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Kuliah 5 PDF
Kuliah 5 PDF
Objective
After completing this section, student should:
Be able to construct an innovation map for a basic chemical.
Be able to identify critical inventions and innovations involving
materials technologies for basic chemical products.
Be aware of typical considerations in specifying the physical
properties and performance of potential chemical products.
Innovation Map
The concept of an innovation map is developed
showing the connections between the technological
components and customer satisfaction, that is, the
customer value proposition.
Types of Properties
Thermodynamic Properties
Transport Proprieties
Kinetic Properties
Aspen/ProMax
Pick Thermo Package
Several are available
Polar liquids vs non-polar
Aqueous vs non-aqueous
High P vs low P
Input Components
Set up Flash unit with feed streams
Set Feed Stream composition
Run Calc
Vapor
Liquid
Solid
Design Methods
Physical Properties
Group Contributions
Thermo package in Process Simulator
Vaporizer
Pump
Valve to flash liquid to vapor
Refrigerant Design
Group Contributions
Three parameters
Dispersive
Polar
Hydrogen Bonding
These three parameters can be treated as co-ordinates for a point in three dimensions also
known as the Hansen space. The nearer two molecules are in this three dimensional space,
the more likely they are to dissolve into each other. To determine if the parameters of two
molecules (usually a solvent and a polymer) are within range a value called interaction radius
(R0) is given to the substance being dissolved. This value determines the radius of the sphere
in Hansen space and it's center is the three Hansen parameters. To calculate the distance (Ra)
between Hansen parameters in Hansen space the following formula is used:
Combining this with the interaction radius gives the relative energy difference (RED) of the
system:
RED < 1 the molecules are alike and will dissolve
RED = 1 the system will partially dissolve
RED > 1 the system will not dissolve
Ai ni
i 1
p{n} N
Mwi ni
i 1
Parachor Values
CH2=CH O CH3
Groups
C
3
H to C
6
O to ether
1
Double Bond
1
Pi
4.8
17.1
20
23.2
LV=[LMw-1 (NiPi)]4
Hydrophilic-lipophilic Balance-HLB
HLB = 7+ Hi Li
Stabilized Suspension
HLBsurfactant= HLBparticle
Tables from Ring, Fundamentals of Ceramic Powder Processing, Academic Press 1999.
TiO2
Tables from Ring, Fundamentals of Ceramic Powder Processing, Academic Press 1999.
Drago E and C
Used to predict the Heat of mixing, HAB
Acid (A) Base (B) Interactions
Good for non-polar solvents
H AB E A E B C AC B
E = Electrostatic Contributions
C = Covalent Contributions
Acids
Bases
Predicted by
Liquid
Transport Properties
Molecular Dynamics Calculations
Intermolecular Forces
Lennard-Jones Potentials between Atoms
Bio Concentration
BioConcentration factor=BCF
log BCF = 0.76 log Kow-0.23
Kow =octanol/water partition factor
Kow =Xo_w/Xw_o=(o_wMwo)/( w_oMww)
Easily get this from a liquid-liquid Flash calc.
Toxicity
LC50=lethal concentration when 50% are dead
log LC50= -0.87 log Kow - 0.11