RDKit-checked aqueous, biogas, product, corrosion, nutrient, and PFAS marker molecules
Docker-Generated WRRF Integration
WRRF Integration Lab
A 3D experiment workspace for testing whether sewage-sludge HTL biocrude production can be connected to anaerobic digestion, nitrification, PFAS control, hydrochar handling, and hydrotreating without breaking the wastewater plant.
WRRF integration routes ranked across biology, PFAS, energy, product release, and residual closure
top current integration route because plant compatibility cannot be inferred from biocrude yield
selected phase, AD, nitrification, PFAS, hydrochar, and hydrotreating routes for the next experiment package
contaminant control
PFAS source-control and fluorine closure
Keep industrial source control, EPA 1633, total fluorine, and residual routing upstream of any reuse decision.
industrial source review, EPA 1633, TOP/suspect screen, total fluorine, product/water/char/gas fate, and hold rule.
- Product
- 88
- Residuals
- 88
- Verification
- 98
- Readiness
- 56
Pyomo-formulated WRRF integration selector with deterministic enumeration across phase closure, AD, nitrification, PFAS, product, and residual constraints. Current package covers 6 route categories and 16 molecular markers.
Molecules tied to this route
PFOA; PFOS; Water
The selected route is not a single reactor claim. It has to pass molecule-level water, product, offgas, residual, and plant-biology checks before it becomes a pilot operating plan.
- Top marker
- PFOS
- Experiments
- PFAS and total fluorine closure
The next experiments are not optional optimization work: BMP/co-digestion, nitrification inhibition, PFAS fluorine closure, hydrochar leach tests, and hydrotreating assays decide whether the plan can be created at a real WRRF.
Integration success means the wastewater plant still treats water reliably while the fuel line proves oil quality, hydrogen demand, residual routing, and contaminant fate.
PFOS, PFOA, pyridine, ammonia, phenol, chloride, hydrogen sulfide, and phosphorus markers keep the project from hiding risk in side-streams while focusing only on biocrude yield.
Current integration decision
The oil route has to prove it can coexist with the wastewater plant
HTL can make an oil-like biocrude from wet sludge, but creation at a real site depends on the support system: HTL aqueous phase must not inhibit digestion or nitrification, hydrochar must pass residual and phosphorus checks, PFAS must close across all streams, and upgraded oil must pass hydrotreating release assays. This page makes those dependencies visible as an experiment package.
6 integration categories are covered by the selected Docker-generated route package.
PFAS source-control and fluorine closure leads because contaminant closure drives release risk.
Pyridine, ammonia, pyrazine, phenols, and polar nitrogen markers keep the return-load gate strict.
PFAS source control remains part of integration, not a downstream paperwork item.
Selected integration package
Six routes that must pass before a WRRF pilot should be framed as creation-ready
PFAS source-control and fluorine closure
Score 95.7; energy 34; biology 58; PFAS 100; readiness 56. Proof required: industrial source review, EPA 1633, TOP/suspect screen, total fluorine, product/water/char/gas fate, and hold rule.
Feed-to-product phase closure front end
Score 92.6; energy 70; biology 62; PFAS 70; readiness 82. Proof required: weekly feed characterization, oil/aqueous/char/gas mass closure, CHNSO, COD, and ash-normalized yield.
Hydrochar phosphorus and metals recovery
Score 89.5; energy 48; biology 66; PFAS 82; readiness 64. Proof required: hydrochar mass, P speciation, ICP metals, TCLP/leaching, total fluorine, fertilizer boundary, and disposal backup.
Hydrotreating and offsite product interface
Score 87.3; energy 62; biology 46; PFAS 66; readiness 58. Proof required: oil CHNSO, H2 uptake, HDN/HDO/HDS, chloride, catalyst exposure, SimDist, acid number, sulfur, nitrogen, and stability.
Nitrification protection sidestream gate
Score 84.6; energy 45; biology 96; PFAS 54; readiness 68. Proof required: respirometry, nitrification inhibition, sOUR, ammonia oxidation rate, DOC/UVT, pH, salinity, and acclimation checks.
HTL aqueous phase to mesophilic AD
Score 83.9; energy 92; biology 66; PFAS 42; readiness 74. Proof required: BMP, continuous co-digestion ramp, TAN, VFA, phenolics, methane yield, digestate PFAS/metals, and foaming checks.
Integration route ledger
Every WRRF route is scored against plant biology, product release, PFAS, and residual closure
PFAS source-control and fluorine closure
- Score
- 95.7
- Energy
- 34
- Biology
- 58
- PFAS
- 100
Feed-to-product phase closure front end
- Score
- 92.6
- Energy
- 70
- Biology
- 62
- PFAS
- 70
Hydrochar phosphorus and metals recovery
- Score
- 89.5
- Energy
- 48
- Biology
- 66
- PFAS
- 82
Hydrotreating and offsite product interface
- Score
- 87.3
- Energy
- 62
- Biology
- 46
- PFAS
- 66
Nitrification protection sidestream gate
- Score
- 84.6
- Energy
- 45
- Biology
- 96
- PFAS
- 54
HTL aqueous phase to mesophilic AD
- Score
- 83.9
- Energy
- 92
- Biology
- 66
- PFAS
- 42
Electrochemical aqueous support for H2 and COD
- Score
- 82.4
- Energy
- 82
- Biology
- 72
- PFAS
- 50
Ozone pretreatment plus biological polishing
- Score
- 81.4
- Energy
- 58
- Biology
- 88
- PFAS
- 48
Wet oxidation heat-integration branch
- Score
- 78.8
- Energy
- 78
- Biology
- 74
- PFAS
- 44
Dynamic membrane anaerobic biofilm reactor
- Score
- 78.5
- Energy
- 86
- Biology
- 78
- PFAS
- 44
Category ledger
The best package is a linked plant test, not a single route winner
- Routes
- 1
- Score
- 95.7
- Biology
- 58
- PFAS
- 100
- Routes
- 1
- Score
- 92.6
- Biology
- 62
- PFAS
- 70
- Routes
- 1
- Score
- 89.5
- Biology
- 66
- PFAS
- 82
- Routes
- 1
- Score
- 87.3
- Biology
- 46
- PFAS
- 66
- Routes
- 1
- Score
- 84.6
- Biology
- 96
- PFAS
- 54
- Routes
- 1
- Score
- 82.4
- Biology
- 72
- PFAS
- 50
- Routes
- 2
- Score
- 81.2
- Biology
- 72
- PFAS
- 43
- Routes
- 2
- Score
- 80.1
- Biology
- 81
- PFAS
- 46
Selected experiment package
The next proof package tests biology, contaminants, residuals, and product release together
PFAS and total fluorine closure
EPA 1633, TOP/suspect screening, total fluorine, and oil/water/char/gas/residual partitioning
Keeps PFAS source control and residual routing visible before product or hydrochar claims.
Feed and phase closure campaign
30-day feed composite plus HTL oil, aqueous, hydrochar, gas, solvent, ash, COD, CHNSO, and metals balance
Stops any plant-integration claim when the reactor mass balance is open.
Hydrotreating product-interface release assay
oil CHNSO, nitrogen speciation, chloride/sulfur, H2 uptake, catalyst exposure, SimDist, acid number, and stability
Separates WRRF integration success from finished-fuel readiness.
Nitrification inhibition and acclimation test
respirometry, specific ammonia oxidation rate, sOUR, ammonia/nitrite/nitrate, pH, salinity, DOC, and UVT across dilution series
Defines whether HTL water can return to mainstream treatment or needs side-stream treatment.
Hydrochar P/metals/PFAS leaching
P speciation, ICP metals, pH-dependent leaching, TCLP-style screen, total fluorine, and beneficial-use boundary review
Determines whether hydrochar is a recovery stream, disposal stream, or source-control problem.
HTL aqueous BMP and digester ramp
BMP vials followed by continuous mesophilic co-digestion at rising HTL aqueous fractions
Measures methane upside, inhibition, TAN/VFA stress, and digestate quality.
Molecular marker ledger
Molecules that tell whether the plant is recovering energy or just moving burden
PFOS C8HF17O3S
- Priority
- 82.6
- AD
- 0
- Nitr.
- 38
- PFAS
- 100
PFOA C8HF15O2
- Priority
- 81
- AD
- 0
- Nitr.
- 36
- PFAS
- 100
Pyridine C5H5N
- Priority
- 66
- AD
- 20
- Nitr.
- 92
- PFAS
- 0
Pyrazine C4H4N2
- Priority
- 63.6
- AD
- 18
- Nitr.
- 86
- PFAS
- 0
Ammonia H3N
- Priority
- 60.3
- AD
- 42
- Nitr.
- 90
- PFAS
- 0
Sodium chloride ClNa
- Priority
- 54.6
- AD
- 16
- Nitr.
- 54
- PFAS
- 0
2-Pyrrolidinone C4H7NO
- Priority
- 54
- AD
- 26
- Nitr.
- 74
- PFAS
- 0
p-Cresol C7H8O
- Priority
- 53.4
- AD
- 28
- Nitr.
- 84
- PFAS
- 0
Phenol C6H6O
- Priority
- 52.8
- AD
- 32
- Nitr.
- 78
- PFAS
- 0
Hydrogen sulfide H2S
- Priority
- 50.4
- AD
- 54
- Nitr.
- 20
- PFAS
- 0
Water H2O
- Priority
- 48.8
- AD
- 50
- Nitr.
- 42
- PFAS
- 24
Hydrogen H2
- Priority
- 48
- AD
- 28
- Nitr.
- 0
- PFAS
- 0
Methane CH4
- Priority
- 40.5
- AD
- 96
- Nitr.
- 0
- PFAS
- 0
Acetic acid C2H4O2
- Priority
- 38.5
- AD
- 82
- Nitr.
- 24
- PFAS
- 0
Propionic acid C3H6O2
- Priority
- 37.9
- AD
- 78
- Nitr.
- 28
- PFAS
- 0
Carbon dioxide CO2
- Priority
- 34.1
- AD
- 62
- Nitr.
- 0
- PFAS
- 0
Phosphoric acid H3O4P
- Priority
- 32.9
- AD
- 8
- Nitr.
- 16
- PFAS
- 0
Highest marker priorities
PFAS and N-heterocycles sit beside methane and hydrogen because integration has two jobs
PFOS
persistent sulfonate PFAS marker for source-control and residual routing. Release priority 100; nitrification risk 38; product signal 84; source IDs integration-wrf-pfas-2025; integration-biosolids-pfas-2025.
PFOA
source-control and feed-water-char-product fluorine-closure marker. Release priority 100; nitrification risk 36; product signal 82; source IDs integration-wrf-pfas-2025; integration-biosolids-pfas-2025.
Pyridine
nitrification-inhibition and oil-nitrogen marker. Release priority 92; nitrification risk 92; product signal 70; source IDs integration-frontiers-aq-2026; integration-nitrogen-sequential-2022.
Pyrazine
water-soluble nitrogen heterocycle tied to treatment and product-quality gates. Release priority 88; nitrification risk 86; product signal 64; source IDs integration-frontiers-aq-2026; integration-sfc-hrms-2025.
Ammonia
aqueous TAN and digester/side-stream nitrogen marker. Release priority 90; nitrification risk 90; product signal 20; source IDs integration-part-iii-aqueous-2023; integration-pnnl-monetization-2024.
Sodium chloride
salinity, corrosion, extraction bias, and hydrotreating-equipment risk marker. Release priority 86; nitrification risk 54; product signal 76; source IDs integration-rti-hydrotreating-2022; integration-aqueous-recycle-2022.
2-Pyrrolidinone
polar nitrogen marker for diluted return-load and biological compatibility testing. Release priority 80; nitrification risk 74; product signal 38; source IDs integration-frontiers-aq-2026; integration-pnnl-aqueous-2017.
p-Cresol
protein-derived phenolic stress marker for biological compatibility. Release priority 84; nitrification risk 84; product signal 18; source IDs integration-frontiers-aq-2026; integration-ozone-bio-2025.
Full experiment ledger
Unselected routes still define follow-on experiments after the first WRRF package
PFAS and total fluorine closure
Urgency 104.7; route score 92.6. Keeps PFAS source control and residual routing visible before product or hydrochar claims.
Feed and phase closure campaign
Urgency 103.6; route score 92.6. Stops any plant-integration claim when the reactor mass balance is open.
Hydrotreating product-interface release assay
Urgency 99; route score 87.3. Separates WRRF integration success from finished-fuel readiness.
Nitrification inhibition and acclimation test
Urgency 98.2; route score 83. Defines whether HTL water can return to mainstream treatment or needs side-stream treatment.
Hydrochar P/metals/PFAS leaching
Urgency 97.8; route score 89.5. Determines whether hydrochar is a recovery stream, disposal stream, or source-control problem.
HTL aqueous BMP and digester ramp
Urgency 95.1; route score 81.2. Measures methane upside, inhibition, TAN/VFA stress, and digestate quality.
Ozone plus biological polishing dose response
Urgency 83.9; route score 81.4. Tests whether pretreatment reduces phenolics/N-heterocycles without an energy or byproduct penalty.
Electrochemical COD-to-H2 support run
Urgency 83.3; route score 82.4. Shows whether aqueous COD can support hydrotreating hydrogen rather than only adding treatment load.
integration-part-i-distribution-2022
Incorporating HTL into wastewater treatment, Part I: process optimization and product distribution
Product and element distribution source for carbon, nitrogen, phosphorus, oil, aqueous, hydrochar, gas, and energy recovery boundaries.
Open sourceintegration-part-iii-aqueous-2023
Incorporating HTL into wastewater treatment, Part III: aqueous phase characterization and on-site treatment
Aqueous-phase source framing WRRF treatment integration as a major HTL bottleneck.
Open sourceintegration-pnnl-aqueous-2017
Quantitative characterization of HTL aqueous byproducts from municipal wastes
PNNL source for organic acids, nitrogen compounds, oxygenates, inorganic species, and carbon losses in HTL water.
Open sourceintegration-pnnl-monetization-2024
Aqueous-phase treatment and monetization options for wet-waste HTL
PNNL TEA/LCA source for COD, nitrogen, fuel-gas, fertilizer, and aqueous monetization options.
Open sourceintegration-frontiers-aq-2026
HTL aqueous phase effects on activated sludge, nitrification, and UV disinfection
Activated-sludge compatibility source showing expected diluted loading can be manageable but nitrification and UV disinfection need site-specific checks.
Open sourceintegration-ad-energy-2026
HTL of sewage sludge for biocrude production and synergistic byproduct utilization in AD
Source for routing HTL aqueous phase and hydrochar into AD/resource-recovery integration rather than treating byproducts as waste only.
Open sourceintegration-ozone-bio-2025
Ozone pretreatment plus biological treatment of HTL aqueous phase
Source for ozone/biological treatment of HTL aqueous phase to reduce recalcitrant and inhibitory organic burden.
Open sourceintegration-aerobic-cotreatment-2025
Co-treatment of HTL aqueous phase in aerobic wastewater treatment systems
Source for aerobic co-treatment and biological compatibility constraints for diluted HTL aqueous phase.
Open sourceintegration-eco-pnnl-2025
Electrocatalytic oxidation of HTL aqueous phase for hydrogen and COD management
PNNL source for using electrochemical treatment to reduce aqueous COD while producing useful hydrogen/support energy.
Open sourceintegration-htl-wo-2025
Integrated HTL and wet oxidation for energy recovery from wastewater solids
Wet-oxidation integration source for heat/COD recovery branches when biological treatment is not enough.
Open sourceintegration-wao-pnnl-2025
Wet air oxidation of HTL aqueous phase for treatment and heat integration
PNNL source for continuous wet-air-oxidation treatment of wet-waste HTL aqueous phase.
Open sourceintegration-hydrochar-jclepro-2023
Hydrochar characterization and applications from sludge HTL
Hydrochar source for phosphorus concentration, leachability, and residual-use boundaries.
Open sourceintegration-p-recovery-2025
Phosphorus recovery from sludge hydrochar and HTL residues
Phosphorus-recovery source for treating hydrochar as a nutrient recovery branch with metals and contaminant boundaries.
Open sourceintegration-wrf-pfas-2025
WRF project on HTL aqueous integration and PFAS fate
WRF source for HTL aqueous integration into WRRF digestion processes and PFAS fate assessment.
Open sourceintegration-biosolids-pfas-2025
Municipal biosolids PFAS treatment literature review
PFAS source for source-control, treatment, residual, and product-release caution around biosolids.
Open sourceintegration-rti-hydrotreating-2022
Hydrotreatment of solvent-extracted municipal sewage-sludge biocrude
Hydrotreating source documenting chloride, catalyst, corrosion, yield, and product-quality issues for sludge biocrude.
Open sourceintegration-rsc-wet-waste-2026
Wet-waste HTL product slate TEA/LCA across marine fuel, diesel, and SAF
TEA/LCA source for keeping product slate, hydrogen demand, CI, and policy boundaries explicit.
Open sourceintegration-energy-htl-2026
Municipal sludge HTL energy recovery and process integration
Recent energy source for municipal-sludge HTL process integration and energy recovery constraints.
Open sourceintegration-acs-iecr-2024
Characterization of biocrude from HTL of municipal sewage sludge in a 500 mL reactor
Open ACS source for batch sewage-sludge HTL phase yields, water-soluble products, and inorganic partitioning.
Open sourceintegration-sfc-hrms-2025
SFC-HRMS characterization of sewage-sludge biocrude nitrogen and oxygen compounds
Molecular-forensics source for N-heterocycles and polar compounds that matter to both product and water integration.
Open sourceintegration-nitrogen-sequential-2022
Sequential extraction and characterization of nitrogen compounds after sewage-sludge HTL
Open nitrogen-forensics source for pyridinic/aromatic nitrogen compounds in sludge biocrude fractions.
Open sourceintegration-biogas-reforming-2026
Wastewater biogas reforming and hydrogen integration
Hydrogen-integration source for using WRRF biogas and methane systems in the fuel-upgrading boundary.
Open sourceintegration-materials-performance-2025
Materials and corrosion performance for wet-waste HTL and upgrading
Materials source for treating salts, H2S, chloride, and oxygenated water as pressure-boundary and hydrotreating risks.
Open sourceintegration-aqueous-recycle-2022
Aqueous phase recycling in sewage-sludge HTL
Aqueous recycle source for yield uplift, heavy-metal enrichment, and pollution redistribution risks.
Open sourcethe sewage-to-fuel plan is not integration-ready until HTL aqueous phase, nitrification, anaerobic digestion, PFAS fate, hydrochar handling, and hydrotreating release are tested on the same site basis. Modeling basis: one municipal WRRF receiving 1000 kg dry sludge equivalent per HTL integration case. Selected package: PFAS source-control and fluorine closure; Feed-to-product phase closure front end; Hydrochar phosphorus and metals recovery; Hydrotreating and offsite product interface; Nitrification protection sidestream gate; HTL aqueous phase to mesophilic AD.