A simple approach has been deviced as an extension of the diffusion-limited aggregation (DLA) model. A graphics simulation has provided that clusters formed are composed mainly of 4-8 particles over coverage of 5%. The interaction force between particles and the cluster anisotropy does not affect cluster size significantly. From the results the effects of three dimensional DLA, a cluster anisotropy, and the interaction to a cluster size have been discussed.
Simulation programs for any chemical reaction processes by using a microcomputer have been developed, in which a chemical reaction model can easily be inputted as a group of chemical reaction formula coupled with rate constants. The preconpile of a reaction model and linkage to the integration program by executing these programs realize a considerable reduction of calculation time and the use of "Menu" screen made operation of the programs easy.
The PPP molecular orbital calculation for p-band of cata-condensed polycyclic aromatic hydrocarbons was performed using the new two center electron repulsion integral [new-γ]. The value of k, the parameter of new-γ, was evaluated based on the Clar's aromatic sextet theory of polycyclic hydrocarbons. The calculated wavelengths of p-band were well correlated with the observed ones.
A program has been developed, which enables to analyze crystallographic orientation relationships between two or more phases by using personal computer systems on the basis of the electron diffraction. The program can draw diffraction patterns and stereographic projections for fourteen Bravais lattices and show orientation relationships by superimposing one pattern onto the other pattern. An example of analyzing in practice the orientation relationships between precipitates and a matrix in an aged alloy is shown.
In order to improve the operation of softwares programmed by N88BASIC language, an attempt to introduce mouse-subroutines for the whole operations into the program was made. MSGRAPH.BAS thus programmed as a demonstration software is useful for graphic drawing, and also various mouse-subroutines included in this program would be cut out and utilized for the development of chemical softwares.
A software for the chemical education of basic organic compounds was developed. The software containes graphic data of ball-stick and space filling models of 120 species of compounds and shows molecular graphics together with structural formulae on a display. Some physical, chemical and biological properties of the compounds are also available.
A program for learning ultraviolet and visible spectra was devised. With this program, a spectral curve is drawn, with the area bounded by the curve painted the spectral colors, on a display and/or a paper, and the users can easily understand the meaning of the figure. In addition, the spectral curve of the radiation emitted by a black-body at any given temperature can be drawn, and conversion of a transmission spectrum into an absorption spectrum and vice versa is also possible. The program is written in BASIC.