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 GaAs Nanowires Grown by Catalyst Epitaxy for High Performance Photovoltaics

Crystals ◽  
2018 ◽  
Vol 8 (9) ◽  
pp. 347 ◽  
Author(s):  
Ying Wang ◽  
Xinyuan Zhou ◽  
Zaixing Yang ◽  
Fengyun Wang ◽  
Ning Han ◽  
...  
Keyword(s):  
Light Absorption ◽  
High Performance ◽  
Large Scale ◽  
Low Cost ◽  
Absorption Efficiency ◽  
Device Fabrication ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Solar Energy Harvesting ◽  
Gaas Nanowire

Photovoltaics (PVs) based on nanostructured III/V semiconductors can potentially reduce the material usage and increase the light-to-electricity conversion efficiency, which are anticipated to make a significant impact on the next-generation solar cells. In particular, GaAs nanowire (NW) is one of the most promising III/V nanomaterials for PVs due to its ideal bandgap and excellent light absorption efficiency. In order to achieve large-scale practical PV applications, further controllability in the NW growth and device fabrication is still needed for the efficiency improvement. This article reviews the recent development in GaAs NW-based PVs with an emphasis on cost-effectively synthesis of GaAs NWs, device design and corresponding performance measurement. We first discuss the available manipulated growth methods of GaAs NWs, such as the catalytic vapor-liquid-solid (VLS) and vapor-solid-solid (VSS) epitaxial growth, followed by the catalyst-controlled engineering process, and typical crystal structure and orientation of resulted NWs. The structure-property relationships are also discussed for achieving the optimal PV performance. At the same time, important device issues are as well summarized, including the light absorption, tunnel junctions and contact configuration. Towards the end, we survey the reported performance data and make some remarks on the challenges for current nanostructured PVs. These results not only lay the ground to considerably achieve the higher efficiencies in GaAs NW-based PVs but also open up great opportunities for the future low-cost smart solar energy harvesting devices.

Probabilistic-topological theory of systems with discrete interactions: I. System representation by a hypergraph

1988 ◽  
Vol 66 (12) ◽  
pp. 1051-1060 ◽  
Author(s):  
Wlodzimierz Klonowski
Keyword(s):  
Structural Characteristics ◽  
Sol Gel ◽  
Membrane Receptors ◽  
Wormlike Micelles ◽  
Translational Symmetry ◽  
Structural Elements ◽  
A Posteriori ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Cellular Aggregates

The theory presented is applicable to any system with discrete interactions, i.e., one that lacks long-range crystal-like translational symmetry but is such that any of its structural elements interacts directly with only a finite (in most cases small) number of other elements, i.e., for materials such as cross-linked polymers, superpolymers (ferrofluids, wormlike micelles, colloidal necklaces), ceramics and glasses obtained by sol-gel processes, as well as for biophysical systems such as membrane receptors, cellular aggregates, neuronal branching patterns.The theory systematizes the information one needs to represent the system by a hypergraph, which then makes possible application of the so-called difference a posteriori (DAPOST) algorithm to calculate structural characteristics of the system and structure–property relationships. It is based on probabilistic and topological considerations; thus, it is applicable to systems far from thermodynamic equilibrium and to the analysis of spatiotemporal patterns.

Atomistic modelling insight into the structure of lignite-based activated carbon and benzene sorption behavior

RSC Advances ◽  
2016 ◽  
Vol 6 (61) ◽  
pp. 56623-56637 ◽  
Author(s):  
Yang Huang ◽  
Fred S. Cannon ◽  
Jinsong Guo ◽  
Justin K. Watson ◽  
Jonathan P. Mathews
Keyword(s):  
Activated Carbon ◽  
Large Scale ◽  
Structural Models ◽  
Sorption Behavior ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Atomistic Modelling ◽  
Insight Into

Improved structure–property relationships for activated carbon were obtained by devising realistic, large-scale, structural models.

High-throughput computational screening of metal–organic frameworks

2014 ◽  
Vol 43 (16) ◽  
pp. 5735-5749 ◽  
Author(s):  
Yamil J. Colón ◽  
Randall Q. Snurr
Keyword(s):  
High Throughput ◽  
Metal Organic Frameworks ◽  
Structure Property ◽  
Performance Limits ◽  
Structure Property Relationships ◽  
Computational Screening ◽  
Metal Organic ◽  
And Performance

High-throughput computational screening of MOFs allows identification of promising candidates, new structure–property relationships, and performance limits.

Quantum Conductance of Copper–Carbon Nanotube Composites

2018 ◽  
Vol 140 (3) ◽  
Author(s):  
Yangchuan Li ◽  
Eric Fahrenthold
Keyword(s):  
Carbon Nanotube ◽  
Large Scale ◽  
Computational Cost ◽  
Specific Conductance ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Nanotube Composites ◽  
Simplifying Assumptions ◽  
Analytical Research ◽  
Quantum Modeling

Carbon nanotube (CNT)-based conductors are the focus of considerable ongoing experimental research, which has demonstrated their potential to offer increased current carrying capacity or higher specific conductance, as compared to conventional copper cabling. Complementary analytical research has been hindered by the high computational cost of large-scale quantum models. The introduction of certain simplifying assumptions, supported by critical comparisons to exact solutions and the published literature, allows for quantum modeling work to assist experiment in composite conductor development. Ballistic conductance calculations may be used to identify structure–property relationships and suggest the most productive avenues for future nanocomposite conductor research.

Chalcogenide-based inorganic sodium solid electrolytes

2021 ◽  
Author(s):  
Huanhuan Jia ◽  
Linfeng Peng ◽  
Chuang Yu ◽  
Li Dong ◽  
Shijie Cheng ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Solid Electrolytes ◽  
Structural Characteristics ◽  
Electrochemical Stability ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Synthetic Routes

Chalcogenide-based ISSEs are summarized in view of the crystal structure. Structural characteristics, structure–property relationships, synthetic routes as well as chemical/electrochemical stability are systematically discussed in the review.

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

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...

Multidimensional Mechanics of Three-Dimensional Printed and Micro-Architectured Scaffolds

2021 ◽  
Vol 88 (10) ◽  
Author(s):  
Pooya Niksiar ◽  
Zhaoxu Meng ◽  
Michael M. Porter
Keyword(s):  
Mechanical Properties ◽  
Wall Thickness ◽  
Structural Characteristics ◽  
Three Dimensional ◽  
Porous Scaffolds ◽  
Freeze Casting ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Buckling Resistance ◽  
Architectural Characteristics

Abstract Mechanical properties of porous materials depend on their micro-architectural characteristics. Freeze casting is an effective method to fabricate micro-architectured porous scaffolds. Three key characteristics generated during freeze casting are wall thickness, number of domains at the cross section, and transverse bridges connecting adjacent walls. To specifically study the effect of these structural characteristics on the mechanics and anisotropic compressive properties of scaffolds, we utilize additive manufacturing, i.e., 3D printing, to fabricate strictly designed cubic scaffolds with varying one characteristic at a time. We then compare strength, toughness, resilience, stiffness, and strain to failure in three orthogonal directions of the scaffolds, including longitudinal and transverse directions. To compare these multidimensional mechanics in a single diagram, we use a previously developed radar chart method to evaluate different scaffolds and unravel the effect of the structural characteristics. We find that the multidimensional mechanics can be effectively tuned by the micro-architectural characteristics. Notably, the buckling resistance of the scaffolds depends on all three structural characteristics. Our results show that an increased number of domains leads to enhanced toughness in all three directions. Increasing wall thickness leads to enhanced mechanical properties but comes at the price of losing small-sized pores, which is not favored for certain applications. In addition, adding transverse bridges increases not only the transverse strength of the scaffolds but also the longitudinal strength as they also enhance the buckling resistance. Our study provides important insights into the structure–property relationships of 3D-printed micro-architectured porous scaffolds.

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