure

2019 ◽  
Vol 7 (11) ◽  
pp. 6357-6362 ◽  
Author(s):  
Yaping Chen ◽  
Ruijing Fu ◽  
Lingrui Wang ◽  
Zhiwei Ma ◽  
Guanjun Xiao ◽  
...  
Keyword(s):  
High Pressure ◽  
Pressure Response ◽  
Two Dimensional ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Mixed Cation ◽  
Emission Enhancement ◽  
Halide Perovskite ◽  
Lead Halide

The pressure response of (C(NH2)3)(CH3NH3)2Pb2I7 is significant along with phenomenal emission enhancement and bandgap retention for investigating the structure–property relationships.

scholarly journals Helical Molecular Springs under High Pressure

2021 ◽  
Author(s):  
Jiaxu Liang ◽  
Cheng-Wei Ju ◽  
Wenhao Zheng ◽  
Manfred Wagner ◽  
Zijie Qiu ◽  
...  
Keyword(s):  
High Pressure ◽  
Hydrostatic Pressure ◽  
Diamond Anvil Cell ◽  
Theoretical Calculations ◽  
Molecular Machines ◽  
Structure Property ◽  
Fluorescent Properties ◽  
Structure Property Relationships ◽  
Diamond Anvil ◽  
Molecular Springs

Although the unique structure of helicenes resembles molecular springs, the effects of pressure on their extension–contraction cycles have rarely been explored. Herein, we investigated the fluorescence of two π-extended [n]helicenes with different helical lengths n, here named [7] and [9], under high pressure in a diamond anvil cell. Based on experimental results and theoretical calculations, the mechanical and fluorescent properties of the molecular springs were found to be influenced not only by the intermolecular packing, but also by the intramolecular π-π interactions between their overlapping helixes. As a more rigid molecular spring, [9] exhibited a more sensitive response of its fluorescence to hydrostatic pressure than [7]. Our results provide new insights into structure-property relationships under high-pressure conditions and verify the potential of helicenes as molecular springs for future applications in molecular machines.

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
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