On Molecular Dynamics Simulations of Silicate Melt/Glass−Molecular Simulations of Inorganic Compounds−
نویسندگان
چکیده
無機化合物のMD計算を念頭において，高分子様の構造を持つ無機凝集体について構造などの概要を示し，古典分子動力学法による2元系ケイ酸塩溶融体/ガラスの計算における構造緩和の問題を述べる．また無機凝集体のMD計算の困難さ，意義，および必要性について述べる．
منابع مشابه
Molecular-dynamics simulations of some BaXF4 compounds.
We have carried out molecular-dynamics simulations on BaXF4 compounds, where X is Mg, Mn, or Zn. Ab initio potentials, with no adjustable parameters, were used to obtain short-range interactions between ion pairs. We found a polar ground-state structure which is in agreement with the A21am space group reported experimentally. We were able to reverse polarization in BaMgF4 at high temperatures, ...
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ژورنال
عنوان ژورنال: Journal of Computer Chemistry, Japan
سال: 2022
ISSN: ['2189-048X']
DOI: https://doi.org/10.2477/jccj.2022-0012