Petersen matrices

Modell structures
Systematic simplification of the Anaerobic Digestion Model No. 1 (ADM1) –
Model development and stoichiometric analysis
Submitted to Bioresource Technology

Sören Weinrich a, and Michael Nelles a,b

a DBFZ Deutsches Biomasseforschungszentrum gemeinnützige GmbH
Biochemical Conversion Department, Torgauer Straße 116, 04347 Leipzig, Germany
b University of Rostock, Faculty of Agricultural and Environmental Sciences
Chair of Waste and Resource Management, Justus-von-Liebieg-Weg 6, 18059, Germany
 Corresponding author: soeren.weinrich@dbfz.de

List of Tables
1.1 Model structure of the original COD-based ADM1 . . . . . . . . . . . . . . . . . . . . . 4
1.2 Model structure of the mass-based ADM1 (variable stoichiometric yield coefficients) . . 7
1.3 Model structure of the mass-based ADM1 (fixed stoichiometric yield coefficients) . . . . 11
1.4 Model structure of the mass-based ADM1-R1 . . . . . . . . . . . . . . . . . . . . . . . . 14
1.5 Model structure of the mass-based ADM1-R2 . . . . . . . . . . . . . . . . . . . . . . . . 17
1.6 Model structure of the mass-based ADM1-R3 . . . . . . . . . . . . . . . . . . . . . . . . 19
1.7 Model structure of the mass-based ADM1-R4 . . . . . . . . . . . . . . . . . . . . . . . . 20
1.8 Balancing equations and solution of a simplified reaction model . . . . . . . . . . . . . 21

1
Model structures - Petersen matrices 2

Symbols

a|b|c Universal constants and parameters

C Carbon content [mol C g-1 COD]
COD Chemical oxygen demand
D Dilution rate [d-1 ]
f Yield coefficient [g g-1 ] | [g COD g-1 COD]
HRT Hydraulic retention time [d]
I Inhibition function [-]
k First-order reaction constant [d-1 ]
Ka Dissociation constant (acid) [mol L-1 ]
kAB Kinetic dissociation rate (acid/base) [L mol-1 d-1 ]
KH Henry’s law constant [mol L-1 bar-1 ]
KI Inhibition constant [g L-1 ] | [g COD L-1 ] | [mol L-1 ]
kLa Volumetric mass transfer coefficient [d-1 ]
km Maximum uptake rate (Monod) [g COD g-1 COD d-1 ]
kp Pipe friction coefficient [L bar-1 d-1 ]
KS Half-saturation constant (Monod) [g L-1 ] | [g COD L-1 ] | [mol L-1 ]
Kw Ionic product (water) [mol L-1 ]
N Nitrogen content [mol N g-1 COD]
p Pressure [bar]
pKa Negative logarithmic dissociation constant [-]
pHLL | pHUL Lower and upper pH limit [-]
q Volume flow at standard conditions (293 K and 1.01325 bar) [L d-1 ]
R Ideal gas constant [bar L mol-1 K-1 ]
S Soluble or gaseous component (state variable) [g L-1 ] | [g COD L-1 ] | [mol L-1 ]
T Temperature [K]
V Volume [L]
v Stoichiometric biogas or methane potential [L kg-1 ]
X Particulate component (state variable) [g L-1 ] | [g COD L-1 ] | [mol L-1 ]
Y Biomass yield coefficient [g g-1 ] | [g COD g-1 COD]
—
μm Maximum growth rate (Monod) [d-1 ]
ν Stoichiometric coefficient [-] | [g COD L-1 ]
ρ Process rate | Reaction rate [g L-1 d-1 ] | [g COD L-1 d-1 ] | [mol L-1 d-1 ]
ρT Transfer rate (phase transition) [g L-1 d-1 ] | [g COD L-1 d-1 ] | [mol L-1 d-1 ]

Weinrich, S.; Nelles, M. (2021): Systematic simplification of the Anaerobic Digestion Model No. 1 (ADM1) – Model
development and stoichiometric analysis. Submitted to Bioresource Technology.
Model structures - Petersen matrices 3

Indices

aa Amino acids | acido- and acetogenesis

ac Acetic acid
an- Anions
atm Atmosphere
bac Microorganisms
bu Butyric acid
c4 Valeric and butyric acid
cat+ Cations
ch Carbohydrates
ch4 Methane
co2 Carbon dioxide
dec Decay
dis Disintegration
fa Long-chain fatty acids
gas Gas phase
h2 Hydrogen
hyd Hydrolysis
I Inerts
IC Inorganic carbon
IN Inorganic nitrogen
li Lipids
liq Liquid phase | solid-liquid phase
pr Proteins
pro Propionic acid
sI Soluble inerts
su Sugars
va Valeric acid
X Microorganisms
xc Particulate composites
xI Particulate inerts

Weinrich, S.; Nelles, M. (2021): Systematic simplification of the Anaerobic Digestion Model No. 1 (ADM1) – Model
development and stoichiometric analysis. Submitted to Bioresource Technology.
development and stoichiometric analysis. Submitted to Bioresource Technology.
Weinrich, S.; Nelles, M. (2021): Systematic simplification of the Anaerobic Digestion Model No. 1 (ADM1) – Model

Model structures - Petersen matrices

Table 1.1a: Model structure of the original COD-based ADM1 [1]
Component i → 1 2 3 4 5 6 7 8 9 10 11
j Process ↓ Ssu Saa Sfa Sva Sbu Spro Sac Sh2 Sch4 SIC Process rate ρj
SIN

1 Disintegration Xc - Ci νi,1 Nxc -fpr,xc Naa kdis Xc
.....................................................................................................................................................................................................
2 Hydrolysis Xch 1 Cch -Csu kch Xch

3 Hydrolysis Xpr 1 Cpr -Caa kpr Xpr


4 Hydrolysis Xli 1-ffa,li ffa,li - Ci νi,4 kli Xli
......................................................................................................................................................................................................
 Ssu
5 Acidogenesis Ssu -1 (1-Ysu ) fbu,su (1-Ysu ) fpro,su (1-Ysu ) fac,su (1-Ysu ) fh2,su - Ci νi,5 -Ysu Nbac km,su Xsu Isu
KS,su + Ssu
 Saa
6 Acidogenesis Saa -1 (1-Yaa ) fva,aa (1-Yaa ) fbu,aa (1-Yaa ) fpro,aa (1-Yaa ) fac,aa (1-Yaa ) fh2,aa - Ci νi,6 Naa -Yaa Nbac km,aa Xaa Iaa
KS,aa + Saa
 Sfa
7 Acidogenesis Sfa -1 (1-Yfa ) 0, 7 (1-Yfa ) 0, 3 - Ci νi,7 -Yfa Nbac km,fa Xfa Ifa
KS,fa + Sfa
......................................................................................................................................................................................................
 Sva Xc4 Sva
8 Acetogenesis Sva -1 (1-Yc4 ) 0, 54 (1-Yc4 ) 0, 31 (1-Yc4 ) 0, 15 - Ci νi,8 -Yc4 Nbac km,c4 Ic4
KS,c4 + Sva Sva + Sbu
 Sbu Xc4 Sbu
9 Acetogenesis Sbu -1 (1-Yc4 ) 0, 8 (1-Yc4 ) 0, 2 - Ci νi,9 -Yc4 Nbac km,c4 Ic4
KS,c4 + Sbu Sbu + Sva
 Spro
10 Acetogenesis Spro -1 (1-Ypro ) 0, 57 (1-Ypro ) 0, 43 - Ci νi,10 -Ypro Nbac km,pro Xpro Ipro
KS,pro + Spro
......................................................................................................................................................................................................
 Sac
11 Methanogenesis Sac -1 1-Yac - Ci νi,11 -Yac Nbac km,ac Xac Iac
KS,ac + Sac
 Sh2
12 Methanogenesis Sh2 -1 1-Yh2 - Ci νi,12 -Yh2 Nbac km,h2 Xh2 Ih2
KS,h2 + Sh2
......................................................................................................................................................................................................
13 Decay Xsu Cbac -Cxc Nbac -Nxc kdec Xsu

14 Decay Xaa Cbac -Cxc Nbac -Nxc kdec Xaa

15 Decay Xfa Cbac -Cxc Nbac -Nxc kdec Xfa

16 Decay Xc4 Cbac -Cxc Nbac -Nxc kdec Xc4

17 Decay Xpro Cbac -Cxc Nbac -Nxc kdec Xpro

18 Decay Xac Cbac -Cxc Nbac -Nxc kdec Xac

19 Decay Xh2 Cbac -Cxc Nbac -Nxc kdec Xh2

4
development and stoichiometric analysis. Submitted to Bioresource Technology.
Weinrich, S.; Nelles, M. (2021): Systematic simplification of the Anaerobic Digestion Model No. 1 (ADM1) – Model

Model structures - Petersen matrices

Table 1.1b: Model structure of the original COD-based ADM1 [1]
Component i → 12 13 14 15 16 17 18 19 20 21 22 23 24
j Process↓ SI Xc Xch Xpr Xli Xsu Xaa Xfa Xc4 Xpro Xac Xh2 XI Process rate ρj

1 Disintegration fsI,xc -1 fch,xc fpr,xc fli,xc fxI,xc kdis · Xc

.....................................................................................................................................................................................................
2 Hydrolysis Xch -1 kch Xch

3 Hydrolysis Xpr -1 kpr Xpr

4 Hydrolysis Xli -1 kli Xli

......................................................................................................................................................................................................
Ssu
5 Acidogenesis Ssu Ysu km,su Xsu Isu
KS,su + Ssu
Saa
6 Acidogenesis Saa Yaa km,aa Xaa Iaa
KS,aa + Saa
Sfa
7 Acidogenesis Sfa Yfa km,fa Xfa Ifa
KS,fa + Sfa
......................................................................................................................................................................................................
Sva Xc4 Sva
8 Acetogenesis Sva Yc4 km,c4 Ic4
KS,c4 + Sva Sva + Sbu
Sbu Xc4 Sbu
9 Acetogenesis Sbu Yc4 km,c4 Ic4
KS,c4 + Sbu Sbu + Sva
Spro
10 Acetogenesis Spro Ypro km,pro Xpro Ipro
KS,pro + Spro
......................................................................................................................................................................................................
Sac
11 Methanogenesis Sac Yac km,ac Xac Iac
KS,ac + Sac
Sh2
12 Methanogenesis Sh2 Yh2 km,h2 Xh2 Ih2
KS,h2 + Sh2
......................................................................................................................................................................................................
13 Decay Xsu 1 -1 kdec Xsu

14 Decay Xaa 1 -1 kdec Xaa

15 Decay Xfa 1 -1 kdec Xfa

16 Decay Xc4 1 -1 kdec Xc4

17 Decay Xpro 1 -1 kdec Xpro

18 Decay Xac 1 -1 kdec Xac

19 Decay Xh2 1 -1 kdec Xh2

5
development and stoichiometric analysis. Submitted to Bioresource Technology.
Weinrich, S.; Nelles, M. (2021): Systematic simplification of the Anaerobic Digestion Model No. 1 (ADM1) – Model

Model structures - Petersen matrices

Table 1.1c: Model structure of the original COD-based ADM1 [1]
Component i → 8 9 10 ... 25 26 27 28 29 30 31 32 33 34 35
j Process↓ Sh2 Sch4 SIC San- Scat+ Sva- Sbu- Spro- Sac- Shco3- Snh3 Sgas,h2 Sgas,ch4 Sgas,co2 Process rate ρj

20 Dissociation Sva -1 kAB,va (Sva- (Ka,va + SH+ ) − Ka,va Sva )

21 Dissociation Sbu -1 kAB,bu (Sbu- (Ka,bu + SH+ ) − Ka,bu Sbu )

22 Dissociation Spro -1 kAB,pro (Spro- (Ka,pro + SH+ ) − Ka,pro Spro )

23 Dissociation Sac -1 kAB,ac (Sac- (Ka,ac + SH+ ) − Ka,ac Sac )

24 Dissociation SIC -1 kAB,co2 (Shco3- (Ka,co2 + SH+ ) − Ka,co2 SIC )

25 Dissociation SIN -1 kAB,IN (Snh3 (Ka,IN + SH+ ) − Ka,IN SIN )

......................................................................................................................................................................................................
Vliq
26 Phase transition Sh2 -1 Vgas kLa (Sh2 − 16 KH,h2 ph2 )
Vliq
27 Phase transition Sch4 -1 Vgas kLa (Sch4 − 64 KH,ch4 pch4 )
Vliq
28 Phase transition Sco2 -1 Vgas
kLa (Sco2 − KH,co2 pco2 )

Inhibition Algebraic equations

Isu = Iaa = IpH,aa IIN,lim Ifa = IpH,aa IIN,lim Ih2,fa Ic4 = IpH,aa IIN,lim Ih2,c4 Snh4+ = SIN − Snh3 Sco2 = SIC − Shco3-
.....................................................................................
Ipro = IpH,aa IIN,lim Ih2,pro Iac = IpH,ac IIN,lim Inh3 Ih2 = IpH,h2 IIN,lim Spro-
S - S - S -
......................................................................................................... φ = Scat+ + Snh4+ − Shco3- − ac + − bu − va − San-
64 112 160 208
SIN KI,h2,fa KI,h2,c4
IIN,lim =
SIN + KS,IN
Ih2,fa =
KI,h2,fa + Sh2
Ih2,c4 =
KI,h2,c4 + Sh2 φ 1 2
SH+ = − + φ + 4 Kw pH = −log10 (SH+ )
2 2
KI,h2,pro KI,nh3 .....................................................................................
Ih2,pro = Inh3 =
KI,h2,pro + Sh2 KI,nh3 + Snh3 RT
pch4 = Sgas,ch4 64 pco2 = Sgas,co2 R T
.........................................................................................................
Kn aa
pH,aa 3 pHUL,aa + pHLL,aa ph2 = Sgas,h2 R16T pgas = pch4 + pco2 + ph2 + ph2o
IpH,aa = naa = −
KpH,aa + Sn
naa aa
H+
pHUL,aa − pHLL,aa KpH,aa = 10 2
pgas
qgas = kp (pgas − patm ) patm
Knac
pH,ac 3 pHUL,ac + pHLL,ac
IpH,ac = nac = −
Knac nac
pH,ac + SH+ pHUL,ac − pHLL,ac KpH,ac = 10 2
nh2
KpH,h2 3 pHUL,h2 + pHLL,h2
IpH,h2 = nh2 = −
nh2 n
KpH,aa + SHh2
+ pHUL,h2 − pHLL,h2 KpH,h2 = 10 2

6
development and stoichiometric analysis. Submitted to Bioresource Technology.
Weinrich, S.; Nelles, M. (2021): Systematic simplification of the Anaerobic Digestion Model No. 1 (ADM1) – Model

Model structures - Petersen matrices

Table 1.2a: Model structure of the mass-based ADM1 (variable stoichiometric yield coefficients)
Component i → 1 2 3 4 5 6 7
j Process↓ Ssu Saa Sfa Sva Sbu Spro Sac Process rate ρj

1 Hydrolysis Xch 1.111 kch Xch

2 Hydrolysis Xpr 1 kpr Xpr

3 Hydrolysis Xli 0.1348 0.9511 kli Xli

......................................................................................................................................................................................................
1 0.0763 0.1903 0.4100 Ssu
4 Acidogenesis Ssu − − 0.1013 − 0.2526 − 0.5442 μm,su Xsu Isu
Ysu Ysu Ysu Ysu KS,su + Ssu

1 0.1726 0.2189 0.0505 0.5737 Saa

5 Acidogenesis Saa − − 0.1597 − 0.2025 − 0.0468 − 0.5398 μm,aa Xaa Iaa
Yaa Yaa Yaa Yaa Yaa KS,aa + Saa

1 1.8852 Sfa
6 Acidogenesis Sfa − − 0.9291 μm,fa Xfa Ifa
Yfa Yfa KS,fa + Sfa
......................................................................................................................................................................................................
1 0.7274 0.5924 Sva Xva Sva
7 Acetogenesis Sva − − 0.5052 − 0.4114 μm,va Iva
Yva Yva Yva KS,va + Sva Sva + Sbu

1 1.3632 Sbu Xbu Sbu

8 Acetogenesis Sbu − − 1.0618 μm,bu Ibu
Ybu Ybu KS,bu + Sbu Sbu + Sva

1 0.8086 Spro
9 Acetogenesis Spro − − 0.7565 μm,pro Xpro Ipro
Ypro Ypro KS,pro + Spro
......................................................................................................................................................................................................
1 Sac
10 Methanogenesis Sac − μm,ac Xac Iac
Yac KS,ac + Sac
Sh2
11 Methanogenesis Sh2 μm,h2 Xh2 Ih2
KS,h2 + Sh2
......................................................................................................................................................................................................
12 Decay Xsu kdec Xsu

13 Decay Xaa kdec Xaa

14 Decay Xfa kdec Xfa

15 Decay Xva kdec Xva

16 Decay Xbu kdec Xbu

17 Decay Xpro kdec Xpro

18 Decay Xac kdec Xac

19 Decay Xh2 kdec Xh2

7
development and stoichiometric analysis. Submitted to Bioresource Technology.
Weinrich, S.; Nelles, M. (2021): Systematic simplification of the Anaerobic Digestion Model No. 1 (ADM1) – Model

Model structures - Petersen matrices

Table 1.2b: Model structure of the mass-based ADM1 (variable stoichiometric yield coefficients)
Component i → 8 9 10 11 12
j Process↓ Sh2 Sch4 SIC SIN Sh2o Process rate ρj

1 Hydrolysis Xch kch Xch

2 Hydrolysis Xpr kpr Xpr

3 Hydrolysis Xli -0.0293 kli Xli

......................................................................................................................................................................................................
0.0255 0.3731 0.0753 Ssu
4 Acidogenesis Ssu − 0.0339 − 0.4977 -0.1506 − + 0.5777 μm,su Xsu Isu
Ysu Ysu Ysu KS,su + Ssu

0.0116 0.2739 0.1949 0.4962 Saa

5 Acidogenesis Saa − 0.0107 − 0.3350 − 0.1506 − + 0.4362 μm,aa Xaa Iaa
Yaa Yaa Yaa Yaa KS,aa + Saa

0.1085 0.0172 0.9766 Sfa

6 Acidogenesis Sfa − 0.0535 − − 0.5836 -0.1506 − + 0.7167 μm,fa Xfa Ifa
Yfa Yfa Yfa KS,fa + Sfa
......................................................................................................................................................................................................
0.0385 0.0102 0.3481 Sva Xva Sva
7 Acetogenesis Sva − 0.0267 − − 0.4419 -0.1506 − + 0.5358 μm,va Iva
Yva Yva Yva KS,va + Sva Sva + Sbu

0.0458 0.4089 Sbu Xbu Sbu

8 Acetogenesis Sbu − 0.0356 -0.3891 -0.1506 − + 0.6371 μm,bu Ibu
Ybu Ybu KS,bu + Sbu Sbu + Sva

0.0819 0.5971 0.4876 Spro

9 Acetogenesis Spro − 0.0766 − 0.8365 -0.1506 − + 0.8202 μm,pro Xpro Ipro
Ypro Ypro Ypro KS,pro + Spro
......................................................................................................................................................................................................
0.2671 0.7329 Sac
10 Methanogenesis Sac − 0.3546 − 0.9727 -0.1506 0.4778 μm,ac Xac Iac
Yac Yac KS,ac + Sac

1 1.9895 5.4579 4.4683 Sh2

11 Methanogenesis Sh2 − − 0.3546 − − 0.9727 -0.1506 + 0.4778 μm,h2 Xh2 Ih2
Yh2 Yh2 Yh2 Yh2 KS,h2 + Sh2
......................................................................................................................................................................................................
12 Decay Xsu kdec Xsu

13 Decay Xaa kdec Xaa

14 Decay Xfa kdec Xfa

15 Decay Xva kdec Xva

16 Decay Xbu kdec Xbu

17 Decay Xpro kdec Xpro

18 Decay Xac kdec Xac

19 Decay Xh2 kdec Xh2

8
development and stoichiometric analysis. Submitted to Bioresource Technology.
Weinrich, S.; Nelles, M. (2021): Systematic simplification of the Anaerobic Digestion Model No. 1 (ADM1) – Model

Model structures - Petersen matrices

Table 1.2c: Model structure of the mass-based ADM1 (variable stoichiometric yield coefficients)
Component i → 13 14 15 16 17 18 19 20 21 22 23
j Process↓ Xch Xpr Xli Xsu Xaa Xfa Xva Xbu Xpro Xac Xh2 Process rate ρj

1 Hydrolysis Xch -1 kch Xch

2 Hydrolysis Xpr -1 kpr Xpr

3 Hydrolysis Xli -1 kli Xli

......................................................................................................................................................................................................
Ssu
4 Acidogenesis Ssu 1 μm,su Xsu Isu
KS,su + Ssu
Saa
5 Acidogenesis Saa 1 μm,aa Xaa Iaa
KS,aa + Saa
Sfa
6 Acidogenesis Sfa 1 μm,fa Xfa Ifa
KS,fa + Sfa
......................................................................................................................................................................................................
Sva Xva Sva
7 Acetogenesis Sva 1 μm,va Iva
KS,va + Sva Sva + Sbu
Sbu Xbu Sbu
8 Acetogenesis Sbu 1 μm,bu Ibu
KS,bu + Sbu Sbu + Sva
Spro
9 Acetogenesis Spro 1 μm,pro Xpro Ipro
KS,pro + Spro
......................................................................................................................................................................................................
Sac
10 Methanogenesis Sac 1 μm,ac Xac Iac
KS,ac + Sac
Sh2
11 Methanogenesis Sh2 1 μm,h2 Xh2 Ih2
KS,h2 + Sh2
......................................................................................................................................................................................................
12 Decay Xsu 0.18 0.77 0.05 -1 kdec Xsu

13 Decay Xaa 0.18 0.77 0.05 -1 kdec Xaa

14 Decay Xfa 0.18 0.77 0.05 -1 kdec Xfa

15 Decay Xva 0.18 0.77 0.05 -1 kdec Xva

16 Decay Xbu 0.18 0.77 0.05 -1 kdec Xbu

17 Decay Xpro 0.18 0.77 0.05 -1 kdec Xpro

18 Decay Xac 0.18 0.77 0.05 -1 kdec Xac

19 Decay Xh2 0.18 0.77 0.05 -1 kdec Xh2

9
development and stoichiometric analysis. Submitted to Bioresource Technology.
Weinrich, S.; Nelles, M. (2021): Systematic simplification of the Anaerobic Digestion Model No. 1 (ADM1) – Model

Model structures - Petersen matrices

Table 1.2d: Model structure of the mass-based ADM1 (variable stoichiometric yield coefficients)
Component i → 8 9 10 ... 24 25 26 27 28 29 30 31 32 33 34
j Process↓ Sh2 Sch4 SIC San- Scat+ Sva- Sbu- Spro- Sac- Shco3- Snh3 Sgas,h2 Sgas,ch4 Sgas,co2 Process rate ρj

20 Dissociation Sva -1 kAB,va (Sva- (Ka,va + SH+ ) − Ka,va Sva )

21 Dissociation Sbu -1 kAB,bu (Sbu- (Ka,bu + SH+ ) − Ka,bu Sbu )

22 Dissociation Spro -1 kAB,pro (Spro- (Ka,pro + SH+ ) − Ka,pro Spro )

23 Dissociation Sac -1 kAB,ac (Sac- (Ka,ac + SH+ ) − Ka,ac Sac )

24 Dissociation SIC -1 kAB,co2 (Shco3- (Ka,co2 + SH+ ) − Ka,co2 SIC )

25 Dissociation SIN -1 kAB,IN (Snh3 (Ka,IN + SH+ ) − Ka,IN SIN )

......................................................................................................................................................................................................
Vliq
26 Phase transition Sh2 -1 Vgas kLa (Sh2 − 2 KH,h2 ph2 )
Vliq
27 Phase transition Sch4 -1 Vgas kLa (Sch4 − 16 KH,ch4 pch4 )
Vliq
28 Phase transition Sco2 -1 Vgas
kLa (Sco2 − 44 KH,co2 pco2 )

Inhibition Algebraic equations

Isu = Iaa = IpH,aa IIN,lim Ifa = IpH,aa IIN,lim Ih2,fa Iva = Ibu = IpH,aa IIN,lim Ih2,c4 Snh4+ = SIN − Snh3 Sco2 = SIC − Shco3-
....................................................................................
Ipro = IpH,aa IIN,lim Ih2,pro Iac = IpH,ac IIN,lim Inh3 Ih2 = IpH,h2 IIN,lim Spro-
S + S - S - S - S -
......................................................................................................... φ = Scat+ + nh4 − hco3 − ac + − bu − va − San-
17 44 60 74 88 102
SIN KI,h2,fa KI,h2,c4
IIN,lim =
SIN + KS,IN
Ih2,fa =
KI,h2,fa + Sh2
Ih2,c4 =
KI,h2,c4 + Sh2 φ 1 2
SH+ = − + φ + 4 Kw pH = −log10 (SH+ )
2 2
KI,h2,pro KI,nh3 ....................................................................................
Ih2,pro = Inh3 =
KI,h2,pro + Sh2 KI,nh3 + Snh3 RT
pch4 = Sgas,ch4 16 pco2 = Sgas,co2 RT
......................................................................................................... 44

Kn aa
pH,aa 3 pHUL,aa + pHLL,aa ph2 = Sgas,h2 RT
2
pgas = pch4 + pco2 + ph2 + ph2o
IpH,aa = naa = −
KpH,aa + Sn
naa aa
H+
pHUL,aa − pHLL,aa KpH,aa = 10 2
pgas
qgas = kp (pgas − patm ) patm
Kn ac
pH,ac 3 pHUL,ac + pHLL,ac
IpH,ac = nac = −
Knac nac
pH,ac + SH+ pHUL,ac − pHLL,ac KpH,ac = 10 2
nh2
KpH,h2 3 pHUL,h2 + pHLL,h2
IpH,h2 = nh2 = −
nh2 n
KpH,aa + SHh2
+ pHUL,h2 − pHLL,h2 KpH,h2 = 10 2

10
development and stoichiometric analysis. Submitted to Bioresource Technology.
Weinrich, S.; Nelles, M. (2021): Systematic simplification of the Anaerobic Digestion Model No. 1 (ADM1) – Model

Model structures - Petersen matrices

Table 1.3a: Model structure of the mass-based ADM1 (fixed stoichiometric yield coefficients)
Component i → 1 2 3 4 5 6 7 8 9 10 11 12
j Process↓ Ssu Saa Sfa Sva Sbu Spro Sac Sh2 Sch4 SIC SIN Sh2o Process rate ρj

1 Hydrolysis Xch 1.111 -0.1111 kch Xch

2 Hydrolysis Xpr 1 kpr Xpr

3 Hydrolysis Xli 0.1348 0.9511 -0.0293 -0.0566 kli Xli

......................................................................................................................................................................................................
Ssu
4 Acidogenesis Ssu -13.2724 0.9113 2.2734 4.8975 0.3047 4.4571 -0.1506 -0.4211 μm,su Xsu Isu
KS,su + Ssu
Saa
5 Acidogenesis Saa -11.5665 1.8371 2.3289 0.5380 6.1053 0.1230 2.8335 2.1033 -5.3026 μm,aa Xaa Iaa
KS,aa + Saa
Sfa
6 Acidogenesis Sfa -8.2136 14.5554 0.8376 -0.7246 -0.1506 -7.3043 μm,fa Xfa Ifa
KS,fa + Sfa
......................................................................................................................................................................................................
Sva Xva Sva
7 Acetogenesis Sva -11.5757 7.9149 6.4459 0.4188 -0.5594 -0.1506 -3.4940 μm,va Iva
KS,va + Sva Sva + Sbu
Sbu Xbu Sbu
8 Acetogenesis Sbu -12.9817 16.6347 0.5584 -0.3891 -0.1506 -4.6718 μm,bu Ibu
KS,bu + Sbu Sbu + Sva
Spro
9 Acetogenesis Spro -23.3892 18.1566 1.8392 13.1283 -0.1506 -10.5843 μm,pro Xpro Ipro
KS,pro + Spro
......................................................................................................................................................................................................
Sac
10 Methanogenesis Sac -26.5447 6.7367 18.4808 -0.1506 0.4778 μm,ac Xac Iac
KS,ac + Sac
Sh2
11 Methanogenesis Sh2 -2.9703 5.5548 -17.1839 -0.1506 13.7499 μm,h2 Xh2 Ih2
KS,h2 + Sh2
......................................................................................................................................................................................................
12 Decay Xsu kdec Xsu

13 Decay Xaa kdec Xaa

14 Decay Xfa kdec Xfa

15 Decay Xva kdec Xva

16 Decay Xbu kdec Xbu

17 Decay Xpro kdec Xpro

18 Decay Xac kdec Xac

19 Decay Xh2 kdec Xh2

11
development and stoichiometric analysis. Submitted to Bioresource Technology.
Weinrich, S.; Nelles, M. (2021): Systematic simplification of the Anaerobic Digestion Model No. 1 (ADM1) – Model

Model structures - Petersen matrices

Table 1.3b: Model structure of the mass-based ADM1 (fixed stoichiometric yield coefficients)
Component i → 13 14 15 16 17 18 19 20 21 22 23
j Process↓ Xch Xpr Xli Xsu Xaa Xfa Xva Xbu Xpro Xac Xh2 Process rate ρj

1 Hydrolysis Xch -1 kch Xch

2 Hydrolysis Xpr -1 kpr Xpr

3 Hydrolysis Xli -1 kli Xli

......................................................................................................................................................................................................
Ssu
4 Acidogenesis Ssu 1 μm,su Xsu Isu
KS,su + Ssu
Saa
5 Acidogenesis Saa 1 μm,aa Xaa Iaa
KS,aa + Saa
Sfa
6 Acidogenesis Sfa 1 μm,fa Xfa Ifa
KS,fa + Sfa
......................................................................................................................................................................................................
Sva Xva Sva
7 Acetogenesis Sva 1 μm,va Iva
KS,va + Sva Sva + Sbu
Sbu Xbu Sbu
8 Acetogenesis Sbu 1 μm,bu Ibu
KS,bu + Sbu Sbu + Sva
Spro
9 Acetogenesis Spro 1 μm,pro Xpro Ipro
KS,pro + Spro
......................................................................................................................................................................................................
Sac
10 Methanogenesis Sac 1 μm,ac Xac Iac
KS,ac + Sac
Sh2
11 Methanogenesis Sh2 1 μm,h2 Xh2 Ih2
KS,h2 + Sh2
......................................................................................................................................................................................................
12 Decay Xsu 0.18 0.77 0.05 -1 kdec Xsu

13 Decay Xaa 0.18 0.77 0.05 -1 kdec Xaa

14 Decay Xfa 0.18 0.77 0.05 -1 kdec Xfa

15 Decay Xva 0.18 0.77 0.05 -1 kdec Xva

16 Decay Xbu 0.18 0.77 0.05 -1 kdec Xbu

17 Decay Xpro 0.18 0.77 0.05 -1 kdec Xpro

18 Decay Xac 0.18 0.77 0.05 -1 kdec Xac

19 Decay Xh2 0.18 0.77 0.05 -1 kdec Xh2

12
development and stoichiometric analysis. Submitted to Bioresource Technology.
Weinrich, S.; Nelles, M. (2021): Systematic simplification of the Anaerobic Digestion Model No. 1 (ADM1) – Model

Model structures - Petersen matrices

Table 1.3c: Model structure of the mass-based ADM1 (fixed stoichiometric yield coefficients)
Component i → 8 9 10 ... 24 25 26 27 28 29 30 31 32 33 34
j Process↓ Sh2 Sch4 SIC San- Scat+ Sva- Sbu- Spro- Sac- Shco3- Snh3 Sgas,h2 Sgas,ch4 Sgas,co2 Process rate ρj

20 Dissociation Sva -1 kAB,va (Sva- (Ka,va + SH+ ) − Ka,va Sva )

21 Dissociation Sbu -1 kAB,bu (Sbu- (Ka,bu + SH+ ) − Ka,bu Sbu )

22 Dissociation Spro -1 kAB,pro (Spro- (Ka,pro + SH+ ) − Ka,pro Spro )

23 Dissociation Sac -1 kAB,ac (Sac- (Ka,ac + SH+ ) − Ka,ac Sac )

24 Dissociation SIC -1 kAB,co2 (Shco3- (Ka,co2 + SH+ ) − Ka,co2 SIC )

25 Dissociation SIN -1 kAB,IN (Snh3 (Ka,IN + SH+ ) − Ka,IN SIN )

.....................................................................................................................................................................................................
Vliq
26 Phase transition Sh2 -1 Vgas kLa (Sh2 − 2 KH,h2 ph2 )
Vliq
27 Phase transition Sch4 -1 Vgas kLa (Sch4 − 16 KH,ch4 pch4 )
Vliq
28 Phase transition Sco2 -1 Vgas
kLa (Sco2 − 44 KH,co2 pco2 )

Inhibition Algebraic equations

Isu = Iaa = IpH,aa IIN,lim Ifa = IpH,aa IIN,lim Ih2,fa Iva = Ibu = IpH,aa IIN,lim Ih2,c4 Snh4+ = SIN − Snh3 Sco2 = SIC − Shco3-
....................................................................................
Ipro = IpH,aa IIN,lim Ih2,pro Iac = IpH,ac IIN,lim Inh3 Ih2 = IpH,h2 IIN,lim Spro-
S + S - S - S - S -
......................................................................................................... φ = Scat+ + nh4 − hco3 − ac + − bu − va − San-
17 44 60 74 88 102
SIN KI,h2,fa KI,h2,c4
IIN,lim =
SIN + KS,IN
Ih2,fa =
KI,h2,fa + Sh2
Ih2,c4 =
KI,h2,c4 + Sh2 φ 1 2
SH+ = − + φ + 4 Kw pH = −log10 (SH+ )
2 2
KI,h2,pro KI,nh3 ....................................................................................
Ih2,pro = Inh3 =
KI,h2,pro + Sh2 KI,nh3 + Snh3 RT
pch4 = Sgas,ch4 16 pco2 = Sgas,co2 RT
......................................................................................................... 44

Kn aa
pH,aa 3 pHUL,aa + pHLL,aa ph2 = Sgas,h2 RT
2
pgas = pch4 + pco2 + ph2 + ph2o
IpH,aa = naa = −
KpH,aa + Sn
naa aa
H+
pHUL,aa − pHLL,aa KpH,aa = 10 2
pgas
qgas = kp (pgas − patm ) patm
Kn ac
pH,ac 3 pHUL,ac + pHLL,ac
IpH,ac = nac = −
Knac nac
pH,ac + SH+ pHUL,ac − pHLL,ac KpH,ac = 10 2
nh2
KpH,h2 3 pHUL,h2 + pHLL,h2
IpH,h2 = nh2 = −
nh2 n
KpH,aa + SHh2
+ pHUL,h2 − pHLL,h2 KpH,h2 = 10 2

13
development and stoichiometric analysis. Submitted to Bioresource Technology.
Weinrich, S.; Nelles, M. (2021): Systematic simplification of the Anaerobic Digestion Model No. 1 (ADM1) – Model

Model structures - Petersen matrices

Table 1.4a: Model structure of the mass-based ADM1-R1 (Simplification: hydrogenotrophic methanogenesis)
Component i → 1 2 3 4 5 6 7 8 9 10 11
j Process↓ Ssu Saa Sfa Sva Sbu Spro Sac Sch4 SIC SIN Sh2o Process rate ρj

1 Hydrolysis Xch 1.111 -0.1111 kch Xch

2 Hydrolysis Xpr 1 kpr Xpr

3 Hydrolysis Xli 0.1348 0.9511 -0.0293 -0.0566 kli Xli

......................................................................................................................................................................................................
Ssu
4 Acidogenesis Ssu -12.0373 0.8265 2.0619 4.4418 0.5169 2.4433 -0.1506 0.8975 μm,su Xsu Isu
KS,su + Ssu
Saa
5 Acidogenesis Saa -11.1067 1,.7640 2.2363 0.5166 5.8626 0.2208 2.0378 2.0137 -4.5451 μm,aa Xaa Iaa
KS,aa + Saa
Sfa
6 Acidogenesis Sfa -6.4068 11.3536 1.2219 -4.3451 -0.1506 -2.6730 μm,fa Xfa Ifa
KS,fa + Sfa
......................................................................................................................................................................................................
Sva Xva Sva
7 Acetogenesis Sva -10.1452 6.9368 5.6494 0.6864 -2.6138 -0.1506 -1.3630 μm,va Iva
KS,va + Sva Sva + Sbu
Sbu Xbu Sbu
8 Acetogenesis Sbu -10.9274 14.0023 0.8790 -3.0468 -0.1506 -1.7566 μm,bu Ibu
KS,bu + Sbu Sbu + Sva
Spro
9 Acetogenesis Spro -14.4449 11.2133 2.242 1.5366 -0.1506 -1.2786 μm,pro Xpro Ipro
KS,pro + Spro
......................................................................................................................................................................................................
Sac
10 Methanogenesis Sac -26.5447 6.7367 18.4808 -0.1506 0.4778 μm,ac Xac Iac
KS,ac + Sac
......................................................................................................................................................................................................
11 Decay Xsu kdec Xsu

12 Decay Xaa kdec Xaa

13 Decay Xfa kdec Xfa

14 Decay Xva kdec Xva

15 Decay Xbu kdec Xbu

16 Decay Xpro kdec Xpro

17 Decay Xac kdec Xac

14
development and stoichiometric analysis. Submitted to Bioresource Technology.
Weinrich, S.; Nelles, M. (2021): Systematic simplification of the Anaerobic Digestion Model No. 1 (ADM1) – Model

Model structures - Petersen matrices

Table 1.4b: Model structure of the mass-based ADM1-R1 (Simplification: hydrogenotrophic methanogenesis)
Component i → 12 13 14 15 16 17 18 19 20 21
j Process↓ Xch Xpr Xli Xsu Xaa Xfa Xva Xbu Xpro Xac Process rate ρj

1 Hydrolysis Xch -1 kch Xch

2 Hydrolysis Xpr -1 kpr Xpr

3 Hydrolysis Xli -1 kli Xli

......................................................................................................................................................................................................
Ssu
4 Acidogenesis Ssu 1 μm,su Xsu Isu
KS,su + Ssu
Saa
5 Acidogenesis Saa 1 μm,aa Xaa Iaa
KS,aa + Saa
Sfa
6 Acidogenesis Sfa 1 μm,fa Xfa Ifa
KS,fa + Sfa
......................................................................................................................................................................................................
Sva Xva Sva
7 Acetogenesis Sva 1 μm,c4 Iva
KS,va + Sva Sva + Sbu
Sbu Xbu Sbu
8 Acetogenesis Sbu 1 μm,c4 Ibu
KS,bu + Sbu Sbu + Sva
Spro
9 Acetogenesis Spro 1 μm,pro Xpro Ipro
KS,pro + Spro
......................................................................................................................................................................................................
Sac
10 Methanogenesis Sac 1 μm,ac Xac Iac
KS,ac + Sac
......................................................................................................................................................................................................
11 Decay Xsu 0.18 0.77 0.05 -1 kdec Xsu

12 Decay Xaa 0.18 0.77 0.05 -1 kdec Xaa

13 Decay Xfa 0.18 0.77 0.05 -1 kdec Xfa

14 Decay Xva 0.18 0.77 0.05 -1 kdec Xva

15 Decay Xbu 0.18 0.77 0.05 -1 kdec Xbu

16 Decay Xpro 0.18 0.77 0.05 -1 kdec Xpro

17 Decay Xac 0.18 0.77 0.05 -1 kdec Xac

15
development and stoichiometric analysis. Submitted to Bioresource Technology.
Weinrich, S.; Nelles, M. (2021): Systematic simplification of the Anaerobic Digestion Model No. 1 (ADM1) – Model

Model structures - Petersen matrices

Table 1.4c: Model structure of the mass-based ADM1-R1 (Simplification: hydrogenotrophic methanogenesis)
Component i → 8 9 ... 22 23 24 25 26 27 28 29 30 31
j Process↓ Sch4 SIC San- Scat+ Sva- Sbu- Spro- Sac- Shco3- Snh3 Sgas,ch4 Sgas,co2 Process rate ρj

18 Dissociation Sva -1 kAB,va (Sva- (Ka,va + SH+ ) − Ka,va Sva )

19 Dissociation Sbu -1 kAB,bu (Sbu- (Ka,bu + SH+ ) − Ka,bu Sbu )

20 Dissociation Spro -1 kAB,pro (Spro- (Ka,pro + SH+ ) − Ka,pro Spro )

21 Dissociation Sac -1 kAB,ac (Sac- (Ka,ac + SH+ ) − Ka,ac Sac )

22 Dissociation SIC -1 kAB,co2 (Shco3- (Ka,co2 + SH+ ) − Ka,co2 SIC )

23 Dissociation SIN -1 kAB,IN (Snh3 (Ka,IN + SH+ ) − Ka,IN SIN )

.....................................................................................................................................................................................................
Vliq
24 Phase transition Sch4 -1 Vgas kLa (Sch4 − 16 KH,ch4 pch4 )
Vliq
25 Phase transition Sco2 -1 Vgas
kLa (Sco2 − 44 KH,co2 pco2 )

Inhibition Algebraic equations

Isu = Iaa = IpH,aa IIN,lim Ifa = IpH,aa IIN,lim Iva = Ibu = IpH,aa IIN,lim Snh4- = SIN − Snh3 Sco2 = SIC − Shco3-
..........................................................................
Ipro = IpH,aa IIN,lim Iac = IpH,ac IIN,lim Inh3 Spro-
S + S - S - S - S -
................................................................................................................. φ = Scat+ + nh4 − hco3 − ac − − bu − va − San-
17 44 60 74 88 102
SIN KI,nh3
IIN,lim = Inh3 = φ 1 2
SIN + KS,IN KI,nh3 + Snh3 SH+ = − + φ + 4 Kw pH = −log10 (SH+ )
2 2
................................................................................................................. ..........................................................................
Kn aa
pH,aa 3 pHUL,aa + pHLL,aa pch4 = Sgas,ch4 RT
pco2 = Sgas,co2 RT
IpH,aa = naa = − 16 44
KpH,aa + Sn
naa aa
H+
pHUL,aa − pHLL,aa KpH,aa = 10 2
pgas
pgas = pch4 + pco2 + ph2o qgas = kp (pgas − patm ) patm
Knac
pH,ac 3 pHUL,ac + pHLL,ac
IpH,ac = nac = −
Knac nac
pH,ac + SH+ pHUL,ac − pHLL,ac KpH,ac = 10 2

16
development and stoichiometric analysis. Submitted to Bioresource Technology.
Weinrich, S.; Nelles, M. (2021): Systematic simplification of the Anaerobic Digestion Model No. 1 (ADM1) – Model

Model structures - Petersen matrices

Table 1.5a: Model structure of the mass-based ADM1-R2 (Simplification: acidogenesis)
Component i → 1 2 3 4 5 6 7 8 9 10 11 12
j Process↓ Sva Sbu Spro Sac Sch4 SIC SIN Sh2o Xch Xpr Xli Xbac Process rate ρj

1 Hydrolysis Xch 0.0763 0.1903 0.4100 0.0477 0.2255 -0.0139 -0.0283 -1 0.0923 kch Xch

2 Hydrolysis Xpr 0.1588 0.2014 0.0465 0.5278 0.0199 0.1835 0.1813 -0.4092 -1 0.0900 kpr Xpr

3 Hydrolysis Xli 0.0093 0.0231 1.7353 0.1872 -0.6470 -0.0240 -0.4434 -1 0.1597 kli Xli
.....................................................................................................................................................................................................
Sva Xva Sva
4 Acetogenesis Sva -10.1452 6.9368 5.6494 0.6864 -2.6138 -0.1506 -1.3630 μm,va Iva
KS,va + Sva Sva + Sbu
Sbu Xbu Sbu
5 Acetogenesis Sbu -10.9274 14.0023 0.8790 -3.0468 -0.1506 -1.7566 μm,bu Ibu
KS,bu + Sbu Sbu + Sva
Spro
6 Acetogenesis Spro -14.4449 11.2133 2.1242 1.5366 -0.1506 -1.2786 μm,pro Xpro Ipro
KS,pro + Spro
.....................................................................................................................................................................................................
Sac
7 Methanogenesis Sac -26.5447 6.7367 18.4808 -0.1506 0.4778 μm,ac Xac Iac
KS,ac + Sac
.....................................................................................................................................................................................................
8 Decay Xbac 0.18 0.77 0.05 -1 kdec Xbac

9 Decay Xva 0.18 0.77 0.05 kdec Xva

10 Decay Xbu 0.18 0.77 0.05 kdec Xbu

11 Decay Xpro 0.18 0.77 0.05 kdec Xpro

12 Decay Xac 0.18 0.77 0.05 kdec Xac

13 Dissociation Sva kAB,va (Sva- (Ka,va + SH+ ) − Ka,va Sva )

14 Dissociation Sbu kAB,bu (Sbu- (Ka,bu + SH+ ) − Ka,bu Sbu )

15 Dissociation Spro kAB,pro (Spro- (Ka,pro + SH+ ) − Ka,pro Spro )

16 Dissociation Sac kAB,ac (Sac- (Ka,ac + SH+ ) − Ka,ac Sac )

17 Dissociation SIC kAB,co2 (Shco3- (Ka,co2 + SH+ ) − Ka,co2 SIC )

18 Dissociation SIN kAB,IN (Snh3 (Ka,IN + SH+ ) − Ka,IN SIN )

.....................................................................................................................................................................................................
19 Phase transition Sch4 -1 kLa (Sch4 − 16 KH,ch4 pch4 )

20 Phase transition Sco2 -1 kLa (Sco2 − 44 KH,co2 pco2 )

17
development and stoichiometric analysis. Submitted to Bioresource Technology.
Weinrich, S.; Nelles, M. (2021): Systematic simplification of the Anaerobic Digestion Model No. 1 (ADM1) – Model

Model structures - Petersen matrices

Table 1.5b: Model structure of the mass-based ADM1-R2 (Simplification: acidogenesis)
Component i → 13 14 15 16 17 18 19 20 21 22 23 24 25 26
j Process↓ Xva Xbu Xpro Xac San- Scat+ Sva- Spro- Sbu- Sac- Shco3- Snh3 Sch4,gas Sco2,gas Process rate ρj

1 Hydrolysis Xch kch · Xch

2 Hydrolysis Xpr kpr · Xpr

3 Hydrolysis Xli kli · Xli

.....................................................................................................................................................................................................
Sva Xva Sva
4 Acetogenesis Sva 1 μm,va Iva
KS,va + Sva Sva + Sbu
Sbu Xbu Sbu
5 Acetogenesis Sbu 1 μm,bu Ibu
KS,bu + Sbu Sbu + Sva
Spro
6 Acetogenesis Spro 1 μm,pro Xpro Ipro
KS,pro + Spro
.....................................................................................................................................................................................................
Sac
7 Methanogenesis Sac 1 μm,ac Xac Iac
KS,ac + Sac
.....................................................................................................................................................................................................
8 Decay Xbac kdec Xbac

9 Decay Xva -1 kdec Xva

10 Decay Xbu -1 kdec Xbu

11 Decay Xpro -1 kdec Xpro

12 Decay Xac -1 kdec Xac

13 Dissociation Sva -1 kAB,va (Sva- (Ka,va + SH+ ) − Ka,va Sva )

14 Dissociation Sbu -1 kAB,bu (Sbu- (Ka,bu + SH+ ) − Ka,bu Sbu )

15 Dissociation Spro -1 kAB,pro (Spro- (Ka,pro + SH+ ) − Ka,pro Spro )

16 Dissociation Sac -1 kAB,ac (Sac- (Ka,ac + SH+ ) − Ka,ac Sac )

17 Dissociation SIC -1 kAB,co2 (Shco3- (Ka,co2 + SH+ ) − Ka,co2 SIC )

18 Dissociation SIN -1 kAB,IN (Snh3 (Ka,IN + SH+ ) − Ka,IN SIN )

.....................................................................................................................................................................................................
Vliq
19 Phase transition Sch4 Vgas kLa (Sch4 − 16 KH,ch4 pch4 )
Vliq
20 Phase transition Sco2 Vgas kLa (Sco2 − 44 KH,co2 pco2 )

18
development and stoichiometric analysis. Submitted to Bioresource Technology.
Weinrich, S.; Nelles, M. (2021): Systematic simplification of the Anaerobic Digestion Model No. 1 (ADM1) – Model

Model structures - Petersen matrices

Table 1.5c: Model structure of the mass-based ADM1-R2 (Simplification: acidogenesis)
Inhibition Algebraic equations

Iva = Ibu = IpH,aa IIN,lim Ipro = IpH,aa IIN,lim Iac = IpH,ac IIN,lim Inh3 Snh4+ = SIN − Snh3 Sco2 = SIC − Shco3-
............................................................................................................. .............................................................................
SIN KI,nh3 Spro-
IIN,lim = Inh3 = Snh4+ S - S - S - S -
SIN + KS,IN KI,nh3 + Snh3 φ = Scat+ + − hco3 − ac − − bu − va − San-
17 44 60 74 88 102
.............................................................................................................
φ 1 2
Kn aa
pH,aa 3 pHUL,aa + pHLL,aa SH+ = − + φ + 4 Kw pH = −log10 (SH+ )
IpH,aa = naa = − 2 2
KpH,aa + Snaa
naa
pHUL,aa − pHLL,aa KpH,aa = 10 2 .............................................................................
H+
RT RT
Knac
3 pHUL,ac + pHLL,ac pch4 = Sgas,ch4 16 pco2 = Sgas,co2 44
pH,ac −
IpH,ac = nac =
Knac nac
pH,ac + S + pHUL,ac − pHLL,ac KpH,ac = 10 2 pgas = pch4 + pco2 + ph2o qgas = kp (pgas − patm )
pgas
patm
H

Table 1.6a: Model structure of the mass-based ADM1-R3 (Simplification: acetogenesis)

Component i → 1 2 3 4 5 6 7 8 9 10
j Process↓ Sac Sch4 SIC SIN Sh2o Xch Xpr Xli Xbac Xac Process rate ρj

1 Fermentation Xch 0.6555 0.0818 0.2245 -0.0169 -0.0574 -1 0.1125 kch Xch

2 Fermentation Xpr 0.9947 0.0696 0.1029 0.1746 -0.4767 -1 0.1349 kpr Xpr

3 FermentationXli 1.7651 0.1913 -0.6472 -0.0244 -0.4469 -1 0.1621 kli Xli

.....................................................................................................................................................................................................
Sac
4 Methanogenesis Sac -26.5447 6.7367 18.4808 -0.1506 0.4778 1 μm,ac Xac Iac
KS,ac + Sac
.....................................................................................................................................................................................................
5 Decay Xbac 0.18 0.77 0.05 -1 kdec Xbac

6 Decay Xac 0.18 0.77 0.05 -1 kdec Xac

2 3 ... 11 12 13 14 15 16 17
Sch4 SIC San- Scat+ Sac- Shco3- Snh3 Sch4,gas Sco2,gas

7 Dissociation Sac -1 kAB,ac (Sac- (Ka,ac + SH+ ) − Ka,ac Sac )

8 Dissociation SIC -1 kAB,co2 (Shco3- (Ka,co2 + SH+ ) − Ka,co2 SIC )

9 Dissociation SIN -1 kAB,IN (Snh3 (Ka,IN + SH+ ) − Ka,IN SIN )

.....................................................................................................................................................................................................
Vliq
10 Phase transition Sch4 -1 Vgas kLa (Sch4 − 16 KH,ch4 pch4 )
Vliq
11 Phase transition Sco2 -1 Vgas kLa (Sco2 − 44 KH,co2 pco2 )

19
development and stoichiometric analysis. Submitted to Bioresource Technology.
Weinrich, S.; Nelles, M. (2021): Systematic simplification of the Anaerobic Digestion Model No. 1 (ADM1) – Model

Model structures - Petersen matrices

Table 1.6b: Model structure of the mass-based ADM1-R3 (Simplification: acetogenesis)
Inhibition Algebraic equations

Iac = IpH,ac IIN,lim Inh3 Snh4+ = SIN − Snh3 Sco2 = SIC − Shco3-
............................................................................................................. .............................................................................
SIN KI,nh3
IIN,lim = Inh3 = Snh4+ S - S -
SIN + KS,IN KI,nh3 + Snh3 φ = Scat+ + − hco2 − ac − San-
17 44 60
.............................................................................................................
φ 1 2
Knac
pH,ac 3 pHUL,ac + pHLL,ac SH+ = − + φ + 4 Kw pH = −log10 (SH+ )
IpH,ac = nac = − 2 2
Knac nac
pH,ac + S + pHUL,ac − pHLL,ac KpH,ac = 10 2 .............................................................................
H
pch4 = Sgas,ch4 R16T pco2 = Sgas,co2 R44T
pgas
pgas = pch4 + pco2 + ph2o qgas = kp (pgas − patm ) patm

Table 1.7: Model structure of the mass-based ADM1-R4 (Simplification: acetoclastic methanogenesis)
Component i → 1 2 3 4 5 6 7 8 9 10
j Process↓ Sch4 SIC SIN Sh2o Xch Xpr Xli Xbac Sch4,gas Sco2,gas Process rate ρj

1 Fermentation Xch 0.2482 0.6809 -0.0207 -0.0456 -1 0.1372 kch Xch

2 Fermentation Xpr 0.3221 0.7954 0.1689 -0.4588 -1 0.1723 kpr Xpr

3 Fermentation Xli 0.6393 0.5817 -0.0344 -0.4152 -1 0.2286 kli Xli

.....................................................................................................................................................................................................
4 Decay Xbac 0.18 0.77 0.05 -1 kdec Xbac
.....................................................................................................................................................................................................
Vliq
5 Phase transition Sch4 -1 Vgas kLa (Sch4 − 16 KH,ch4 pch4 )
Vliq
6 Phase transition SIC -1 Vgas
kLa (SIC − 44 KH,co2 pco2 )

Algebraic equations

pgas
pch4 = Sgas,ch4 RT
16 pco2 = Sgas,co2 RT
44 pgas = pch4 + pco2 + ph2o qgas = kp (pgas − patm ) patm

20
Model structures - Petersen matrices 21

Table 1.8a: Balancing equations and solution of a simplified reaction model

Differential equations

dXch
= D ( Xch,in − Xch ) − Xch kch + fch,x Xbac kdec
dt
dXpr
= D ( Xpr,in − Xpr ) − Xpr kpr + fpr,x Xbac kdec
dt
dXli
= D ( Xli,in − Xli ) − Xli kli + fli,x Xbac kdec
dt
dXbac
= D ( Xbac,in − Xbac ) − Xbac kdec + Ych Xch kch + Ypr Xpr kpr + Yli Xli kli
dt
dVch4
= Vliq ( vch4,ch Xch kch + vch4,pr Xpr kpr + vch4,li Xli kli )
dt
dVco2
= Vliq ( vco2,ch Xch kch + vco2,pr Xpr kpr + vco2,li Xli kli )
dt
............................................................................................
1 q liq
D= =
HRT Vliq

dXi
Implicit solution for steady state conditions | dt
=0

D Xch,in + fch,x Xbac kdec

Xch =
D + kch
D Xpr,in + fpr,x Xbac kdec
Xpr =
D + kpr
D Xli,in + fli,x Xbac kdec
Xli =
D + kli
D Xbac,in + ( Ych Xch kch + Ypr Xpr kpr + Yli Xli kli )
Xbac =
D + kdec

V̇ch4 = Vliq ( vch4,ch Xch kch + vch4,pr Xpr kpr + vch4,li Xli kli )

V̇co2 = Vliq ( vco2,ch Xch kch + vco2,pr Xpr kpr + vco2,li Xli kli )

Weinrich, S.; Nelles, M. (2021): Systematic simplification of the Anaerobic Digestion Model No. 1 (ADM1) – Model
development and stoichiometric analysis. Submitted to Bioresource Technology.
Model structures - Petersen matrices 22

Table 1.8b: Balancing equations and solution of a simplified reaction model

dXi
Explicit solution for steady state conditions | dt
=0

b1 ( a1 Ych kch + a2 Ypr kpr + a3 Yli kli )

Xch = a1 +
D + kdec − b1 Ych kch − b2 Ypr kpr − b3 Yli kli

b2 ( a1 Ych kch + a2 Ypr kpr + a3 Yli kli )

Xpr = a2 +
D + kdec − b1 Ych kch − b2 Ypr kpr − b3 Yli kli

b3 ( a1 Ych kch + a2 Ypr kpr + a3 Yli kli )

Xli = a3 +
D + kdec − b1 Ych kch − b2 Ypr kpr − b3 Yli kli
a1 Ych kch + a2 Ypr kpr + a3 Yli kli
Xbac =
D + kdec − b1 Ych kch − b2 Ypr kpr − b3 Yli kli
............................................................................................
D Xch,in D Xpr,in D Xli,in
a1 = a2 = a3 =
D + kch D + kpr D + kli
fch,x kdec fpr,x kdec fli,x kdec
b1 = b2 = b3 =
D + kch D + kpr D + kli

Biogas potential for complete degradation of decayed microbial biomass

Vch4 = ( Xch,in + c1 fch,x ) vch4,ch + ( Xpr,in + c1 fpr,x ) vch4,pr + ( Xli,in + c1 fli,x ) vch4,li

Vco2 = ( Xch,in + c1 fch,x ) vco2,ch + ( Xpr,in + c1 fpr,x ) vco2,pr + ( Xli,in + c1 fli,x ) vco2,li
............................................................................................
Xch,in Ych + Xpr,in Ypr + Xli,in Yli
c1 =
1 − fch,x Ych − fpr,x Ypr − fli,x Yli

Stoichiometric yield coefficients a

ADM1 Angelidaki ADM1 Angelidaki

Ych 0.1372 0.1509 [g g-1 ] vch4,ch 347 340 [L kg-1 ]
Ypr 0.1723 0.1241 [g g-1 ] vch4,pr 450 333 [L kg-1 ]
Yli 0.2286 0.1857 [g g-1 ] vch4,li 893 920 [L kg-1 ]
........................................... ............................................
fch,x 0.18 0.18 [g g-1 ] vco2,ch 347 340 [L kg-1 ]
fpr,x 0.77 0.82 [g g-1 ] vco2,pr 405 347 [L kg-1 ]
fli,x 0.05 0.00 [g g-1 ] vco2,li 296 338 [L kg-1 ]
a
Derivation of stoichiometric model parameters based on simplified model structures of the ADM1 (Ta-
ble 1.7) and the characteristic Angelidaki model [2].

Weinrich, S.; Nelles, M. (2021): Systematic simplification of the Anaerobic Digestion Model No. 1 (ADM1) – Model
development and stoichiometric analysis. Submitted to Bioresource Technology.
References

[1] Rosen, C. ; Jeppsson, U.: Aspects on ADM1 Implementation within the BSM2 Framework.
Lund University, Lund, 2006
[2] Weinrich, S. ; Nelles, M.: Critical comparison of different model structures for the applied
simulation of the anaerobic digestion of agricultural energy crops. In: Bioresource Technology.
Vol. 178, No. 1 (2015), pp. 306–312

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