Diels-Alder Reaction Experimental Design (VPLAN) - Revision history

FelixMueller at 13:13, 2 February 2016

2016-02-02T13:13:21Z

← Older revision		Revision as of 13:13, 2 February 2016
Line 1:		Line 1:
	== VPLAN ==		This is a [[:Category:VPLAN \|VPLAN]] implementation for the [[Diels-Alder Reaction Experimental Design]] problem.


	Differential equations:		Differential equations:

FelixMueller at 13:11, 2 February 2016

2016-02-02T13:11:37Z

← Older revision		Revision as of 13:11, 2 February 2016
Line 1,164:		Line 1,164:

	</source>		</source>


			[[Category: VPLAN]]

FelixJost at 12:36, 1 February 2016

2016-02-01T12:36:10Z

← Older revision		Revision as of 12:36, 1 February 2016
Line 596:		Line 596:
	Experiment 3		Experiment 3
	<source lang="optimica">		<source lang="optimica">


	~~</source>~~

	[Flags]		[Flags]

FelixJost: /* VPLAN */

2016-02-01T12:32:17Z

VPLAN

@@ Line 1,027: / Line 1,027: @@
 rndeps=1e-05
 rndverbose=0
 </source>

FelixJost: /* VPLAN */

2016-02-01T12:30:58Z

VPLAN

← Older revision		Revision as of 12:30, 1 February 2016
Line 811:		Line 811:
	rndverbose=0		rndverbose=0


			</source>

	Experiment 4		Experiment 4

FelixJost: /* VPLAN */

2016-02-01T12:29:50Z

VPLAN

Show changes

FelixJost: /* VPLAN */

2016-02-01T12:26:14Z

VPLAN

@@ Line 101: / Line 101: @@
-First Measurement function:
+Measurement function:
 <source lang="fortran">
@@ Line 131: / Line 131: @@
        end
 </source>

FelixJost: /* VPLAN */

2016-02-01T12:23:38Z

VPLAN

← Older revision		Revision as of 12:23, 1 February 2016
Line 77:		Line 77:
	end		end


			</source>


			Algebraic equations:

			<source lang="fortran">

			c Dummyfunction for RHS of algebraic equations

			subroutine gfcn( t, x, g, p, q, rwh, iwh, iflag )
			implicit none

			real8 x(), g(), p(), q(), rwh(), t
			integer4 iwh(), iflag

			iflag=0

			end


			</source>


			First Measurement function:

			<source lang="fortran">

			c Messfunktion

			subroutine mess3( t, x, h, p, q, rwh, iwh, iflag )
			implicit none

			real8 t, x(), h, p(), q(), rwh(*)
			integer4 iwh(), iflag

			real*8 M1, M2, M3, M4, mR

			c Berechnung der Reaktormasse

			M1 = 0.1362d+0
			M2 = 0.09806d+0
			M3 = M1 + M2
			M4 = 0.236d+0

			mR = M1x(1) + M2x(2) + M3x(3) + M4x(4)

			c Messwert: Massenprozent

			h = M3x(3) 100.0d+0/mR

			iflag = 0

			end

	</source>		</source>

FelixJost: Created page with "== VPLAN == Differential equations: c RHS of the differential equations subroutine ffcn( t, x, f, p, q, rwh, iwh, iflag ) implic..."

2016-02-01T12:22:07Z

Created page with "== VPLAN == Differential equations: <source lang="fortran"> c RHS of the differential equations subroutine ffcn( t, x, f, p, q, rwh, iwh, iflag ) implic..."

New page

== VPLAN ==

Differential equations:

<source lang="fortran">

c RHS of the differential equations

subroutine ffcn( t, x, f, p, q, rwh, iwh, iflag )
implicit none

real*8 x(*), f(*), p(*), q(*), rwh(*), t
integer*4 iwh(*), iflag

real*8 n1, n2, n3, n4
real*8 na1, na2, na4
real*8 fg, Temp, E , Rg , T1, Tc
real*8 r1, mR
real*8 kr1, kkat, Ckat, Ekat
real*8 k1, lambda
real*8 M1, M2, M3, M4
real*8 dm

c State variables

n1 = x(1)
n2 = x(2)
n3 = x(3)
n4 = x(4)

c Control variables

na1 = q(1)
na2 = q(2)
na4 = q(3)
Ckat = q(4)

c Control function

c DISCRETIZE1( Tc, rwh, iwh )

c Parameters

kr1 = p(1) * 1.0d-2
E = p(2) * 60000.0d+0
k1 = p(3) * 0.10d+0
Ekat = p(4) * 40000.0d0
lambda = p(5) * 0.25d+0

c Molar masses (in kg/mol)

M1 = 0.1362d+0
M2 = 0.09806d+0
M3 = M1 + M2
M4 = 0.236d+0

Temp = Tc + 273.0d+0
Rg = 8.314d+0
T1 = 293.0d+0

c Reaction rates

mR = n1*M1 + n2*M2 +n3*M3 + n4*M4

kkat = kr1 * dexp( -E/Rg * ( 1.0d+0/Temp - 1.0d+0/T1 ) )
& + k1 * dexp( -Ekat/Rg *( 1.0d+0/Temp - 1.0d+0/T1 ) )
& * Ckat * dexp( -lambda * t )

r1 = kkat * n1 * n2 / mR

f(1) = -r1
f(2) = -r1
f(3) = r1
f(4) = 0.0d0

end

</source>