Chemistry@Pirika: Chemical Engineering
Lecture note of Dr. Hiroshi Yamamoto for Yokohama National University (YNU)
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 Simulation (HTML5 version 2011.6.11)
I will make lecture at Yokohama national University(YNU) about molecular simulation. I made several simulator suitable for chemical engineering students.
Fit Vapor Pressure data to Antoine Parameters.（2011.4.20）
I made new program to fit vapor pressure data to antoine parameters. If VP-Temperature data include experimental error, even though this software answer moderate answer. And after I got 1900 Antoine parameters, I succeed to build Antoine Parameter predictor from only structure. I summarize the theory here. If you want to know how to use this program, please refer to this page. If you want to know Antoine Parameters from only chemical structure, please refer to ths page.
Analytical Solution of Groups.
To calculate Vapor Liquid Equilibrium, it need activity coefficients and vapor pressure scheme like Antoine equation. ASOG calculate activity coefficients from functional groups interaction.
The theory of ASOG method.
The most simple Sequential batch Reaction can write like below.
Density of ScCO2 (JAVA version 2004.5.10)
Estimation of super critical carbon dioxide density.
Thermal conductivity of ScCO2 (JAVA version 2004.4.28)
Estimation of Thermal conductivity of super critical carbon dioxide.
Agitation power of Fullzone (JAVA version 2004.5.10)
Kobelco Eco-Solutions Co., Ltd. have very good impeller named FULLZONE.
Wilson Large Rammda (JAVA version2000.8.13)
Wilson Large Rammda fitting from experimental vapor liquid Equilibrium data.
Margules Parameter (Java version 2000.8.13)
Margules Parameters fitting from experimental VLE data.
VLE, activities coefficient, (JAVA version 2000.8.13)
From Wilson Large Rammda, this program calculate Bubbling point (Dew point) chart, X(liquid)-Y(gas) chart, Activities Coefficients chart.
Wilson (Java version 99.11.6)
Wilson Large rammda12, rammda21 from molecular structure.
calculate Pressure Volume Temperature relationship. (size 132K) 99.1not working now
I got the mail from who is working in Chemical Engineering area. He wnt to buy Pirika Properties Estimation program. Now I am not doing software business except developing HSPiP (Hansen Solubility Parameters in Practice). This program include Y-MB function that calculate many properties that devevoped by me.
If you enter Smiles structure, program answer these properties.
dD dP dH dHD/A: Hansen Solubility Parameters
MVol: Molecular volume
SMILES: Smiles structure
MWt: Molecular Weight
MPt: Melting Point
BP: Boiling Point
RI: Refractive Index
VP@25°C: Vapor Pressure at 25C
RER: Relative Evaporation Ratio
ExpA ExpB: Coefficients of thermal expansion
LogOHR: Reactivity with OH Radical
MIR: Carter MIR
LogKow: Octanol/water partition coefficient (logP)
LogS: log Solubility to water g/100g
LogKsoil: partition coefficient to Soil
AA AB AC: Antoine parameters
Tc Pc Vc: Critical properties
Visc@25°C: viscosity at 25C
Newest version is implemented into HSPiP ver.4(Y-Predict). If the corporate visitor want to use full version, please buy HSPiP. (2013.1.18)
How to buy HSPiP