Chemistry@Pirika
It has past more than 10 years when I strated Pirika site. It become very complicate. So I start re-structuring Pirika site. It may happen dead links. Please feed back if you find them.
TCPE: Thermo Chemical Properties Estimation
You can estimate Boiling Point, Critical Properties, Vapor Pressure, Density, Heat of Vaporization, Solubility Parameter, Heat Capacity, Viscosity, Hydrogen Bonding Energy, Heat of Formation, Gibbs energy, Entropy of Formation, Refractive Index, LogKow. Calculation with JAVA applets or HTML5 JavaScript program.
Polymer Chemistry
Compare to Bio-Polymer, Artificial-Polymer
has molecular distribution and not Uni-Sequence. You can get GPC(gel
permeation chromatography) chart or Sequence analysis result with my simulator. You can also available Properties estimation of Polymer
and monomer. These properties estimation case, you can get result not
only for radical polymer/monomer but also other system.
If you want to know the solvents that dissolve your polymer, that precipitate your polymer, swelling effects, permeability, please refer to Hansen Solubility parameters.
Chemical Engineering
These day, Super Critical area studies become very important from environmental point of view. Super Critical extraction, SC polymerization, SC synthesis so on. If you design SC reactor, you need PVT chart. Or if you want to distill some mixture of compounds you need Vapor Liquid relationship. If you need pure compound's thermo chemical properties, please refer to Properties Estimation.
Molecular Orbital
I bought my first PC at 1982, and at that time there is no software for 8-bit PC if one did not enter code by oneself. I enter molecule 3D view code, it take more than 5hrs to show all the molecule and save the code with tape. So writing GUI for Molecular orbital (MO) calculation is one of my hobby from the begining. I had the chance to learn computational chemistry at CALTECH (California Institute of Technology) MSC (Material and Process Simulation Center) prof. Goddard group (1990-1991). At that time I bought Mac IISi and I still use Mac as my main machine. The program language are changing BASIC, C, C++, JAVA, C#, but everytime when I learn new language, I start with molecular viewing software. Molecular orbital calculation is so popular for computational chemistry. It is so powerful and can available for almost all compounds. But to calculate MO, I need very fast machine and expensive software and so much time! I developed neural network properties estimation method. This method is very fast calculation and has high accuracy. I always use hybrid of Neural Network with Theoretical calculation to solve problems.
Chemo-Infomatics
I developed a lot of Chemo-Informatics tools such as Neural Network systems, Genetic Algorithm programs and SOM programs. I will introduce my tools here. Actually there are so many systems that developed by mathematician or statistician. But such system is not adequate for chemistry. Pirika aim to develop "Of the Chemist, By the Chemist, For the Chemist" Chemo-Informatics tools.
Other Chemistry
Molecular dynamics so on.
Academia
I will lecture (2011. Oct.-) at YNU 2hr * 5 times about Molecular Simulation as part time lecturer.
For this lecture, I prepare one software named YNU-simulator.
This software calculate CNDO/2 molecular orbital, molecular charge with QEQ method and various properties for Chemical Engineering Student.
DIY(Do It Yourself)
Programing for Chemistry
I am not the professional programer, but just a Chemist. Programing is one of my great hobby. I started programing 1980- with Basic and then Fortran, C, C++. Then I have the chance to learn computational chemistry at CALTECH, MSC, Prof. Goddard group 1.5 years. At that time I bought Mac IISi and from that time, my main machine is Mac. I strated programing with Mac with C, C++, but the time around 1996. the situation of Apple is so bad. I change language to JAVA for the case of disappearing of Mac. Java and C# is so similar, so if I need to write program for Windows, I use C#.
Now Apple throw away JAVA, and I start using JavaScript. JavaScript is also very similar to JAVA, and converting my program to JavaScript.
Hansen Solubility Parameters (HSP)
I have User's Forum of HSP.
