MEC126 - COMBUSTION - List 3 / Reactors

Conrado Ermel (00136083)

09 May, 2018

1 Problem 6.12 [Turns, 2013] - Fixed Volume Reactor

Develop a model to CO combustion in moist air, in a constant volume, adiabatic reactor. Adopting the global mechanism:
1 kf
CO + O2 ⇔ CO2 (1)
2 kr

where the reactions rate are given by:

 
1 −1, 675e8
Kf (T ) = 2, 24 × 10 2exp (2)
Ru T
 
8 −1, 675e8
Kr (T ) = 5, 0 × 10 exp (3)
Ru T

1.1 Introduction
In order to built a model of this problem, the example 6.1 from [Turns, 2013] was followed as a guideline. The model
was divided in minor areas e.g. Stoichiometry, Chemical Reactions, Energy Equation and Additional Parameters.The
Appendix A shows the entire model development (made by hand). Some hypothesis and simplifications are adopted:
1. Fixed volume reactor;
2. Constant Cpi , but different for each species;
3. Adiabatic Reactor;
P
4. The sum of net reaction rates is zero, ω̇ = 0

1.2 Stoichiometry
Some parameters are determined, then the global reaction can be expressed by:
 
λb
CO + λ0, 5(O2 + 3, 76N2 + bH2 O) ⇒ CO2 + H2 O + λ1, 88N2 + (λ − 1)O2 (4)
2
where λ is defined by λ = φ1 , b is the number of H2 O mols, defined by XH2 O = λb
2Nt ot , since the problem inform the H2 O
percent. In this step the species N2 and H2 O are stated.

1.3 Chemical Reactions

Taking into account the main reaction, Eq.(1), the rate of reaction of each species are:

d[CO]
= −kf [CO][H2 O]0,5 [O2 ]0,25 + kr [CO2 ] (5)
dt
d[O2 ] d[CO]
= 0, 5 (6)
dt dt
d[CO2 ] d[CO]
=− (7)
dt dt
Equations (5),(6) and (7) were implemented in a EES (Engineering Equation Solver ) program. These are very non-
linear equations, so the convergence is not easy to be reached. Several procedures were carried out in order to achieve the
convergence criteria.

1
1.4 Energy Equation
The energy equation for the constant volume reactor is deduced in [Turns, 2013]. A similar deduction was made
considering the restrains stated in this problem. The code with the implemented equations in the EES routine is presented
in the Appendix A.

1.5 Results
For changes in the molar fraction (from 0,1% to 3%) in the initial conditions the following behavior of temperature was
found:

Figure 1: Temperature evolution for different H2 O molar fractions

The temperature rise is affected by the concentration of H2 O in the initial condition. The higher is the H2 O molar
fraction, the higher is the temperature in a given time. This behavior is expected because the presence of the hydrogen.
This radical accelerates the reaction [Turns, 2013, Law, 2006]. For all cases the temperature growth behavior is similar.
However for higher H2 O concentrations the dT dt tends to be more aggressive.

The molar fraction of all species is presented in Fig.1. It is possible to observe the expected consumption of CO and
O2 and formation of CO2 . Although the N2 and H2 O molar fractions changes, their mass are conserved. Figure 3(a)
presents a comparison of the CO molar fraction as function of time, for different H2 O concentrations. As predicted by
d[CO]
Eq.(5), the concentration of H2 O increases the value of . In the reaction where XH2 O = 0, 1% the CO consumption
dt
is slower and stabilizes at higher molar fractions. The same is observed in Fig.3(b) for XO2 , and in Fig.3 (c) for XCO2 .
The pressure readings follows the system behavior as presented in Fig.3(d).

2
 Figure 2: Species Molar Fraction Evolution in Time

Figure 3: Molar Fraction a) CO b) O2 c) CO2 and b) Pressure along time

dP
Important parameters are presented in 1, for each case simulated. The maximum dt was taken for data extraction.

3
 Table 1: Important Parameters for different H2 O molar fractions
dP
Molar Fraction XH2 O Temperature dt Pressure Combustion Time
[%] [K] [kPa/s] [kPa] [s]
0,1 1698 185856 165,8 0,02237
0,5 1794 319240 174,3 0,01058
1 1817 59156 176,2 0,00796
3 1822 182334 176,6 0,00534

Table 1 results agrees with the results found in the previous plots. The presence of the H radical, from the H2 O
molecule increases the reaction speed, acting as a reaction catalyzer. Consequently the time to reach the maximum
temperature is reduced and higher temperature and pressures are expected.

The results found with the model develop ion this work are in accordance with the equilibrium condition calculated
in GASESQ V0.79b. Equivalent initial conditions were set in the equilibrium software, and the results obtained for the
XH2 O = 3% condition are presented in Fig.4.

Figure 4: Equilibrium condition calculated with GASEQ for XH2 O = 3%

4
2 Problem 6.13 [Turns, 2013] - Perfect Stirred Reactor
Develop a model to CO combustion stoichiometric air, according exercise 6.13 from [Turns, 2013], for the PSR presented
in Fig.5.

Figure 5: PSR (Perfect Stirred Reactor ), [Turns, 2013]

.

2.1 Introduction / Stoichiometry

The global reaction of CO burning with moisture stoichimetric air can be expressed by:
 
b
CO + 0, 5(O2 + 3, 76N2 + bH2 O) ⇒ CO2 + H2 O + 1, 88N2 (8)
2
λb
where b is the number of H2 O mols, defined by XH2 O = 2Nt ot , since the problem inform the H2 O percent. All species in
the inlet are informed and remains constant.

2.2 Chemical Reactions

The reaction rates adopted are the same developed in Eq.5,6 and 7. In the PSR (Perfect Stirred Reactor ), considering
steady-state condition, the conservation equation for the i species according to [Turns, 2013] is defined by:

ω̇i M Wi V + ṁ(Yi,in − Yi,out ) = 0 (9)

where M Wi is the molar mass of the mixture, V is the reactor volume and ṁ is the mass flow in kg/s. For the PSR
it is assumed that the concentrations are the same everywhere, so ω̇i = f ([Xi ]cv , T ) = f ([Xi ]out , T ). Three equations of
conservation were implemented: one for CO, other for O2 and one for CO2 .

5
2.3 Energy Equation
The energy equation for the PSR, neglecting kinetic and potential energies, is described by Eq.(10).
N N
!
X X
Q̇ = ṁ Yi,out hi (T ) − Yi,in hi (Tin ) (10)
i=1 i=1

RT
The enthalpy is defined by hi (T ) = h◦f,i + Tref
Cpi dT . The EES solver also allows to use thermophysical properties
directly from its database.

2.4 Results
In the PSR all interesting parameters need to be evaluated as function of the mass flow rate, or rather the residence
time: the time that a certain particle needs to passes through the control volume. The first parameter analyzed in Fig.6
is the temperature.

Figure 6: Temperature inside the PSR as function of the mass flow rate for different XH2 O
.

In the XH2 O = 3% case combustion is capable of sustain itself at higher mass flow rates. However as the md ot is
increased, the temperature tends to decrease. This behavior continue until the velocity is too high and the combustion is
extincted. At this point we find the minimum residence time until extinction. In the EES routine this point is observed
when the parametric table starts to register a non convergence situation. Figure 7(a), (b) and (c) show the mass fraction
as a function of mass flow rate for YCO , YO2 and YCO2 , respectively. As well as temperature, the mass fraction is affected
by the mass flow, since the reaction rates are reduced as the flow grows. In Fig.7(d) it is possible to observe the mass
fraction of the three species together.

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 Figure 7: Mass Fraction: a)CO, b)O2 , C)CO2 , d) Three species together
.

Another important variable in this kind of process is the residence time. Figure 8 brings the residence time as function
of the mass flow rate for the case XH2 O = 3%, confirming the expected trend.

7
 Figure 8: Residence time and Temperature as function of ṁ, for XH2 O = 3%
.

The most important parameters for a PRS are resumed in Table 2. As presented earlier, higher mass flow rates
implicates lower temperatures and rate of reactions, while higher inlet concentrations of H2 O causes the opposite effect.
All reported parameters in this table referrer to the actual value just before extinction.

Table 2: Important Parameters for different H2 O molar fractions

Molar Fraction XH2 O Mass Flow Rate ṁ Density Temperature Residence Time
[%] [kg/s] [kg/m3 ] [K] [s]
0,1 0,102 0,1963 1774 0,00100200
0,5 1,026 0,1843 1887 0,00009409
1 1,846 0,1762 1970 0,00004998
3 3,795 0,1725 1997 0,00002380

Just like in the Constant Volume Reactor, the combustion was simulated in the GASESQ for the PSR. Both approaches
(i.e; EES model and GASEQ) shows similar results. Differences can be explained by dissociation that is not considered
in the present work, and more over the simplifying hypothesis that were imposed in the EES model.

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References
[Law, 2006] Law, C. K. Combustion Physics. Cambridge University Press, Cambridge, 1 edition, 2006.

[Turns, 2013] Turns, S. R. Introdução à Combustão Conceitos e Aplicações. McGraw-Hill Book Co, Porto Alegre,
RS, 3 edition, 2013.

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A APPENDIX - Developed Model - Problem 6.12

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1: {MEC 126 - COMBUSTION

2: Exercise 6.12 (Turns,2013) - Constant Volume Reactor
3: Conrado Ermel 00136083
4: Date: 06/05/2018
5: }
6:
7: $Ifnot ParametricTable
8: time=0,0055 [s] "Time where the equations are evaluated"
9: X_H2O_0=0,03 "Moisture molecular fraction - Informed"
10: $Endif
11:
12: "000 - Input Data"
13: phi=0,25 "Equivalence ratio - Informed"
14:
15: T_0=1000 [K] "Initial Temperature"
16: P_0=101,325 [kPa] "Initial Pressure"
17: R_u=8,315
18:
19: "001 - Stoichiometry"
20: lambda=1/phi "Coefficient of excess of air"
21: N_tot_0= 1+ (lambda/2)*(4,76+b) "Sum of mol number in the reactants (Time=0)"
22: X_H2O_0=(lambda*b)/(2*N_tot_0) "This equation finds the (b) coefficient"
23: n_N2=1,88*lambda
24:
25: V_0=(N_tot_0*R_u*T_0)/P_0 "Here we determine the system's volume"
26:
27: "002 - Molar Fraction"
28: X_CO_0= 1/N_tot_0
29: X_O2_0= lambda/(2*N_tot_0)
30:
31: "003 - Molar Concentration"
32: H2O_0=X_H2O_0*(P_0/(R_u*T_0))
33: CO_0= X_CO_0*(P_0/(R_u*T_0))
34: O2_0= X_O2_0*(P_0/(R_u*T_0))
35: N2=n_N2/V_0
36: CO2_0=1e-15 "CO2 is seted to a small number, close to zero"
37:
38: "004 - Chemical Reactions"
39: {Temp=1700 [K]} "This value was used to reach convergence"
40: k_f=(2,24e12)*exp(-1,674e5 / (R_u*Temp)) "Foward Reaction Coefficient - (Dryer and Glassman, 1973)"
41: k_r=(5e8)*exp(-1,674e5 / (R_u*Temp)) "Backward Reaction Coefficient - (Dryer and Glassman, 1973)"
42:
43: H2O=H2O_0
44:
45: dCOdt = -(k_f *CO*(H2O^0,5) * (O2^0,25)) + k_r*(CO2)
"Rate of formation of CO according - (Dryer and Glassman, 1973)"
46: dO2dt = 0,5*(-(k_f *CO*(H2O^0,5) * (O2^0,25)) + k_r*(CO2)) "Rate of
formation of O2 according - (Dryer and Glassman, 1973)"
47: dCO2dt = -(-(k_f *CO*(H2O^0,5) * (O2^0,25)) + k_r*(CO2)) "Rate of
formation of CO2 according - (Dryer and Glassman, 1973)"
48:
49: CO= CO_0 + integral(dCOdt; t; 0; time;0,000001) "Here we
integrate the dCOdt to determine the CO concentration on t=time"
50: O2= O2_0 + integral(dO2dt; t; 0; time;0,000001) "Here we
integrate the dO2dt to determine the O2 concentration on t=time"
51: CO2= CO2_0 + integral(dCO2dt; t; 0; time;0,000001) "Here we
integrate the dCO2dt to determine the CO2 concentration on t=time"
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52:
53: SOMAREACOES=dCOdt + dO2dt + dCO2dt
54:
55:
56: "005 - Energy Conservation"
57:
58: "dTemp/dt = -sum[hi*wi] / sum[xi(Cpi-Ru)]" "General energy expression for a constant volume system - Eq. 6.20
(Turns, 2013)"
59: Cp_CO=cp(CO;T=2000)
60: Cp_O2=cp(O2;T=2000)
61: Cp_CO2=cp(CO2;T=2000)
62: Cp_H2O=cp(H2O;T=2000)
63: Cp_N2=cp(N2;T=2000)
64:
65: h_CO= enthalpy_formation(CO) + Cp_CO*(1700-T_0)
66: h_O2= enthalpy_formation(O2) + Cp_O2*(1700-T_0)
67: h_CO2= enthalpy_formation(CO2) + Cp_CO2*(1700-T_0)
68: h_H2O= enthalpy_formation(H2O) + Cp_H2O*(1700-T_0)
69: h_N2= enthalpy_formation(N2) + Cp_N2*(1700-T_0)
70:
71: AAA = (R_u*Temp*SOMAREACOES)-(h_CO*dCOdt +h_O2*dO2dt + h_CO2*dCO2dt) "From Eq. 6.20
(Turns, 2013)"
72: BBB = CO*(Cp_CO-R_u) + O2*(Cp_O2-R_u) + CO2*(Cp_CO2-R_u) + H2O*(Cp_H2O-R_u) + N2*(Cp_N2-R_u)
73: dTempdt = (AAA/BBB) "The dTempdt equation was separeted in two termes (e.g. AAA and
BBB) for better visualization"
74:
75: Temp_increment= integral(dTempdt; t; 0; time;0,0000001) "Here we
integrate the dTempdt to determine the Temperature on t=time"
76: Temp= T_0 + Temp_increment
77:
78:
79:
80: "006 - Adjust"
81:
82: Pressure = (CO+CO2+O2+H2O+N2)*R_u*Temp "Real instantaneous Pressure"
83: dPressuredt= R_u*(CO+CO2+O2+H2O+N2)*dTempdt
84:
85: "These parameters are calculated only for show in parametric table "
86: X_CO=P_CO/Pressure
87: X_CO2=P_CO2/Pressure
88: X_O2=P_O2/Pressure
89: X_H2O=n_H2O/N_tot
90:
91: P_CO= CO*R_u*Temp
92: P_CO2= CO2*R_u*Temp
93: P_O2= O2*R_u*Temp
94:
95: n_CO=P_CO*V_0
96: n_CO2=P_CO2*V_0
97: n_O2=P_O2*V_0
98:
99: n_H2O=(lambda*b)/2
100:
101: N_tot= n_CO + n_CO2 + n_O2 + n_H2O + n_N2
102:
103: SOMA_FRACAO_MOLAR = X_CO + X_CO2 + X_O2 + X_H2O + X_N2
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104: 1= X_CO + X_CO2 + X_O2 + X_H2O + X_N2

B APPENDIX - Developed Model - Problem 6.13

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1: {
2: MEC 126 - COMBUSTION
3: Exercise 6.13 (Turns,2013) - Perfect Stirred Reactor
4: Conrado Ermel (00136083)
5: }
6:
7:
8: {---------------------------------------------------------------------------------------------------------------------------------------------------------------------------
----------}
9: "000 - Input Data"
10:
11: P=101,325 "[kPa]"
12: R_u=8,314
13: T_in=298,15 "[K]"
14:
15: m=1 "CO power"
16: n=0,5 "H2O power"
17: k=0,25 "O2 power"
18: z=1 "CO2 power"
19: d=0,1 [m] "Volume of a spherical PSR"
20: V=(4/3)*pi*((d/2)^3) "Reactor Volume"
21:
22: $Ifnot ParametricTable
23: X_H2O_in=0,03 "Moisture molecular fraction - Informed"
24: m_dot=0,01 [kg/s] "Mass Flow Rate "
25: $Endif
26:
27:
28: {-------------------------------------------------------------------------------------------------------------------------------------------------------------------------
------------}
29: "001 - Stoichiometry (Entry conditions)"
30:
31: "Reaction = CO + a(O2 + 3,76N2 + bH2O) > CO2 + H2O + N2"
32: "mol number"
33: n_CO_in=1
34: n_O2_in=0,5
35: n_N2_in=1,88
36: n_H2O_in=b/2
37: N_tot_reac= n_CO_in + n_O2_in + n_N2_in + n_H2O_in
38:
39: "Molar Fraction"
40: X_CO_in=n_CO_in/N_tot_reac
41: X_O2_in=n_O2_in/N_tot_reac
42: X_N2_in=n_N2_in/N_tot_reac
43: X_H2O_in=n_H2O_in/N_tot_reac
44: sumXi= X_CO_in + X_O2_in + X_N2_in + X_H2O_in
45:
46: "Mass Fraction"
47: Y_CO_in=(n_CO_in*molarmass(CO))/M_mix_reac
48: Y_O2_in=(n_O2_in*molarmass(O2))/M_mix_reac
49: Y_N2_in=(n_N2_in*molarmass(N2))/M_mix_reac
50: Y_H2O_in=(n_H2O_in*molarmass(H2O))/M_mix_reac
51: Y_CO2_in=0
52: M_mix_reac=n_CO_in*molarmass(CO) + n_O2_in*molarmass(O2) + n_N2_in*molarmass(N2) + n_H2O_in*molarmass(H2O
)
53: sumYi= Y_CO_in + Y_O2_in + Y_N2_in + Y_H2O_in
54:
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55: "Molar weight of species"

56: MW_CO=28
57: MW_O2=32
58: MW_N2=28
59: MW_CO2=44
60: MW_H2O=18
61: MW_mix=1/((Y_CO_in/MW_CO)+(Y_O2_in/MW_O2)+(Y_N2_in/MW_N2)+(Y_CO2_in/MW_CO2)+(Y_H2O_in/MW_H2O))
62:
63:
64: {------------------------------------------------------------------------------------------------------------------------------------------------------------------------
-------------}
65: "002 - Chemical Reactions"
66:
67: k_f=(2,24e12)*exp(-1,674e5 / (R_u*T)) "Foward Reaction Coefficient - (Dryer and Glassman, 1973)"
68: k_r=(5e8)*exp(-1,674e5 / (R_u*T)) "Backward Reaction Coefficient - (Dryer and Glassman, 1973)"
69:
70: "Reaction Rates [kmol/m3s]"
71: omega_dot_CO= -k_f*(((P/(R_u*T))*MW_mix)^(m+n+k))*((Y_CO/MW_CO)^m)*((Y_H2O_in/MW_H2O)^n)*((Y_O2/MW_O2)
^k) + k_r*((((P/(R_u*T))*MW_mix)^z)*(Y_CO2/MW_CO2)^z)
72: omega_dot_O2=omega_dot_CO*(0,5)
73: omega_dot_CO2=omega_dot_CO*(-1)
74:
75: "Mass Balance"
76: (omega_dot_CO*MW_CO*V)+(m_dot*(Y_CO_in-Y_CO))=0 "Eq. 6.31 -
(Turns, 2013)"
77: (omega_dot_O2*MW_O2*V)+(m_dot*(Y_O2_in-Y_O2))=0 "Eq. 6.31 -
(Turns, 2013)"
78: (omega_dot_CO2*MW_CO2*V)+(m_dot*(Y_CO2_in-Y_CO2))=0 "Eq. 6.31 -
(Turns, 2013)"
79:
80: Y_N2 = Y_N2_in "Mass fraction of N2 is conserved"
81: Y_CO+Y_O2+Y_N2+Y_CO2+Y_H2O=1
82:
83:
84: {-------------------------------------------------------------------------------------------------------------------------------------------------------------------------
------------}
85: "004 - Energy Equation"
86:
87: "Enthalpy Definition"
88: {There are two ways to determine the enthalpies:
89: 1) Alternative 01= Use the enthapy as function of temperature.
90: 2) Alternative 02= Use Eq. 6.36 (Turns, 2013) where hi=h_formation_i + Cp_i*(T - T_ref). However in EES
there is an ERROR, even if the unit system is set to [kJ/kg] the enthalpy of formation must be divided by the molar mass of the
species.}
91:
92: "Enthalpy definition: Alternative 01"
93: h_CO_in=enthalpy(CO;T=T_in)
94: h_O2_in=enthalpy(O2;T=T_in)
95: h_N2_in=enthalpy(N2;T=T_in)
96: h_CO2_in=enthalpy(CO2;T=T_in)
97: h_H2O_in=enthalpy(H2O;T=T_in)
98:
99: h_CO=enthalpy(CO;T=T)
100: h_O2=enthalpy(O2;T=T)
101: h_N2=enthalpy(N2;T=T)
102: h_CO2=enthalpy(CO2;T=T)
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103: h_H2O=enthalpy(H2O;T=T)
104:
105: "Enthalpy definition: Alternative 02"
106: "Constant Cp, different for each species"
107: {Cp_CO=cp(CO;T=2000)
108: Cp_O2=cp(O2;T=2000)
109: Cp_CO2=cp(CO2;T=2000)
110: Cp_H2O=cp(H2O;T=2000)
111: Cp_N2=cp(N2;T=2000)
112:
113: "Enthalpy in the inlet"
114: h_CO_in=enthalpy_formation(CO)/molarmass(CO)
115: h_O2_in= enthalpy_formation(O2)/molarmass(O2)
116: h_CO2_in= enthalpy_formation(CO2)/molarmass(CO2)
117: h_H2O_in= enthalpy_formation(H2O)/molarmass(H2O)
118: h_N2_in= enthalpy_formation(N2)/molarmass(N2)
119:
120: "Enthalpy in the Outlet"
121: h_CO= h_CO_in + Cp_CO*(T - T_in)
122: h_O2= h_O2_in + Cp_O2*(T - T_in)
123: h_CO2= h_CO2_in + Cp_CO2*(T - T_in)
124: h_H2O= h_H2O_in + Cp_H2O*(T - T_in)
125: h_N2= h_N2_in + Cp_N2*(T - T_in)}
126:
127:
128: "Energy balance considering the heating loss"
129: Q_dot = 0 "For a adiabatic reactor Q_dot=0"
130: Q_dot = m_dot*(BBB-AAA)
131:
132: AAA=((Y_CO_in*h_CO_in)+(Y_O2_in*h_O2_in)+(Y_N2_in*h_N2_in)+(Y_CO2_in*h_CO2_in)+(Y_H2O_in*h_H2O_in))
133: BBB=((Y_CO*h_CO)+(Y_O2*h_O2)+(Y_N2*h_N2)+(Y_CO2*h_CO2)+(Y_H2O*h_H2O))
134:
135: {T=2000} "Temperature used when the energy equation is turned off"
136:
137:
138: {------------------------------------------------------------------------------------------------------------------------------------------------------------------------
-------------}
139: "005 - Extinction Condition"
140:
141: rho=((P/(R_u*T))*MW_mix) "Density in [kg/m^3]"
142: t_r=(rho*V)/m_dot "Residence time in [s]"
143: {$ST$OFF}