Journal of Chemical Software
Online ISSN : 1883-8359
Print ISSN : 0918-0761
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Volume 2 , Issue 1
Showing 1-5 articles out of 5 articles from the selected issue
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  • Yoshio NARUSAWA, Yuichi MIYAMAE
    Volume 2 (1994 - 1995) Issue 1 Pages 1-16
    Released: August 13, 2009
    JOURNALS FREE ACCESS
    Computer aided simulation of dispersion theory based on the experimental data by zone circulating flow injection analysis (ZCFIA) is described. Using a multi-step peristaltic pump, a set of damped curves were obtained under conditions of laminar flow and various revolution speeds of the pump. By analyzing these curves with computer aided simulation, a great deal of information concerning the dispersion theory were acquired. Quantitative correlations among residence time, flow rate, length and inner diameter of tube, sample volume and dispersion coefficient were obtained by evaluating constants Ks and exponents μ's for each qualitative formulation. Six conclusions suitable for the various conditions involved were obtained. It can be thought that these conclusions play an important role in the FIA theory and experiments.
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  • Yoshio HONMA
    Volume 2 (1994 - 1995) Issue 1 Pages 17-24
    Released: February 09, 2010
    JOURNALS FREE ACCESS
    Graphics function of a computer has great ability to give information of good quality. Visual techniniques in computer-aided instruction (CAI) are useful especially in chemical education.
    The author developed some BASIC subroutine programs to display many figures useful to teach chemistry : two-dimensional graphs, three-dimensional graphs, visible spectra, molecular models, organic conceptual diagrams and free drawings with a mouse.The users of the subroutines are able to write their own CAI programs easily.
    The data files (in CSV format) for the figures can be created with an editor, or in part a program for making files from the graphs in literatures through an image-scanner and a mouse.
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  • Sumio TOKITA, Hitoshi NAITO
    Volume 2 (1994 - 1995) Issue 1 Pages 25-33
    Released: August 13, 2009
    JOURNALS FREE ACCESS
    Benzo [1, 2, 3-kl : 4, 5, 6-k'l']dixanthene (1a) and its endoperoxide (2a) are well known as thermally stable photochromic compounds. Authors have already reported the synthesis and photochromic properties of sulfur analogue of (1a), benzo [1, 2, 3-kl : 4, 5, 6-k'l'] bisthioxanthene (1b), and its endoperoxide (2b). Relative rate for thermolysis of (2b) to give (1b) in refluxing xylcne compared with that of (2a) to give (1a) was 0.03. This result will be explained on the heats of formation or the molecular geometries of (1a) and (1b) in terms of dihedral angles between planes of xanthene (or thioxanthene) rings as revealed by PM3 full geometry optimization method.S
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  • Masahiro Iwata, Toshihisa Yoshida
    Volume 2 (1994 - 1995) Issue 1 Pages 35-48
    Released: August 13, 2009
    JOURNALS FREE ACCESS
    In TEX, a computerized type setting system, the TEX macro commands were made and defined in order to print out. any symbols that might be needed in chemistry. When a document has to be made by TEX the pictograms, such as structural formulas for chemical compounds, tools for chemical experiments and so on, the periodic tables, Bohr's models of hydrogenlike atoms and hazardous labels for chemical compounds, are able to be inserted easily in the document by these IEX commands.
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  • Taro Kamioka, Kikuo Miyokawa, Shigeko Ozaki, Takayuki Yano
    Volume 2 (1994 - 1995) Issue 1 Pages 49-68
    Released: August 13, 2009
    JOURNALS FREE ACCESS
    A CAI system for qualitative analysis of metal ions, consisting of three modules, knowledge processing system (database and inference engine), GUI controller, and manager, has been developed. The database describes not only the reactions of metal ions with analytical reagents but the concomitant change of pH and ions in the solution. This system allows users to select any optional experimental procedure regardless of being appropriate in the standard quantitative analysis; besides it can automatically generate optimal procedure to separate metal ions. The knowledge processing system is coded in Prolog.
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