termo solver

8/17/2019 Termo Solver

1/28

ThermoSolver An Integrated Educational

Thermodynamics Software Program

Connelly Barnes


2/28

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!


3/28

+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!


4/28

+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!


5/28

/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!


6/28

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!


7/28

;eatures

• 9ataase* 7


8/28

;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!


9/28

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


10/28

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


11/28

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


12/28

Tour of Program-

;ugacity Coefficient Solver

iφ


13/28

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!


14/28

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"!


15/28

Tour of Program-

Bule "oint 6 9ew Point Calculator


16/28

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


17/28

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 !


18/28

Tour of Program-

E,uilirium Constant Solver


19/28

Tour of Program-

+ulti"le Chemical 1eaction E,uiliria

• %assolid e,uilirium!

• ;ound y minimiFing e'cess %is energy!


20/28

Tour of Program-



21/28

Tour of Program-



22/28

:umerical Algorithms

• :ewton root finder with ac)trac)ing!

• 9ownhill sim"le' method for minimiFation!

• Iterative sustitution!


23/28

+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


24/28

: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!


25/28

Sim"le' +ethod

• H!A! :elder and 1! +ead* &A sim"le'

method for function minimiFation*&

Com"uter Hournal D #48


26/28


27/28

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)!


28/28

Ac)nowledgements

• +ilo 2orets)y* +entor!

• 1uin >andau* Com"utational Physics!

termo solver

Documents