Chemistry@Pirika: 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.
Poseidon Mini HTML5 version 2011.3.12
Monte Carlo simulation HTML5 program. This program calculate monomers sequence in polymer. This program will run on iPad. if you want to run with iPhone or iPod touch, please use this version.
Vibration Analysis of transition state 2005.1.14
To calculate monomers sequence in polymer, simulator need reactivity ratios. With this simulator need Alfrey-Price Q-e parameter. But some of the monomer are lack of this information. In that case, I need to calculate transition state with molecular orbital theory. I need to check vibration direction if the result is correct or not. I summarize what I did.
Estimaton of Activation energy and Frequency Factor JAVA version 2004.9.17
If I calculate transition state (TS) of Radical and monomer reaction, I can get activation energy and Frequency factors. Then I know the reactivity coefficient of that system. But semi-empirical method such as MOPAC, result is not accurate enough. Ab inito calculation (B3LYP/6-31G**) result is good, but it is time consuming. I calculated 100 TS with B3LYP/6-31G** and I build the neural network (NN) estimation scheme to predict activation energy and Frequency factor.
Monte Carlo simulation with estimated activation energy and Frequency factor JAVA version 2005.1.14
With activation energy and Frequency factor calculated by NN, this program simulate radical co-polymerization.
Reference of this technique.
CNDO/2 calculation for monomer 2005.7.20
JAVA applet launched by JAVA script. You can understand HOMO , LUMO of monomer double bond with CNDO/2 calculation. You can modify monomer and can calculate as your interest.
Examples 2000.2.14
The reason why computatinal simulation is important to design polymer.
Poseidon:Radical polymerization Simulation JAVA version 99.2
Monte Carlo simulation JAVA applet. This program calculate monomers sequence in polymer and molecular weight distribution (GPC simulation) and so on. This simulation need Alfrey-Price Q-e scheme for each monomer.
Polymer Properties Estimation JAVA version 99.6.22
Polymer properties estimation JAVA applet. Estimation scheme are come from D.W. VAN KREVELEN method.
Co-polymer properties estimation
monomer properties estimation 2001.1.14
JAVA applet calculate monomer properties with Neural Network method. For other properties, please refer to Properties Estimation.
Boiling Point Converter Boiling point of reduced pressure 99.3
The monomer is not stable at high temperature, so if you want to distile monomer, you need apply reduce pressure distilation. please try this applet to estimate BP at certain pressure.
Q-e values 99.3
Q-e valuse are very important for my simulation. I developed Neural Network system to predict Q-e values from MOPAC calculation result.
