ソフトMOFにおけるガス吸着構造転移の計算科学的検討

DOI

書誌事項

タイトル別名
  • Computational Study on Gas Adsorption−Induced Structural Transitions in Soft MOFs

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説明

<p>  In recent years, the development of metal−organic framework (MOF) structural databases for computational science and machine learning has been actively pursued, with these databases being used to explore adsorbents for gas storage and separation. However, no reports have focused on screenings that highlight the adsorption-induced structural transitions unique to MOFs having flexible framework (soft MOFs). This gap is due to the absence of established computational methodologies. In this explanatory article, we discuss the computational screening of soft MOFs using the thermodynamic integration method.</p>

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詳細情報 詳細情報について

  • CRID
    1390303033764993024
  • DOI
    10.19009/jjacg.51-4-03
  • ISSN
    21878366
    03856275
  • 本文言語コード
    ja
  • データソース種別
    • JaLC
  • 抄録ライセンスフラグ
    使用不可

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