COMPOSITION
COMPUTATIONAL FORMULATION STUDY
LIVE COMPUTATIONAL EXAMPLEBio-Based Rigid Packaging Tray
Computational Formulation Screening
Explore predominantly bio-based polymer formulations for a rigid tray by balancing composition, conservative stiffness estimates, density, bio-based content, a configurable raw-material cost scenario and preliminary processing constraints.
LIVE COMPUTATIONAL EXAMPLE
This computational study identifies candidates for experimental validation. It does not certify material performance, food-contact compliance, biodegradability or industrial manufacturability.
RESULT / COMPUTED
From formulation space to laboratory priorities
ChemNexum identified a set of computationally promising candidates under the selected objectives and constraints. These candidates should be treated as priorities for experimental validation.
014,575
Generated
02491
Feasible and evaluated
0321
Pareto optimal
048
Recommended
053
Laboratory priority
SCOPE / 1 WT%
What the benchmark actually did
The complete one-percentage-point composition space was enumerated within the configured bounds. Every retained candidate passed exact mass balance and data-completeness checks before multi-objective comparison.
RESOLUTION
HARD CONSTRAINT
HARD CONSTRAINT
INPUT / VERSIONED
Material system and bounds
| Component | Role | Range | Reference inputs used |
|---|---|---|---|
| PLA — Luminy L175 reference grade | Base polymer | 55–90 wt% | BIO · ρ · E · T · € |
| PHBV — ENMAT Y1000 reference family | Secondary biopolymer | 0–25 wt% | BIO · ρ · E · T · € |
| Microcrystalline cellulose | Cellulosic reinforcement | 0–20 wt% | BIO · ρ · E · € |
| ATBC — configurable reference grade | Plasticizer | 0–8 wt% | BIO · ρ · € |
| Compatibilizer — user-supplied component | Compatibilizer | 0–4 wt% · FIXED 0% | Disabled until component-specific data are supplied |
EVIDENCE / CLASSIFIED
Evidence and result classes
Exact calculations
Composition, bio-based content and raw-material scenario cost are computed directly from the versioned inputs.
Engineering estimates
Supported physical quantities are reported as conservative engineering estimates under declared assumptions. The calculation protocol is versioned and confidential; evidence class, sources and limitations remain visible.
Not currently modelled
Unsupported properties remain absent. No result is substituted when the available evidence is insufficient.
PARETO / 4 OBJECTIVES
Pareto projection: cost versus conservative stiffness
This chart is a projection of a multidimensional Pareto space. No single point is objectively best without project preferences.
RECOMMEND / DIVERSE
Eight deliberately diverse candidates
Pareto optimality and the preference-weighted score are separate. Diversity selection avoids presenting a group of nearly identical formulations.
| Candidate | Composition | Bio-based | Est. cost | Est. density | Lower modulus bound | Validation priority |
|---|---|---|---|---|---|---|
BF-RPT-0002-03396Inspect candidate → | PLA 80% MCC 20% | 100.00% | € 2.320/kg | 1,290.3 kg/m³ | 3,905.5 MPa | LAB PRIORITY |
BF-RPT-0002-04575Inspect candidate → | PLA 90% PHBV 10% | 100.00% | € 2.625/kg | 1,241.0 kg/m³ | 3,496.9 MPa | LAB PRIORITY |
BF-RPT-0002-04530Inspect candidate → | PLA 90% PHBV 1% MCC 9% | 100.00% | € 2.409/kg | 1,262.2 kg/m³ | 3,667.3 MPa | LAB PRIORITY |
BF-RPT-0002-04560Inspect candidate → | PLA 90% PHBV 5% MCC 5% | 100.00% | € 2.505/kg | 1,252.7 kg/m³ | 3,588.8 MPa | RECOMMENDED |
BF-RPT-0002-04071Inspect candidate → | PLA 85% MCC 15% | 100.00% | € 2.353/kg | 1,277.3 kg/m³ | 3,792.3 MPa | RECOMMENDED |
BF-RPT-0002-04368Inspect candidate → | PLA 88% MCC 12% | 100.00% | € 2.372/kg | 1,269.7 kg/m³ | 3,728.6 MPa | RECOMMENDED |
BF-RPT-0002-04547Inspect candidate → | PLA 90% PHBV 3% MCC 7% | 100.00% | € 2.457/kg | 1,257.4 kg/m³ | 3,627.5 MPa | RECOMMENDED |
BF-RPT-0002-04569Inspect candidate → | PLA 90% PHBV 7% MCC 3% | 100.00% | € 2.553/kg | 1,248.0 kg/m³ | 3,551.3 MPa | RECOMMENDED |
REJECTION / REAL COUNT
Why candidates were not evaluated
4,084Missing stiffness input for an active component
UNSUPPORTED / EXPLICIT
Not currently modelled
Tensile strength, elongation at break, impact response, permeability, heat-deflection temperature, industrial thermoformability, compostability, biodegradation time, food-contact compliance, migration and shelf life.
INTERPRETATION / VERIFIED INPUT
Research interpretation of verified results
The run identified 491 feasible candidates from 4575 generated candidates; 4084 were rejected because stiffness input was missing. Of 21 Pareto-optimal candidates, 8 are supplied as recommended and 3 have LAB_PRIORITY. All 8 supplied candidates are Pareto-optimal, meaning each represents a non-dominated trade-off within the evaluated objectives. This is distinct from weighted preference: BF-RPT-03396 has the highest supplied weighted score, 85.776654, under the stated weights, but that does not establish universal superiority or experimental performance. The result is a computational screening interpretation, not scientific evidence, and laboratory validation is required.
Trade-offs
- All supplied recommended candidates have calculated bio-based content of 100%, so differentiation within this set comes from estimated cost, estimated density and estimated elastic-modulus bounds rather than that objective.
- BF-RPT-03396 combines a weighted score of 85.776654, estimated cost of 2.32 EUR/kg and estimated elastic-modulus bounds of 3905.461221–4455.135135 MPa. Its processing compatibility is INSUFFICIENT_DATA because mcc data are missing.
- BF-RPT-04575 has processing compatibility marked POTENTIALLY_COMPATIBLE and no listed missing component-processing input, but its weighted score is 56.901662. Potential compatibility is not proof of manufacturability.
- Across the supplied sensitivity results, mcc_percent is positively associated with estimated elastic-modulus lower bound and estimated density, while phbv_percent is positively associated with estimated cost. These correlations describe the computational candidate set and do not establish causation or measured behavior.
- Prices are scenario inputs rather than intrinsic properties and exclude processing, logistics and commercial terms. Density and elastic-modulus values are engineering estimates based on simplifying assumptions.
Next steps
- Prioritize laboratory validation of BF-RPT-03396, BF-RPT-04530 and BF-RPT-04575, consistent with their supplied LAB_PRIORITY status.
- Experimentally test the objective properties and the unsupported application-relevant properties before drawing performance conclusions.
- Resolve missing mcc processing information before interpreting processing compatibility for candidates containing mcc.
- Validate processing behavior experimentally; neither POTENTIALLY_COMPATIBLE nor INSUFFICIENT_DATA establishes manufacturability.
- Reassess weighted preference if project priorities or scenario prices change, while keeping weighted ranking distinct from Pareto optimality.
Uncertainties
- Elastic-modulus bounds are first-order engineering estimates, not measured compound properties. They assume idealized homogeneous phases without measured corrections for interfaces, orientation or dispersion.
- Estimated density neglects volume change on mixing.
- Blend miscibility and plasticizer phase behavior have not been established for the reference system.
- Processing compatibility is an engineering estimate. Missing mcc processing information affects every supplied candidate containing mcc.
- Computational robustness of 100% does not replace experimental validation or establish real-world performance.
- The supplied sensitivity correlations are screening relationships within the computational result and require experimental confirmation.
Missing data
- estimated_tg is unavailable because the versioned thermal-estimation protocol was not enabled.
- Unsupported properties are tensile_strength, elongation_at_break, impact_resistance, oxygen_permeability, water_vapour_permeability, heat_deflection_temperature, industrial_thermoformability, compostability, biodegradation_time, food_contact_compliance, migration, shelf_life and estimated_tg.
- Processing-interval data for mcc are missing where identified by the candidate records.
- No laboratory measurements are supplied for the candidate compounds.
SOURCE / TRACEABLE
Reference data and provenance
Scientific and technical inputs are stored independently from the configurable cost scenario. Contradictory or missing values are not silently averaged or completed.
ChemNexum public benchmark cost scenario
ChemNexum · 2026
Open source record ↗Assessment of indirect declaration techniques for total bio-based content
KBBPPS research project · 2017
Open source record ↗Acetyl Tributyl Citrate product properties
Asahi Kasei Finechem
Open source record ↗Safety re-evaluation of celluloses E 460(i) and E 460(ii)
European Food Safety Authority · 2018
Open source record ↗Experimental determination of cellulose microcrystal modulus and density
Journal of Polymer Science · 2019
Open source record ↗GLOPACK material selection and characterization report
GLOPACK research project · 2021
Open source record ↗Properties and biodegradation behaviour of PHBV composites
Polymers / PubMed Central · 2018
Open source record ↗Biobased and biodegradable materials for food packaging applications
Wageningen Food & Biobased Research · 2021
Open source record ↗PHBV processing study for the ENMAT Y1000 material family
Polymers / PubMed Central · 2018
Open source record ↗Luminy L175 PLA — Product Data Sheet
TotalEnergies Corbion · 2022
Open source record ↗VALIDATE / 3 CANDIDATES
Proposed laboratory-validation programme
Three diverse computational candidates were placed in a preliminary validation batch. Appropriate laboratory standards must be selected for the intended application.
- Compound preparation
- Extrusion or mixing
- Sample preparation
- Dimensional inspection
- Density measurement
- Tensile testing
- Elastic modulus measurement
- Elongation at break
- Thermal characterization
- Processing observations
- Tray-forming trial
- Visual and structural defect inspection
PROVENANCE / REPRODUCIBLE
Reproduce and audit the run
- Run ID
- CNX-RPT-20260829-122857-E8E494
- Protocol
- CNX-BIOFORM-RPT v1.0.0
- Reference dataset
- CNX-RPT-REF-2026.08
- Cost scenario
- CNX-RPT-PRICE-2026.08
- Reproducibility seed
- 20260829
- Input fingerprint
1243e8bd9fd391d5b350…
CHEMNEXUM / ENGINEERING
Turn a larger design space into a smaller experimental programme.
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