Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767
Volume 16, Issue 1
Displaying 1-12 of 12 articles from this issue
Foreword
Contribution in Memoriam
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General Papers
  • Yi-Ting CHEN, Kelvin Huang-Chou CHEN, Mitsuhiro FUKUDA
    2017 Volume 16 Issue 1 Pages 1-16
    Published: 2017
    Released on J-STAGE: May 03, 2017
    Advance online publication: April 14, 2017
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    Supplementary material

    DFT (density functional theory) calculation was performed for various iron(III) chloride complexes, changing the geometry from octahedral to tetrahedral. Four kinds of functionals, BHandHLYP,wB97XD,CAM-B3LYP,LC-wPBE, were used with the basis set of 6-311+G(d,p) or 6-311+G(3df,2pd). Geometry optimization was carried out in water as the solvent employing PCM method. Optimized geometries of various complexes obtained by four kinds of functionals reproduced well each structure of iron(III) chloride. We discussed which isomer is energy stable between octahedral cis-[Fe(III)Cl2(H2O)4]+ and trans-[Fe(III)Cl2(H2O)4]+. Also discussed was the difference of the energy of the trigonal dipyramidal [Fe(III)Cl3(H2O)2] from the tetrahedral [Fe(III)Cl3(H2O)]. Change in stretching frequencies of coordinated water molecule to Fe(III) in various iron(III) chloride complex indicated that the frequency shifted to higher wavenumber as the decrease in the number of coordinated water in the octahedral form. The frequency again shifted to lower wavenumber in the trigonal dipyramidal and the tetrahedral form, indicating that the interaction between the coordinated water molecule and Fe(III) became stronger. The relation between the Fe(III)-H2O distance with the number of coordinated H2O also showed the result similar to the stretching frequency.

  • Ayano YOSHIDA, Shigeru SAKURAZAWA
    2017 Volume 16 Issue 1 Pages 17-21
    Published: 2017
    Released on J-STAGE: May 03, 2017
    Advance online publication: April 22, 2017
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    To develop robots adopting to a complicated real world, a system which mimics the hierarchical system of living matter has been developed. However, the synchronization mechanism to control all the system is realized by computation with computer. Since their algorithms are given by their designers from the outside of the systems, they cannot avoid the frame problem. To avoid it, the system needs to be controlled by computation algorithm generated from the inside of the system. Therefore, we considered the function of BZ reaction as computation, and we aimed to develop a chemical robot which shows spontaneous one directional locomotion without any algorithms applying self-oscillating gel with BZ reaction. As a result, we succeeded in endogenously making asymmetry by balancing between diffusion rate of materials contributing to the BZ reaction and shape and size of the gel, and in concretely showing that the gel actually shows one directional peristaltic motion.

Technical Papers
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