Computer simulation of phyllosilicate structures

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  • 層状珪酸塩構造のコンピュータシミュレーション
  • ソウジョウ ケイサンエン コウゾウ ノ コンピュータ シミュレーション

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Abstract

Computer simulation of phyllosilicate structures such as muscovite and phengite was tried by using the Distance Least Squares method. The system for predicting bond lengths in various chemical compositions was developed. The simulated structure of muscovite was in good agreement with the observed one, while that of phengite was not so good ; this was mainly caused by the inadequate prediction of M - O bond length in the interlayer region.

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