chetah 8.0 astm e27-07 tutorial. chetah ® computer program for energy release evaluation and...
TRANSCRIPT
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CHETAH 8.0
ASTM E27-07
Tutorial
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CHETAH® Computer Program for Energy Release Evaluation and Prediction of Chemical Thermodynamic Properties.
The CHETAH® program is a unique tool for predicting both thermochemical and flammability properties and certain reactive chemicals hazards associated with a pure chemical, a mixture of chemicals, or a chemical reaction. The calculations are made using only information concerning the molecular structure of the components
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Capabilities of CHETAH• Gas phase thermochemistry
– heats of reaction– heat of combustion– equilibrium constants– misc. thermodynamic properties– “Energy Release Evaluation”
• tendency for a material to “explode”
• Predicts Lower Flammable Limit and other flammability properties
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Unique Capabilities• Largest Database for Benson Groups
(886!) Suggests substitutes for missing groups!
• Prediction of Reactive Chem. Hazards (ERE)
• Large whole molecule database: from DIPPR (1200 species!)
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Benson’s Method Example
Atom Benson Contribution to Group fH(g), kcal/mol
1 NH2 - ( C) 4.802 CH2 - ( N, C) -6.603 CH2 - (2C) -4.934 CHCl - (2C) -14.805 CH - (O, 2C) -7.20
6 OH - (C) -37.887 CH3 - ( C) -10.08
Total: -76.69
Cl
OH
H2N
12
3 4
5
6
7
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Don’t Know How to Specify Don’t Know How to Specify Benson Groups? Don’t Despair!Benson Groups? Don’t Despair!Graphical User Interface May Be Graphical User Interface May Be Used:Used:•Uses ChemDraw®
Molecular Drawing
Software
•Save structure
as “SMILES” string
•Cut and Paste
into CHETAH
•Automatically converts to Benson groups!
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ASTM CHETAH
Thermodynamic Table Demo
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Main Screen for CHETAH. The user can directly enter the molecules from the database or use Benson groups to describe the new molecule.
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As an alternative, we can describe the molecule using an appropriate molecular drawing program. Here we draw a molecule in ChemdrawTM Software ( www.camsoft.com)
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Next we select the drawn molecule and copy it as a SMILES string
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We now return to the CHETAH program and choose SMILES Input. Next we paste the SMILES string we that copied from the other application and choose OK.
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Now we see a screen showing the Benson groups composing the molecules. We select Next.
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Select “Thermodynamic Table” from the “Calculations” menu.
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Next we see a screen asking for information relating to the Thermodynamic Table that we wish to calculate. Select “Calculate”.
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The following is the resulting table of calculated thermodynamic values
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ASTM CHETAH
Combustion Calculations Demo
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CHETAH Heat of Combustion
• CHETAH can calculate heat of combustion for any compound or mixture composed of any of approximately 70 elements.
• CHETAH calculates the heat of combustion based on the reactant(s) being ideal gases at 298 K.
• CHETAH chooses combustion products based on a standard set of rules.
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On this screen the user can enter molecules from the database or from Benson groups. Here we search for the chemical Phenol.
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The search box was used to locate phenol in the gas molecules database. The component phenol is then selected and “Add Group” is clicked.
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Note the changes. Phenol has been added in first row of the first column with its molecular weight shown above.
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Select the name bar above the first column and enter the desired name for the component.
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Choose “Combustion Heat” from “Calculations” menu.
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Next we see a screen asking for information related to Combustion Calculations. Select “Calculate”.
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These are the results for the combustion calculations.
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ASTM CHETAH
Energy Release Calculations Demo
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CHETAH for Reactive Hazard Evaluation
•Conservative screening tool •Energy related hazards frequently not known •Experimentally determined thermochemical data are often not available •CHETAH® can perform an energy release evaluation based on structure only•Can give the maximum energy of decomposition •Hazard evaluations are valid for gas, liquid, or solid materials
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On this screen the user can enter molecules from the database or from Benson groups. Here we will enter Tri Nitro Toluene (TNT) from Benson groups.
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For TNT, select Benson Groups as shown on the following slides.Enter the numbers of each group in the ‘Count’ column.
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This completes the selection of groups for TNT.
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Select “Energy Release” from the “Calculations” menu.
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Next we see a screen asking for information related to Energy Release Evaluation. Select “Calculate”.
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This screen represents the results of the calculations.Page 1 of 2
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Page 2 of 2
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Maximum Heat of Decomposition
•Easiest to understand and most intuitively sound
•In a material capable of harmful energy release, all of the energy is obtained from the material itself
•CHETAH chooses products which maximize the enthalpy of decomposition
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ASTM CHETAH
Chemical Reaction Evaluation
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Reaction Thermochemistry in CHETAH
• Build all species• Click on Reaction button• Specify stoichiometry
Cl
+ H2O
Cl
OH
CH3 - (C)CHCl - (C, =C)=CH - (C)=CH2
CH3-(C) CHCl-(2C)CH2-(2C)CH2-(C,O)
OH-(C)
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Think Simplification!!!
"Analog Reaction Hypothesis" states that the heats of reaction for structurally similar reactions are identical
Example: R(g) + Cl2(g) => R-Cl(g) + HCl(g)
– Species, R rH, kcal/mol, 25 C– Ethane -28.8– Octane -29.3– Toluene -29.6– Naphthalene -29.4
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Example of a Reaction Which can be Simplified:
+CH CH2 NH2 CH Cl CH2 CH C CH C O
OH
CH CH2 NH CH CH2 CH C CH CO
OHHCl+
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Simplified Analog Reaction:
NH2 + Cl
N+ HCl
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On this screen the user can enter molecules from the database or from Benson groups. Here we will describe the reaction between sulfuric acid and sodium hydroxide.
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Select all the components for both reactants and products.
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Select “Chemical Reaction” from “Calculations” menu.
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Change the classification according to Reactant or Product. Balance the reaction by choosing the number of moles. Select “Calculate”.
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Results are now shown.Page 1 of 2
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Page 2 of 2
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Phase Effects
•CHETAH Calculations are gas phase values!
•If chemistry takes place in condensed phase (i.e. in a solvent), corrections need to be considered
•many times these corrections cancel but not always!
•Rule of thumb: vaporiz. heat = 100cal/g (150 cal/g for a H-bonded species, 80 cal/g for a chlorinated species)
•Estimation methods for heat of vaporization are available.
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ASTM CHETAH
Flammability
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CHETAH Flammability
• CHETAH calculates LFL, LOC, MIE and a number of other flammability parameters using Britton’s method.
• CHETAH will calculate LFL at temperatures besides 298 K.
• CHETAH also calculates LFL by Bothwell’s method.
• CHETAH can calculate LFL for mixtures.
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To find the flammability parameters of a gas mixture, the user should enter molecules from the Gas Molecules database or enter molecules by the use of Benson Groups.
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Here Propane and N-butane have been selected fromthe Gas Molecules database.
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After selecting the components, choose “Flammability” from the “Calculations” menu.
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Next we see a screen asking for the composition of the mixture.Choose the amount of each chemical. Select “Calculate”.
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The first part of the results page for this flammability example. This part shows results from Britton’s method.
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This section highlights predictions by Bothwell’s method.
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Clicking on “Definitions” will display a list of definitions
•LFL: The Lower Flammable Limit is the minimum concentration of a combustible substance that is capable of propagating a flame through a homogeneous mixture of the combustible and a gaseous oxidizer under specified conditions. •LOC: The Limiting Oxygen Concentration of a fuel-oxidant-inert system is the oxygen (oxidant) concentration at the limit of flammability for the worst case (most flammable) fuel concentration. •Etc. for LLFT, T-max, Su, qd, MIE
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For more information or to purchase CHETAH 8.0,
please visit this link: www.astm.org/chetah.htm