月別: 2018年10月

[Published online Journal of Computer Chemistry, Japan Vol.17, 113-116, by J-STAGE]
<Title:> 分子動力学シミュレーションを用いたナトリウムホウ酸塩ガラスにおけるホウ酸異常現象の考察
<Author(s):> 山本　優也, 澤口　 直哉, 佐々木　眞
<Corresponding author E-Mill:> 16096004(at)mmm.muroran-it.ac.jp
<Abstract:> We investigated the structural units of xNa₂O-(1 – x) B₂O₃ glasses using molecular dynamics (MD) simulation with the interatomic potential provided by first-principles calculations. The results are consistent with experimental trends in interatomic distance, linear thermal expansion coefficient and BO₄ units. The amount of 5- to 8-membered rings at x = 0.2 is larger than the other composition range. This suggests that the structural unit constructed by a few rings is related to suppression of thermal expansion.
<Keywords:> Molecular dynamics simulation, Borate glasses, Boron oxide anomaly, Oxide glasses
<URL:> https://www.jstage.jst.go.jp/article/jccj/17/3/17_2018-0029/_article/-char/ja/

[Published online Journal of Computer Chemistry, Japan Vol.17, 111-112, by J-STAGE]
<Title:> 大学初年度向け化学教育のためのScratchプログラムの開発
<Author(s):> 満野　仁美, 中川　知樹, 土居　英男, 望月　祐志
<Corresponding author E-Mill:> fullmoon(at)rikkyo.ac.jp
<Abstract:> We have developed several Scratch-based educational programs for the students in a first-year university chemistry course. Demonstrative programs were made for chemical bonding and chemical thermodynamics. Making of such programs could be easy even for students without coding skills and be valuable for self-education as well.
<Keywords:> キーワード：Scratch, Educational program, Chemistry course, Self-education
<URL:> https://www.jstage.jst.go.jp/article/jccj/17/3/17_2018-0022/_article/-char/ja/