RDKit-parsed catalyst poison markers
Docker-Generated Catalyst Lifetime Screen
Catalyst Lifetime Lab
A 3D hydrotreating reliability lab for guard beds, HDN, metals, salts, coke, pressure drop, spent-catalyst forensics, and long-run sludge-biocrude proof.
lifetime controls scored
top individual lifetime control
minimum long-run catalyst target carried into the screen
First proof before fuel claims. Starts with feed release, guard-bed loading, mild stabilization, live pressure-drop data, molecular surveillance, and spent-catalyst forensics.
Metals, P, N, S, Cl feed release assay Required before hydrotreater feed
A hydrotreater should not see a sludge-biocrude batch until metals, ash, nitrogen, sulfur, chlorine, and solids are cleared.
ICP-MS/OES metals, phosphorus, CHNS/O, chlorine, solids, water, TAN, MCR, and batch release criteria.CoMo hydrodemetalization guard bed PNNL and TEA precedent
Guard beds protect the main NiMo bed from inorganics, particulates, fouling, and early deactivation.
Metals loading curve, breakthrough, pressure drop, sulfur state, spent-bed microscopy, and replace/regenerate interval.Mild NiMo stabilization below 240 C 2026 pilot trickle-bed precedent
Recent sewage-biocrude work shows mild stabilization can run long with limited deactivation if temperature is controlled.
TAN, micro carbon residue, heavier-fraction formation above 240 C, nitrogen persistence, and catalyst integrity.Online pressure-drop and plugging monitor Required pilot instrumentation
Catalyst failure often first appears as pressure drop, fouling, channeling, or loss of wetting before product assays catch up.
Alarm thresholds, differential pressure trend, liquid maldistribution, solids breakthrough, bed compaction, and trip logic.SFC-HRMS / GCxGC catalyst surveillance Research-to-pilot assay
Molecular forensics show whether quinolines, amides, heavy fractions, and refractory nitrogen are moving in the right direction.
Before/after molecular classes, N/O/S families, SimDist shift, coke precursors, and batch-to-batch sludge variability.Spent-catalyst autopsy protocol Required deactivation evidence
Lifetime claims need spent-catalyst evidence, not only liquid-product snapshots.
Carbon deposition, metals deposition, sulfur state, pore blockage, active phase loss, SEM/EDS, ICP, and bed axial profiles.The Docker selection model picks Metals, P, N, S, Cl feed release assay + Online pressure-drop and plugging monitor + CoMo hydrodemetalization guard bed + Spent-catalyst autopsy protocol + SFC-HRMS / GCxGC catalyst surveillance + Mild NiMo stabilization below 240 C as the first lifetime package. Pyomo-formulated six-control catalyst lifetime package with guard-bed, main-bed, monitoring, plugging, nitrogen, metals, coke, capex, and safety gates; solved by deterministic enumeration.
The poison-marker cloud includes nitrogen heterocycles, sulfur aromatics, acids, salts, chloride, phosphate, and metal ions so catalyst lifetime is tested against sludge-specific failure modes rather than clean petroleum assumptions.
Current catalyst decision
The first answer is not a better catalyst; it is a better lifetime gate
The generated screen ranks feed release ahead of reactor hardware because a hydrotreater should not see sludge biocrude until metals, phosphorus, nitrogen, sulfur, chlorine, solids, water, TAN, and coke precursors are known. The selected package protects the main bed with release assays, pressure-drop monitoring, a CoMo guard bed, spent-catalyst autopsy, SFC-HRMS/GCxGC surveillance, and mild NiMo stabilization below the coke-forming boundary.
Modeled as the impurity and hydrodemetalization front before the main hydrotreating bed.
Severe HDO/HDN duty where cyclic nitrogen, coke, metals, and pressure drop can control lifetime.
Deep HDN is treated as a stretch branch, not the default first fuel claim.
First proof before fuel claims
68.9Minimum catalyst-lifetime gate
Starts with feed release, guard-bed loading, mild stabilization, live pressure-drop data, molecular surveillance, and spent-catalyst forensics.
- Deactivation
- 87.3
- Metals
- 71.3
- N relief
- 48.3
- Plugging
- 69
Protect the main catalyst bed
66.9Guard-bed-first train
Prioritizes solids, metals, pressure drop, and bed design before pushing severe HDN performance.
- Deactivation
- 83.3
- Metals
- 77
- N relief
- 44.3
- Plugging
- 80
Plugging-risk branch
66.9Slurry demetallization branch
Moves metal-rich and solids-prone feeds away from a fixed guard bed until operability and catalyst recovery are measured.
- Deactivation
- 83
- Metals
- 78.3
- N relief
- 50.3
- Plugging
- 77.7
Bench-to-pilot discipline
66.9Low-capex surveillance branch
Uses operating discipline and analytics to reduce risk before committing to expensive severe or slurry hardware.
- Deactivation
- 83
- Metals
- 57.7
- N relief
- 57.7
- Plugging
- 72.3
Diesel/SAF stretch case
61.4Deep HDN fuel-spec branch
Tests how far sludge biocrude can move toward renewable diesel or SAF nitrogen limits without unacceptable hydrogen and catalyst penalties.
- Deactivation
- 81.3
- Metals
- 52.7
- N relief
- 67.7
- Plugging
- 59.3
Generated lifetime package
Pyomo-gated six-control catalyst-lifetime package
Metals, P, N, S, Cl feed release assay
ICP-MS/OES metals, phosphorus, CHNS/O, chlorine, solids, water, TAN, MCR, and batch release criteria.
Online pressure-drop and plugging monitor
Alarm thresholds, differential pressure trend, liquid maldistribution, solids breakthrough, bed compaction, and trip logic.
CoMo hydrodemetalization guard bed
Metals loading curve, breakthrough, pressure drop, sulfur state, spent-bed microscopy, and replace/regenerate interval.
Spent-catalyst autopsy protocol
Carbon deposition, metals deposition, sulfur state, pore blockage, active phase loss, SEM/EDS, ICP, and bed axial profiles.
SFC-HRMS / GCxGC catalyst surveillance
Before/after molecular classes, N/O/S families, SimDist shift, coke precursors, and batch-to-batch sludge variability.
Mild NiMo stabilization below 240 C
TAN, micro carbon residue, heavier-fraction formation above 240 C, nitrogen persistence, and catalyst integrity.
Poison markers
Which sludge-biocrude molecules and ions can shorten hydrotreating catalyst life
Carbazole C12H9N
- Deactivation
- 57
- H2 stress
- 62.8
- Plugging
- 13.4
- Phase
- oil
Sodium chloride ClNa
- Deactivation
- 56
- H2 stress
- 12
- Plugging
- 60
- Phase
- salt/aqueous
Dibenzothiophene C12H8S
- Deactivation
- 51
- H2 stress
- 52.1
- Plugging
- 14.2
- Phase
- oil
Quinoline C9H7N
- Deactivation
- 50
- H2 stress
- 50.7
- Plugging
- 11.5
- Phase
- oil
Indole C8H7N
- Deactivation
- 50
- H2 stress
- 50
- Plugging
- 10.9
- Phase
- oil
Pyridine C5H5N
- Deactivation
- 43
- H2 stress
- 41
- Plugging
- 10
- Phase
- oil
Nickel ion Ni+2
- Deactivation
- 42
- H2 stress
- 12
- Plugging
- 44
- Phase
- ash/oil
Iron(III) ion Fe+3
- Deactivation
- 42
- H2 stress
- 12
- Plugging
- 44
- Phase
- ash/oil
Phosphate ion O4P-3
- Deactivation
- 38
- H2 stress
- 32
- Plugging
- 26
- Phase
- solid/aqueous
Ammonia H3N
- Deactivation
- 37.8
- H2 stress
- 32
- Plugging
- 10
- Phase
- aqueous/gas
Chloride ion Cl-
- Deactivation
- 32
- H2 stress
- 12
- Plugging
- 26
- Phase
- aqueous/salt
Phenol C6H6O
- Deactivation
- 28
- H2 stress
- 26
- Plugging
- 14
- Phase
- oil
Acetic acid C2H4O2
- Deactivation
- 26.1
- H2 stress
- 22
- Plugging
- 18
- Phase
- oil/aqueous
Palmitic acid C16H32O2
- Deactivation
- 26.1
- H2 stress
- 32.9
- Plugging
- 25.8
- Phase
- oil
Control ledger
Hydrotreating claims must close activity, pressure drop, metals, coke, and spent-catalyst evidence
Feed release77.8
Metals, P, N, S, Cl feed release assay
A hydrotreater should not see a sludge-biocrude batch until metals, ash, nitrogen, sulfur, chlorine, and solids are cleared.
- Deact.
- 88
- Metals
- 90
- N relief
- 80
- Plugging
- 76
Monitoring70.3
Online pressure-drop and plugging monitor
Catalyst failure often first appears as pressure drop, fouling, channeling, or loss of wetting before product assays catch up.
- Deact.
- 86
- Metals
- 70
- N relief
- 24
- Plugging
- 96
Guard bed69.2
CoMo hydrodemetalization guard bed
Guard beds protect the main NiMo bed from inorganics, particulates, fouling, and early deactivation.
- Deact.
- 92
- Metals
- 94
- N relief
- 38
- Plugging
- 72
Analytics67.3
Spent-catalyst autopsy protocol
Lifetime claims need spent-catalyst evidence, not only liquid-product snapshots.
- Deact.
- 84
- Metals
- 86
- N relief
- 30
- Plugging
- 58
Analytics67
SFC-HRMS / GCxGC catalyst surveillance
Molecular forensics show whether quinolines, amides, heavy fractions, and refractory nitrogen are moving in the right direction.
- Deact.
- 88
- Metals
- 44
- N relief
- 82
- Plugging
- 42
Operating envelope64.9
Staged temperature ramp
Slowly moving from stabilization to severe HDN reduces thermal condensation and coke formation risk.
- Deact.
- 82
- Metals
- 32
- N relief
- 64
- Plugging
- 76
Slurry branch64.8
Slurry demetallization reactor
Slurry operation can reduce fixed-bed plugging risk for metal-rich biocrudes and may outperform fixed beds for sludge oils.
- Deact.
- 82
- Metals
- 88
- N relief
- 72
- Plugging
- 90
Bed design62.7
Bed grading and SiC dilution
Graded beds and inert dilution improve wetting, bed distribution, and pressure-drop resilience in small pilot systems.
- Deact.
- 76
- Metals
- 72
- N relief
- 28
- Plugging
- 90
Stabilization61.6
Mild NiMo stabilization below 240 C
Recent sewage-biocrude work shows mild stabilization can run long with limited deactivation if temperature is controlled.
- Deact.
- 86
- Metals
- 44
- N relief
- 36
- Plugging
- 70
Pretreatment60.7
Hot solids and ash polishing filter
Fine solids, hydrochar, salts, and ash can plug beds or deposit on catalyst before chemistry limits are reached.
- Deact.
- 80
- Metals
- 82
- N relief
- 10
- Plugging
- 86
Main hydrotreating60.5
NiMo main hydrotreating bed
NiMo is the core HDO/HDN workhorse, but sludge nitrogen and metals make catalyst life a cost and readiness gate.
- Deact.
- 78
- Metals
- 54
- N relief
- 86
- Plugging
- 60
Catalyst chemistry58.5
Presulfiding and sulfur-balance protocol
Sulfided catalysts need correct sulfur state; sludge oils may contain enough sulfur in some cases and too little in others.
- Deact.
- 78
- Metals
- 38
- N relief
- 68
- Plugging
- 54
Deep HDN51.8
Deep HDN finishing bed
SAF and deep diesel cases need far more nitrogen removal than mild stabilization can deliver.
- Deact.
- 66
- Metals
- 42
- N relief
- 96
- Plugging
- 58
Demetallization51.1
Acid/sorbent demetallization pretreat
Pretreating metals can protect fixed beds, but added chemicals can move phosphorus, salts, and wastewater burden.
- Deact.
- 76
- Metals
- 88
- N relief
- 12
- Plugging
- 64
catalyst-rsc-wet-waste-2026
Wet-waste HTL TEA/LCA with upgrading strategies
2026 source using a guard-bed hydrotreater before main hydrotreating and deep HDN for SAF-level nitrogen.
Open sourcecatalyst-mild-hdt-2026
Mild hydrotreatment of nitrogen-rich sewage-sludge biocrude
Open 2026 pilot trickle-bed source showing 1010 h operation, limited deactivation, and a 240 C stabilization boundary.
Open sourcecatalyst-pnnl-lifetime-2021
Extended catalyst lifetime testing for HTL biocrude hydrotreating
PNNL source reporting CoMo guard-bed/NiMo main-bed hydrotreating and 2000 h run-time with minimal deactivation.
Open sourcecatalyst-pnnl-sot-2022
Wet Waste HTL and Biocrude Upgrading to Hydrocarbon Fuels: 2022 SOT
PNNL report describing fixed guard bed hydrodemetalization, main NiMo bed, >1000 h lifetime objective, and slurry guard-bed alternative for metal-rich biocrude.
Open sourcecatalyst-slurry-pilot-2024
Continuous slurry hydrotreating of sewage-sludge HTL biocrude
Open pilot-scale comparison of slurry and fixed-bed upgrading, with up to 83% nitrogen removal and long-run operability still open.
Open sourcecatalyst-water-research-2026
Municipal sludge HTL biocrude production and fuel quality upgrading
2026 review identifying complex sludge-biocrude chemistry, high heteroatom and heavy-metal burden, and catalyst innovation as scale-up priorities.
Open sourcecatalyst-rser-review-2025
Sewage sludge HTL review of biocrude and byproducts
2025 review reporting high average N/O/S heteroatom content and metals/phosphorus partitioning concerns.
Open sourcecatalyst-lab-hdt-2025
Lab-scale catalytic hydrotreating of HTL biocrude
Open 2025 continuous hydrotreating source with 1911 h catalyst-stability campaign and persistent cyclic-nitrogen challenge.
Open sourcecatalyst-energy-fuels-2024
Hydrotreatment of sewage sludge-derived HTL biocrude
2024 sewage-sludge biocrude hydrotreatment source for kinetics, O/N/S removal, and boiling-range compatibility.
Open sourcesludge biocrude is not a finished fuel pathway until catalyst lifetime, guard-bed loading, pressure drop, HDN depth, and spent-catalyst forensics are proven on real biocrude