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Computer Simulation of Porous Materials : Current Approaches and Future Opportunities

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Title: Computer Simulation of Porous Materials : Current Approaches and Future Opportunities
Description: Computer Simulation of Porous Materials covers the key approaches in the modelling of porous materials, with a focus on how these can be used for structure prediction and to either rationalise or predict a range of properties including sorption, diffusion, mechanical, spectroscopic and catalytic. The book covers the full breadth of (micro)porous materials, from inorganic (zeolites), to organic including porous polymers and porous molecular materials, and hybrid materials (metal-organic frameworks). Through chapters focusing on techniques for specific types of applications and properties, the book outlines the challenges and opportunities in applying approaches and methods to different classes of systems, including a discussion of high-throughput screening. There is a strong forward-looking focus, to identify where increased computer power or artificial intelligence techniques such as machine learning have the potential to open up new avenues of research. Edited by a world leader in the field, this title provides a valuable resource for not only computational researchers, but also gives an overview for experimental researchers. It is presented at a level accessible to advanced undergraduates, postgraduates and researchers wishing to learn more about the topic.
Authors: Kim Jelfs
Resource Type: eBook.
Subjects: Porous materials--Computer simulation
Categories: TECHNOLOGY & ENGINEERING / Materials Science / General, COMPUTERS / Computer Simulation, SCIENCE / Chemistry / Inorganic
Database: eBook Collection (EBSCOhost)
FullText Links:
  – Type: ebook-pdf
  – Type: ebook-epub
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  Availability: 0
Header DbId: nlebk
DbLabel: eBook Collection (EBSCOhost)
An: 3028806
RelevancyScore: 1103
AccessLevel: 6
PubType: eBook
PubTypeId: ebook
PreciseRelevancyScore: 1103.19409179688
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  Data: Computer Simulation of Porous Materials : Current Approaches and Future Opportunities
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  Data: Computer Simulation of Porous Materials covers the key approaches in the modelling of porous materials, with a focus on how these can be used for structure prediction and to either rationalise or predict a range of properties including sorption, diffusion, mechanical, spectroscopic and catalytic. The book covers the full breadth of (micro)porous materials, from inorganic (zeolites), to organic including porous polymers and porous molecular materials, and hybrid materials (metal-organic frameworks). Through chapters focusing on techniques for specific types of applications and properties, the book outlines the challenges and opportunities in applying approaches and methods to different classes of systems, including a discussion of high-throughput screening. There is a strong forward-looking focus, to identify where increased computer power or artificial intelligence techniques such as machine learning have the potential to open up new avenues of research. Edited by a world leader in the field, this title provides a valuable resource for not only computational researchers, but also gives an overview for experimental researchers. It is presented at a level accessible to advanced undergraduates, postgraduates and researchers wishing to learn more about the topic.
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RecordInfo BibRecord:
  BibEntity:
    Classifications:
      – Code: 620.1160113
        Scheme: ddc
        Type: prePub
    Languages:
      – Code: eng
        Text: English
    Subjects:
      – SubjectFull: Porous materials--Computer simulation
        Type: general
    Titles:
      – TitleFull: Computer Simulation of Porous Materials : Current Approaches and Future Opportunities
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          Name:
            NameFull: Kim Jelfs
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            NameFull: Kim Jelfs
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          Dates:
            – D: 01
              M: 01
              Type: published
              Y: 2021
            – D: 21
              M: 09
              Type: profile
              Y: 2021
          Identifiers:
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              Value: 9781788019002
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              Value: 9781839163326
            – Type: isbn-electronic
              Value: 9781839163319
          Numbering:
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              Value: 00008
          Titles:
            – TitleFull: Computer Simulation of Porous Materials : Current Approaches and Future Opportunities
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