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2009.8.11
Material Design
When it comes to material design, difficulty of estimation increase exponentially. If you are using Molecular Orbital ( MO ) calculation, you can calculate 1000 chemicals, Molecular dynamics ( MD ) maybe 100 chemicals. But in real world, we need calculate 1,000,000 chemicals. MO or MD is so slow to evaluate preferable chemicals. How can we overcome these problems?
Estimation of ionic liquids' viscosity and Ionic Conductivity. This Applet is compiled with JAVA 1.5. Applet for Reverse design of Ionic Liquids is available @ChemNeuro(Japanese only) .
2007.12.11
In case of Design of Glass, there are so many possibilities of each component ratio. If you try to melt 10 kind of oxide in 0.1% notch, it exist (103 )9 composition.
Only you have to do is input mol% of oxides, then you can get properties in a second. Glass transition Temperature, Young Modulus, density Refractive Index, Abbe's Number and Coefficient of Thermal Expansion. 99.3.24
If you can calculate glass
properties in a second, it takes 1027 second calculate all 10
kind of oxide in 0.1% notch composition.
1 year exist only 3.1536*107 second, so you need 1020 years
to evaluate all. If the target glass properties are already determined,
please try our applet. you are designing High young modulus glass,
then input desire Young Modulus, Coefficient of Thermal Expansion,
density and Glass transition Temperature then push start button. you
will get new glass composition. If you want to develop patent free
new composition of lead glass, which is 10% lighter than your competitor
but same Tg, TEC, YM, then please try our applet.
For this problem ChemoInformatics works
very well. 99.3.24
Neural network calculation instead of MO Calculation
For example, if you want to design red color Azo-Benzene dye, how can you do that?
There are 10 possible substitute position and you can substitute NH2,OH,NO2,CN,SMe so on(maybe more than 10). Calculate 1010 possible structure with MO method? And pick out only red Azo-Benzene? it take 1000 year !
How can we estimate electron
stuff with using neural
network ?
Above is just example, but maybe it is so difficult to build searching red Azo-Benzene
system.
Can you imagine how to do this? If you find out how to do this, you can take as many patent as you like and as you wanted area.
The word of Reverse Engineering was start in silicon chip area, it mean same function with different algorithm. We use this word for same function with different molecular structure.
Catalyst, polymer and drag, in every field reverse engineering become important.
99.3.8
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