Difference between revisions of "Nanoporous Materials Explorer"

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(Created page with "=Introduction= =Using the Nanoporous Explorer App= ==Interfacing with the data== =Material Classes= ==Hypothetical zeolites== Zeolites are crystalline nanoporous material ma...")
 
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=Introduction=
 
=Introduction=
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Nanoporous materials are defined as materials having a porosity at the scale of less than 100 nm  and often have pores comparable to the size of individual molecules. This gives rise to a series of unique properties, making nanoporous materials useful for industrially important applications such as gas storage, separations, catalysis, et cetera. A vast number of unique nanoporous materials can be created, varying in chemical composition and pore topology.  Thousands such materials have already been synthesized and hundreds of thousand hypothetical materials have been computationally predicted.  In addition, a considerable number of computational screening studies have appeared in the literature that examine the potential of nanoporous materials for a series of applications. This has generated a substantial amount of data that cannot be presented efficiently by traditional publications. To address this, the Nanoporous Explorer App provides a platform for the aggregation and presentation of data related to nanoporous materials and their properties in an interactive way. The app aims to ease the access to the available information in a way that was not previously possible and enable the identification of promising materials based on their performance and properties. The data for the Nanoporous Explorer App are predicted, measured, and/or maintained by the Nanoporous Materials Genome Center (NMGC), www.chem.umn.edu/nmgc/index.html. 
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This manual covers the description of the classes of materials and type of properties currently accessible.
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=Using the Nanoporous Explorer App=
 
=Using the Nanoporous Explorer App=
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=Material Classes=
 
=Material Classes=
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==CoRE MOFs==
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==Hypothetical MOFs==
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==Hypothetical Zeolites==
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==Other Hypothetical Materials==
  
 
==Hypothetical zeolites==
 
==Hypothetical zeolites==
  
Zeolites are crystalline nanoporous material made from tetrahedrally coordinated silicon or alumnimum atoms connected by oxygen atoms. Zeolites are naturally occuring, but are usually produced synthetically for industrial applications in adsorption and catalysis. The International Zeolite Association database lists 218 silaceous zeolite structures that have been synthesized in the laboratory1. Synthesis of new zeolite structures is an active area of research.
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=Material Classes=
  
Deem et al. generated a large database of ''hypothetical silica'' zeolite structures that could serve as targets for experimental  synthesis2,3. First, graphs of possible framework were enumerated by placing tetrahedral nodes (“T-atoms”) in all 230 symmetry groups over a wide range of lattice constants. These candidate structure were then annealed with the Sander-Leslie-Catlow interatomic potential to yield over 300,000 structures within 30 kJ mol-1 of quartz.  
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==Henry's Constants==
  
The large discrepancy between the number of experimentally observed and hypothetical zeolites is an active area of research4.
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==Adsorption Isotherms==
  
1              Baerlocher, C., McCusker, L. B., Olson, D., Meier, W. M. & Commission, I. Z. A. S. ''Atlas of Zeolite Framework Types''.  (Elsevier, 2007).
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==Heats of Adsorption==
  
2              Earl, D. J. & Deem, M. W. Toward a Database of Hypothetical Zeolite Structures. ''Ind Eng Chem Res'' '''45''', 5449-5454, doi:10.1021/ie0510728 (2006).
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==DDEC Point Charges==
  
3              Deem, M. W., Pophale, R., Cheeseman, P. A. & Earl, D. J. Computational Discovery of New Zeolite-Like Materials. ''The Journal of Physical Chemistry C'' '''113''', 21353-21360, doi:10.1021/jp906984z (2009).
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==Pore Descriptors==
  
4              Blatov, V. A., Ilyushin, G. D. & Proserpio, D. M. The Zeolite Conundrum: Why Are There so Many Hypothetical Zeolites and so Few Observed? A Possible Answer from the Zeolite-Type Frameworks Perceived As Packings of Tiles. ''Chemistry of Materials'' '''25''', 412-424, doi:10.1021/cm303528u (2013).
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==P-XRD Patterns==

Revision as of 17:09, 21 November 2014

Introduction

Nanoporous materials are defined as materials having a porosity at the scale of less than 100 nm and often have pores comparable to the size of individual molecules. This gives rise to a series of unique properties, making nanoporous materials useful for industrially important applications such as gas storage, separations, catalysis, et cetera. A vast number of unique nanoporous materials can be created, varying in chemical composition and pore topology. Thousands such materials have already been synthesized and hundreds of thousand hypothetical materials have been computationally predicted. In addition, a considerable number of computational screening studies have appeared in the literature that examine the potential of nanoporous materials for a series of applications. This has generated a substantial amount of data that cannot be presented efficiently by traditional publications. To address this, the Nanoporous Explorer App provides a platform for the aggregation and presentation of data related to nanoporous materials and their properties in an interactive way. The app aims to ease the access to the available information in a way that was not previously possible and enable the identification of promising materials based on their performance and properties. The data for the Nanoporous Explorer App are predicted, measured, and/or maintained by the Nanoporous Materials Genome Center (NMGC), www.chem.umn.edu/nmgc/index.html. This manual covers the description of the classes of materials and type of properties currently accessible.


Using the Nanoporous Explorer App

Interfacing with the data

Material Classes

CoRE MOFs

Hypothetical MOFs

Hypothetical Zeolites

Other Hypothetical Materials

Hypothetical zeolites

Material Classes

Henry's Constants

Adsorption Isotherms

Heats of Adsorption

DDEC Point Charges

Pore Descriptors

P-XRD Patterns