Termo Solver
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Transcript of Termo Solver
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8/17/2019 Termo Solver
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ThermoSolver An Integrated Educational
Thermodynamics Software Program
Connelly Barnes
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What is ThermoSolver?
• Programmed y Connelly Barnes!
• Software "rogram used to teach Chemical
Engineering #ChE$ thermodynamics!• Availale for free from We #%oogle it$!
• Allows students to &e'"lore&
thermodynamics ( ma)e nontrivialcalculations* and com"are different
thermodynamic models!
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+otivation
• Thermodynamic e,uations can ecome
com"licated* must e solved y loo)u"
tales or com"uter algorithms!
• Tales are availale for a limited set of
"ure s"ecies!
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+otivation #continued$
• Com"uter solutions- s"readsheets*
scri"ts* Com"uter Algera System
wor)sheets can e used* ut it.s hard to
let the student use different numer of
s"ecies* thermodynamic models* etc!
• We would li)e students to not have the
urden of "rogramming every solution*es"ecially for routine calculations!
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/0ectives
• Standalone educational software "rogram!
• Easy to use interface ( reduce all
&arriers& to using the software!• 1esearch and develo" algorithms needed
to solve e,uations!
• Integrate with cha"ter "rolems inEngineering and Chemical
Thermodynamics y +ilo 2orets)y!
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3se at 3niversities
• At /S3* ThermoSolver used in ChE thermo
course* graduate reactors course* "lant
design!
• In "lant design* ThermoSolver not s"ecifically
named* ut 45678 students used it!
• 9on.t trac) usage y other 3niversities* ut
We search reveals it has een used at 3niv!:otre 9ame* Indiana and 3niv! of Colorado
at Boulder!
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;eatures
• 9ataase* 7
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;eatures #continued$
• Calculate K eq for single chemical reaction!
• +ulti"le chemical reaction e,uiliria!
• Plotting!• T+> docs "rovided* numerical methods
and e,uations descried!
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Tour of Program-
Saturation Pressure Calculator
• Solve for saturation "ressure or saturation
tem"erature!
• Saturation "ressure6tem" determines
where li,uid6va"or "hase transition
occurs!
• E'am"le "rolem- ;ind saturation
"ressure of 4*@dio'ane #C@B/C$ at
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Tour of Program-
E,uation of State Solver
• ;inds one of the state "ro"erties "ressure*
molar volume* or tem"erature given the
other two* using the >2 or P1 e,uations of
state!
• E'am"le "rolem- ;ind molar volume of
"ro"ane at 7< ar and
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Tour of Program-
;ugacity Coefficient Solver
• ;inds the "ure fugacity coefficient or the
fugacity coefficient of a s"ecies in a
mi'ture* using the >2 or P1 e,uation of
state!
iφ
iφ
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Tour of Program-
;ugacity Coefficient Solver
iφ
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Tour of Program-
+odels for e'cess %is energy
• ;its activity coefficient models to
e'"erimental data for inary a"or>i,uid
E,uilirium #>E$ systems!
• /0ective function!
• E'am"le- Chloroformhe"tane!
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Tour of Program-
Bule "oint 6 9ew Point Calculator
• 9ew "oint- gaseous system* when first dro"
of li,uid forms ( achieved y decreasing
tem"erature or increasing "ressure!
• Bule "oint- li,uid system* when first uleforms!
• Solver finds tem"!6"ressure where first ule
or dewdro" forms* and com"osition ofchemicals in ule or dewdro"!
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Tour of Program-
Bule "oint 6 9ew Point Calculator
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Tour of Program-
Binary Phase 9iagrams
• +a)e "lots of "hase transitions in inary
va"orli,uid systems!
• E'am"le- Plot "ressure vs! li,uid mole
fraction for methylcyclohe'aneenFene
system at
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Tour of Program-
E,uilirium Constant Solver
• ;inds K T at a single tem"erature* for a
single chemical reaction!
•Plots K T vs T !
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Tour of Program-
E,uilirium Constant Solver
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Tour of Program-
+ulti"le Chemical 1eaction E,uiliria
• %assolid e,uilirium!
• ;ound y minimiFing e'cess %is energy!
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Tour of Program-
+ulti"le Chemical 1eaction E,uiliria
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Tour of Program-
+ulti"le Chemical 1eaction E,uiliria
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:umerical Algorithms
• :ewton root finder with ac)trac)ing!
• 9ownhill sim"le' method for minimiFation!
• Iterative sustitution!
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+ultidimensional :ewton +ethod
• ectorvalued function F- Rn G Rn!
• :ewton ste"• Iterate
∂
∂
∂
∂
∂
∂
∂
∂
=
n
nn
n
x
F
x
F
x
F
x
F
D
1
1
1
1
F
)()( 1
ii D xFFδ x
−
−=
δxx +=+ ii 1
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:ewton Bac)trac)ing
• 3se full :ewton ste" δ if norm ||F||2 is less
than its value at xi* otherwise try δ/2, δ/4,
δ/8, ... until ||F||2 is less than its value at xi!
• This is guaranteed to ha""en* as δ is a
descent direction for ||F||2!
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Sim"le' +ethod
• H!A! :elder and 1! +ead* &A sim"le'
method for function minimiFation*&
Com"uter Hournal D #48
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Conclusion
• /0ectives met?
• 3ser interface is straightforward to use!
• :umerical methods converge with one)nown e'ce"tion!
• A "ractical tool integrated with "rolems in
a te'too)!
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Ac)nowledgements
• +ilo 2orets)y* +entor!
• 1uin >andau* Com"utational Physics!