UL.Ugwiyeon Lee (Lyul Lee)RESEARCH & SCIENTIFIC SOFTWARE
English

CHEMICAL ENGINEERING · SCIENTIFIC SOFTWARE

Physical models.
Traceable evidence.

Scientific software for hydrogen safety, process engineering, and reproducible research.

Ugwiyeon Lee / Lyul LeeKorea Gas Safety CorporationRepublic of Korea
01 / About

About the researcher

I am Ugwiyeon Lee (Lyul Lee), affiliated with Korea Gas Safety Corporation in the Republic of Korea. I develop scientific software at the intersection of chemical engineering, process safety, and computational research. My work turns physical models and research evidence into tools whose assumptions, inputs, and limitations can be inspected.

My public portfolio spans several scales: dynamic hydrogen-refuelling equipment, liquid-hydrogen networks and PSA/VPSA separation; ammonia supply-system screening; process-signal monitoring, human reliability and risk-based inspection; biomethane techno-economic and partial environmental analysis; release, pool, dispersion, and fire analysis; document-grounded safety assistants; atomistic hydrogen energetics; and quantum-computing methods for probability estimation and cryogenic-materials research. I connect these areas through explicit model contracts and reproducibility records rather than treating a calculated number as a complete engineering conclusion.

I focus on traceable scientific computing: mass and energy accounting, numerical convergence, comparison with reference implementations, independent experimental checks, and versioned data provenance. I distinguish software verification from physical validation, historical model reproduction from new extensions, and simulator results from real-device measurements. Where the evidence is incomplete, I aim to make that boundary visible.

02 / Research

Research directions

From equipment dynamics to atomistic behaviour, connected by explicit assumptions and reproducible evidence.

01

Dynamic equipment & processes

Dynamic hydrogen networks, PSA/VPSA separation, and biomethane process/TEA studies.

02

Release & atmospheric dispersion

Source handoff, liquid-hydrogen pools, and SLAB / DEGADIS model families.

03

Monitoring, human factors & risk

Signal monitoring, human reliability, risk-based inspection and document-grounded safety explanations.

04

Materials & quantum methods

Atomistic hydrogen energetics, cryogenic refrigeration, and resource-aware quantum studies.

03 / Software

Open research software

32 public projects. Explore the models, tools, and research archives behind the work.

32 projects shown

Process & risk01

Monitoring Diagnostics Toolkit

monitoring-diagnostics-toolkit

Equipment-specific Python monitoring from explicit SI temperature, pressure, flow, inventory and position sensors. Mass/heat balances, resistance, membrane permeability, normal-performance residuals and causal alarms return validity, decision reasons and provenance. Eleven CLI diagnostic kinds complement additional Python APIs and optional pinned project adapters.

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  • Python 3.11+, NumPy core, import equipment_diagnostics, MIT original code; research Alpha 0.17.1 is available as source and a Zenodo archive. PyPI 0.17.1 and the GitHub release are now public; upstream records a fresh installed-package smoke check without new measured fault validation. Raw data, external engines and fitted corpus profiles are separate.
  • Evidence and limits: 286 software/physics tests and seven scoped object integrations are reported upstream, not rerun here. An alarm is neither fault probability nor confirmed root cause. Reused heat-pump gains depend on a 0.3 K between-session difference; synthetic ±0.3 K normal offsets caused 99.28% alarms. Fault specificity, independent equipment transfer and several modules’ measured fault truth remain unresolved; no universal accuracy or certified safety operation is claimed.

Zenodo 0.17.1

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Process & risk02

PlantDesign Toolkit

plantdesign-toolkit

Research-alpha process plant design, equipment screening, economic assessment and environmental accounting through 67 explicit calculation methods. Python SDK, CLI and local JSON HTTP APIs support SQLite histories, calculation graphs, scenarios and reuse; DWSIM is a separately installed optional engine.

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  • Python 3.11+, import plantdesign, GPL-3.0-only with required DWSIM-derived model notices. Version 0.11.0 is public; ordinary calculators require no third-party runtime dependency.
  • Recorded verification reports 364 tests on Windows/Ubuntu Python 3.11/3.12 and installed-package checks across all 67 methods. These were not rerun here. The 44 organizing families are not additional calculators. Prices, coefficients and factors in examples are assumed inputs; source-qualified project data, detailed physical design and complete environmental boundaries remain necessary. No design approval, full LCA, permitting or investment/site qualification is established.

PyPI 0.11.0 · GitHub · Zenodo DOI

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Process & risk03

RotorVibe

rotorvibe

Composable Python vibration analysis for rotating machinery: calibrated waveform blocks, FFT/PSD and envelope spectra, bearing-frequency markers, scoped normal references and inspectable fault candidates. NumPy APIs accept replaceable providers, stages and sinks; the local dashboard is optional.

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  • Python 3.11+, MIT original code; Alpha 0.1.0a5 is publicly available. Raw data and trained rig-specific profiles are acquired separately; standards limits must be supplied by the caller.
  • Evidence and limits: the 99.82% result was fault-only on the same apparatus/bearing/severities, with no new healthy test. New-bearing and independent-rig transfer failed; the strict API held all 580 new windows. This does not establish a zero false-alarm rate, field diagnosis, remaining-life prediction or automatic shutdown authority. Public software checks are distinct from the historical private 547-check count and were not rerun here.

PyPI 0.1.0a5 · GitHub · Zenodo 0.1.0a5 - 0.1.0a5 update: stricter profile/numeric/decision contracts, acquisition quality and scoped normal calibration, measured-speed angle experiments, bounded queues, detached stage/sink results, an optional pinned process-monitoring bridge, hashed profiles, power-conserving PSD history and reviewed caller rules. Life estimation now requires explicit experimental opt-in. Upstream reports 224 selected installed-wheel tests; no new measured classification or field-life qualification follows. A 48 kHz/four-channel burst still missed its 250 ms latency budget 17 times. See the release record.

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Process & risk04

Pipeline Safety Toolkit

pipeline-safety-toolkit

Composable pipeline engineering research tools for flow, thermodynamics, structural response, damage, metrology and risk exchange, with explicit units, clocks, provenance and replaceable providers.

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  • Python 3.12+, MIT original code, import pipeline_integrity. PyPI 0.1.0a1 and Zenodo archive are public; external engines/data retain separate requirements. The catalog maps 223 methods to 304 APIs, not 304 independently validated solvers.
  • Recorded evidence: bounded independent physical profiles cover 198/223 methods; 25 remain pending and four empirical acceptance failures remain. The portable installed-wheel subset reports 276 passes. Full-style lint findings remain unresolved. These upstream checks were not rerun here and do not establish field safety or standards certification.
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Process & risk05

H2Physics

h2physics

Composable Python research models for hydrogen production, storage, transfer and safety, with replaceable calculation objects and explicit physical-state and time-series contracts.

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  • Capabilities: thermodynamics, equipment and finite transfer, hydride/adsorption storage, electrochemistry and separation, material permeation/diffusion, release histories, and facility/safety interfaces. Optional adapters connect specialist engines such as CoolProp, Cantera, LH2DT, PSA-Dyna and HyRAM+; native dependencies and their licences must be acquired separately.
  • Architecture and use: ordinary Python objects, functions and arrays let researchers replace parameters and providers without a web service. SI units, material/phase identity, energy references and aligned clocks are explicit; provider failures do not silently substitute different physics. The catalog has 82 entries and verification campaigns cover 78 scoped topic families, neither a count of independent equations nor proof of complete qualification.
  • Recorded evidence: selected input, formula, boundary, regression and connection campaigns are documented. Four conditional measured-data holdouts cover effective permeance, normalized hydride reaction curves, PEM polarization voltage and fixed-coefficient nozzle flow. They use different metrics and cannot form one accuracy score; the nozzle comparison reports about 29.8% mean absolute relative error. Full physical qualification remains unestablished, with rejection-only and blocked native connections retained explicitly. These calculations were not rerun for this portfolio.
  • Release and reuse: 0.2.0 Alpha is published on GitHub with wheel/source assets; PyPI 0.2.0 and the Zenodo DOI software archive are now public. Registry publication and DOI metadata were checked; installation smoke tests are reported upstream and were not rerun for this profile. Python 3.12+ and Apache-2.0 original code; external observations, engines and reference documents retain separate terms and are excluded from the distributions. See the quickstart, comparison report and publication status.
  • Published extensions: 0.2.0 extensions add indoor accumulation and conditional ignition-delay peaks, FA/DDT screening, mechanical expansion and weak-wave loads, linear structural response, thermal cycles/exergy, solid redox equilibrium, electrode metrics and a coupled passive autocatalytic recombiner (PAR). These are included in the published 0.2.0 release; optional providers remain separately required. Upstream reports 139 distinct focused checks completed across runtime profiles, including installed-wheel checks; a separate broader replay retains 61 environment/artifact failures. These are scoped software checks, not new experimental or facility qualification, and were not rerun here.
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Process & risk06

Hydrogen Station Simulator

hydrogen-station-sim

A physics-based hydrogen-refuelling-station digital-twin prototype that connects equipment dynamics, fueling, faults, safety logic, and monitoring.

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  • Capabilities: storage mass, energy and wall-temperature dynamics; a three-stage compressor with intercooling; three-bank cascade dispatch; valves, precooling and hose inventory; normal control and independent safety logic.
  • Interface and integration: FastAPI simulation jobs, 3D monitoring, trends and incident exercises; outputs for 82 HAZOP sensor tags; SAGA-PY explanation APIs and a HyRAM+ consequence bridge.
  • Evidence boundary: component and public-data evaluations are documented separately. Gas-detector tags include virtual zone proxies. This is a modelling and training prototype, not a certified physical controller or a claim of full-loop field validation.
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Process & risk07

LH₂ Equipment Models

lh2dt_models

Composable, first-principles liquid-hydrogen equipment and process-network models for Python. Explicit thermodynamic states and mass/energy flows let researchers connect replaceable components into steady or dynamic networks.

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  • Capabilities: storage tanks, cryogenic heat transfer, valves, pipes, vaporizers, reliquefiers, pumps, compressors, vent stacks and instrumentation.
  • Architecture: property packages, two-port components, links, networks and a sensor/HART observation layer; public-reference benchmarks, observation-loading and blind-validation documentation.
  • Use: engineering studies, digital-twin prototyping and model-in-the-loop work. The distribution is lh2dt_models, with lh2dt and lh2dt_models import namespaces. Validation remains specific to each component and benchmark.
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Process & risk08

PRISM

prism

Process Risk Integration and Scenario Modeling connects process state, HAZOP deviations, literature-based initiating frequencies, equipment release histories, dispersion and conditional facility-risk views.

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  • Capabilities: scenario orchestration and a traceable ledger for operating mode, input origin, frequency evidence, release history, weather, ignition, population, protection and consequence output.
  • Architecture: process and consequence models remain independent providers. Measured and predicted states are distinguished; missing accident-source information is not silently inferred from normal operating flow.
  • Use and limits: the prism-risk package provides the prism CLI, standard-mode templates and public LH₂ backend documentation. A completed calculation chain is not proof of a complete facility QRA or regulatory certification.
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Process & risk09

PRISM-DynaSense

prism-dynasense

A local research application for time-dependent hydrogen-release and thermal-exposure screening, using PRISM dose/probit functions and direct-model Sobol sensitivity analysis.

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  • Calculation: pressurized gas release, delayed ignition, upstream isolation, residual downstream release, and point-source radiation within a declared assessment horizon.
  • Outputs: an offline dashboard, time histories, raw sensitivity samples, convergence diagnostics, input/dependency hashes, and PNG/SVG figures.
  • Boundary: one supported substance and scenario in v0.1.0. Conditional harm probabilities and sensitivity indices do not establish annual facility risk or experimental validation. The exported dashboard displays results; inputs are changed through JSON and the CLI.
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Process & risk10

PSA-Dyna

psa-dyna

PSA-Dyna is a physics-based, one-dimensional, non-isothermal, multicomponent PSA/VPSA model. It resolves adsorption fronts, pressure equalisation, thermal waves and valve switching, then prepares cycle-average process streams only when the applicable numerical and evidence gates permit release.

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  • Physics and numerics: finite-volume packed beds, Ergun pressure-flow closure, competitive dual-site Langmuir equilibrium and LDF kinetics, gas/solid/wall energy balances, compressible valves, and optional Peng–Robinson properties. Multiple beds and cycle schedules, stiff integration, sparse Jacobian structure and checkpoint/restart support numerical research.
  • Evidence: the public validation summary reports that the Wang single-bed breakthrough figure comparison passes the declared composition, temperature, mesh, time-step and conservation gates. This does not validate cyclic four-bed VPSA or an industrial PSA design; the S-015 candidate remains a numerical design screen, and the Boer biogas cycle track remains blocked by apparatus-response identification.
  • Process integration: a guarded DWSIM contract carries cycle-average FEED, PRODUCT and TAIL streams with thermodynamic state, enthalpy and provenance. The interface is implemented, but automatic DWSIM release and industrial-design qualification remain closed. A single completed cycle is not cyclic steady state.
  • Research continuity: the research handoff, machine-readable research state and S-015 applicability supplement distinguish completed work, failed approaches and open validation/design gates.
  • Relationship: a reusable dynamic separation model, distinct from the psa-qae-resource-audit archive of a particular engineering probability event and hardware probe. See the physics, validation and DWSIM bridge documentation.
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Process & risk11

Process Monitoring Toolkit

process-monitoring-toolkit

A composable Python research framework for turning process signals into anomaly scores, fault evidence and monitoring events. It separates signal quality, statistical novelty, known-fault classification and physical explanation.

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  • Capabilities: rules, statistical and subspace methods, classical machine learning, temporal/graph/neural models and CoolProp residuals share an explicit signal contract. Causal windows, independent threshold calibration, validity masks and elapsed-time alarm policies preserve the meaning of an output.
  • Evidence: the release documents 72 named configurations, six official UCI archives, 117 passing local tests and 31 exploratory benchmark runs. Configurations are not 72 independently invented algorithms, and dataset-specific scores are not a universal detector ranking. See the benchmark results.
  • Integration and limits: adapters cover station, LH2DT, PRISM, SAGA and PSA boundaries, with actual object checks and pinned schemas distinguished from live-service tests. Invalid observations are not healthy operation; an anomaly is not a proven root cause or a calibrated accident frequency. Integration evidence records scope and known mismatches.
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Process & risk12

Process Risk Consequence Toolkit

process-risk-consequence-toolkit

An independent, typed consequence-screening and dense-gas research toolkit with dependency-traced workflows, Python/CLI contracts and optional HTTP interfaces.

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  • Scope: 23 registered calculations cover source/inventory screening, passive Gaussian dispersion, fire/explosion effects, exposure/dose/probit and conditional risk. Optional native SLABx histories and a shared coupled 1D layer are separate routes; the latter is isothermal, fixed-width and vertically mixed, not a validated thermal or two-layer replacement.
  • Reproducibility: calculation receipts preserve context, evidence, source hashes and dependency traces. Synthetic examples and validation records separate software conservation/refinement checks from field validation. See the manual.
  • Availability: Zenodo 0.1.0 and PyPI 0.1.0 are published; the upstream record documents fresh-environment installation checks. The pinned optional SLABx 1.0.8 engine is not currently available from PyPI; the dense extra cannot be installed from PyPI alone. Native-engine skips in public CI do not reproduce the local native tests.
  • Independence and rights: original work is Apache-2.0. This is not an official or endorsed CCPS/AIChE product; the legacy ccps_consequence import is a compatibility identifier. Purchased standards, books and external engine sources are excluded.
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Safety knowledge13

SAGA-PY

saga-py

A Python/FastAPI assistant for Korean gas standards, law and HAZOP analysis, supporting standalone document-grounded chat and dedicated station-conversation and selected-sensor APIs.

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  • Capabilities: document indexing and retrieval, evidence validation, term aliases, and Korean/English operation. Korean regulatory retrieval and English NREL/HIAD libraries use distinct language paths.
  • Integration: provides an advisory explanation layer for calculated process and sensor context from the independent hydrogen-station simulator.
  • Requirements and limits: grounded answers require a lawful local document corpus and provider credentials. The public release excludes private PDFs and indexes. Outputs support analysis and training; they do not control physical equipment or replace official regulations.
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Safety knowledge14

SAGA-STS

saga-sts

The earlier Java/Spring Boot SAGA implementation, preserved as a separate source repository for reproducibility and further development.

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  • Stack: Java 21, Spring Boot, Spring AI, Apache Tika, Lucene/Nori Korean retrieval, PostgreSQL/pgvector and Ollama, with HAZOP/LPG modules and a web interface.
  • Contents: source, tests, Gradle wrapper, dictionaries and a PDF.js viewer. Private documents, databases and indexes are excluded.
  • Relationship: its runtime and APIs differ from SAGA-PY; it is not a drop-in replacement or a validated live-station safety controller.
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Sources & dispersion15

PlumeSwift

plumeswift

Modular Python research tools for 3D wind fields around terrain/obstacles and Lagrangian gas-release dispersion, with selectable turbulence, integration, boundary and collection components. Includes experimental liquid-hydrogen equilibrium properties and buoyancy/drag coupling, referencing QES v2.3.1.

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  • Previously QESx; now published as PlumeSwift 0.1.0a4 on PyPI, GitHub and Zenodo. Python 3.11+, module/CLI plumeswift. QES-derived code is GPL-3.0-only; glibc-derived numerical components retain LGPL-2.1-or-later, with upstream and third-party notices. Acceleration, thermodynamics, GIS/GPU and visualization are optional and require compatible environments.
  • Includes a packaged synthetic LH₂ example and optional offline 3D concentration views. The FFI workflow reads measurements locally from a user-supplied official report; the report and measured sensor records are outside the software distribution.
  • Recorded evidence: seven FFI conditions and 210 sensors showed agreement among sequential and parallel Python concentration/mass-balance paths. Measured-concentration RMSE was 1.9843 percentage points, with only 2/9 sensors whose measured means were at least 4 vol% captured. These calculations were not rerun here. Complete upstream feature parity remains unfinished, and the reported timings used differing output workloads.

PyPI 0.1.0a4 · GitHub 0.1.0a4 · Zenodo DOI

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Sources & dispersion16

SLABx

slabx

A Python reimplementation of the SLAB dense-gas dispersion model, with inspectable inputs, coefficients and concentration post-processing.

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  • Capabilities: evaporating pools, horizontal and rising vertical jets, instantaneous releases, and the original plume-to-puff transition.
  • Extensions: optional rainout, finite-rate evaporation, added mass, ground heat transfer and real-fluid properties are separated from the reproduction path.
  • Evidence: compared with the original Fortran and evaluated against 38 field and wind-tunnel trials. Some observation data must be obtained separately; applicability follows the documented physical assumptions and benchmark conditions.
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Sources & dispersion17

SLABx-LH₂

slabx-lh2

Liquid-hydrogen source physics and applicability diagnostics built around the SLABx plume/puff core, intended for rapid scenario screening within stated limits.

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  • Capabilities: cryogenic source handoff, thermodynamic extensions, ground interaction and routing checks; documents solid–vapour water treatment below the triple point and fusion-enthalpy corrections.
  • Evidence: the current paper configuration uses seven FFI tests and 210 records. Those records are not 210 independent experiments, and reproducing them requires a separate research workflow and inputs.
  • Relationship: complements the base slabx model and offers an optional LH2PoolX adapter. Package, archive and research configurations must be distinguished when reproducing results.
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Sources & dispersion18

DEGADISx

degadisx

A Python reimplementation of EPA DEGADIS 2.1 that deliberately retains the legacy thermodynamic and numerical route.

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  • Capabilities: steady/transient ground-level releases, pressurised jets, input-deck readers and jet-touchdown handoff to the ground model.
  • Source contract: SourceLedger and SourceState preserve resolved source-plane mass flows, area and time history. Unresolved liquid fractions are rejected; upstream flash, deposition and pool physics must be supplied separately.
  • Evidence and scope: reproduction checks use the EPA reference distribution and benchmark listings. DEGALI research extensions are excluded; an optional pool adapter does not change the original dispersion physics.
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Sources & dispersion19

DEGALI

degali

Dense Gas Dispersion for Liquid Hydrogen combines a verified DEGADIS compatibility path with opt-in cryogenic-hydrogen research extensions.

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  • Capabilities: steady/transient dispersion, receptor dose, jet-to-ground workflows, flashing, buoyant trajectories, air condensation/freezing, component enthalpy and ground interaction.
  • Evidence: EPA/Fortran checks and PRESLHY/FFI-DNV assessments are recorded in separate evidence lanes. Peak and time-mean concentration operators are not merged into one accuracy score.
  • Status: alpha research software. Experimental 3D and obstacle-related numerical work has explicit conservation, closure and convergence limits; numerical checks do not constitute independent field validation or regulatory qualification.
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Sources & dispersion20

LH2PoolX

lh2poolx

An evidence-qualified, quasi-steady LH₂ pool source term for a declared time window, supplying upstream inputs to dispersion calculations.

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  • Two routes: a release/pressure/declared-deposition calculation, or conditional evaporation from an observed or declared pool footprint.
  • Physics: isenthalpic flash, liquid reaching the ground, conduction-limited evaporation with a critical-heat-flux cap, and an equilibrium-area balance.
  • Boundary: does not predict unknown impact footprints, deposition fractions or transient pool inventory. Source assumptions, route, version and status must accompany the result.
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Sources & dispersion21

DynamicLH2PoolX

DynamicLH2PoolX

A time-dependent model of LH₂ spreading and evaporation after a declared liquid inflow has reached a horizontal surface.

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  • Capabilities: axisymmetric shallow-layer spreading, wet-contact evaporation, liquid inventory and an auditable mass balance, driven by an explicit DeclaredInflow history.
  • Evidence: restricted Stage C component checks include conservation/refinement studies and JUEL/HSE comparisons. The full HSE expansion/retraction trajectory is not claimed as reproduced.
  • Boundary: jet impact, splashing, slopes, drains, barriers, complex terrain and atmospheric dispersion are outside the qualified scope. The historical quasi-steady path is retained; substituting dynamic results into earlier FFI work requires a separate coupling study.
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Fire & tanks22

PIFIRA

pifira

A toolkit for pressure-based inverse fire heat-input and effective-area analysis, with evidence-gated LH₂ thermodynamic utilities.

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  • LPG workflow: infer heat input from closed-vessel pressure rise before relief, estimate effective flame-contact angle/height/area, and calculate heat flux using pressure and wall-temperature histories.
  • LH₂ workflow: ortho–para thermodynamics, state-point and pathwise composition screens, published conversion kinetics and a CoolProp HEOS nozzle closure.
  • Evidence: original validation sources and comparison limits are documented. Experimental and validation datasets are not redistributed in the repository or package.
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Fire & tanks23

LH₂ PSV / TNO Risk

lh2-psv-tno-risk

A research record and lightweight post-processing package linking LH₂ tank self-pressurisation, pressure-relief venting and conditional consequence indicators.

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  • Calculation chain: heat ingress → self-pressurisation → binary PSV opening/closing and vent history → flash/outlet thermal state → TNO-aligned jet-fire and dispersion routing indicators.
  • Public tools: load published results, calculate flash-equivalent mass and conditional risk area, classify dispersion routes and regenerate five manuscript figures from saved ledgers.
  • Boundary: the complete upstream tank and internal TNO solvers are not redistributed. This is a citable research/post-processing record, not a design-certified PSV sizing tool.
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Ammonia systems24

Ammonia Supply Risk

ammonia-supply-risk

A compact Python package publishing the reproducible core screening examples from an ammonia supply-system study.

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  • Capabilities: uncertain damage-proxy comparisons for ten materials, explicitly declared material/weld/environment/inspection multipliers, and allocation of one initiating frequency across mutually exclusive protection paths.
  • Reproduction: seeded NumPy sampling, evidence qualifications and source identifiers, existing API tests, and an archived seven-output Sobol summary.
  • Boundary: material rankings are conditional proxies, not observed annual leak rates. Calibrated frequencies need exposure/failure/inspection evidence; the package does not contain a complete ammonia source, dispersion, consequence, or facility-QRA solver.
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Materials & quantum25

Materials Corrosion Toolkit

materials-corrosion-toolkit

Independent Python modules for materials, corrosion, electrochemistry, diffusion, structural integrity, fabrication/welding and inspection, with strict input, unit, evidence and result-status contracts.

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  • Python 3.11+, MIT original code, import matintegrity; source metadata identifies research Alpha 0.1.0a1. PyPI 0.1.0a1, the GitHub release and Zenodo archive are now public; registry availability and DOI metadata were checked. Optional scientific/property providers and external data require separate installation and rights.
  • Recorded limits: 757 registered APIs include data/workflow tools, with 63 core calculation groups; 230/232 audited core APIs computed and two await external evidence. Installed-wheel numerical checks report 59 passes; 885 Ruff findings and one full-example-coverage check remain unresolved. Counts overlap and are not independent physical validations. No automatic design approval, failure probability from deterministic damage, or field qualification is claimed; checks were not rerun here.
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Materials & quantum26

Hydrogen Local Energetics

hydrogen-local-energetics

A reproducibility archive for local hydrogen energetics and lattice-controlled mobility, connecting DFT and machine-learning-potential outputs to traceable analysis.

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  • Contents: 32 Quantum ESPRESSO input/output pairs, archived MACE-OMat-0 and CHGNet arrays, analysis tables, figure scripts and the exact pseudopotentials used.
  • Reproduction: figures use archived tables and arrays without requiring external model weights. Registries and checksums identify model and pseudopotential provenance.
  • Limit: the dedicated CHGNet NEB generation script was not retained. Archived paths, barriers, cell definitions and method records support inspection, but figure regeneration is distinct from rerunning every original calculation.
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Materials & quantum27

QSafety QAE

qsafety-qae

A research package for quantum amplitude estimation on finite-mixture safety and reliability probability models.

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  • Capabilities: exact weighted probabilities, classical Monte Carlo and ideal maximum-likelihood QAE comparisons at equivalent oracle-query budgets; Qiskit state preparation, Grover checks and Aer simulation.
  • Reproduction: a NumPy-only core, CSV/CLI interface and optional circuit/IBM dependencies let examples run without a QPU.
  • Boundary: the probability model, estimator, circuit validation and opt-in hardware execution remain separate. Ideal-estimator results are not a demonstration of hardware quantum advantage.
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Materials & quantum28

PSA–QAE Resource Audit

psa-qae-resource-audit

A versioned research archive connecting pressure-consistent hydrogen PSA/membrane operation and regeneration reserve to a constrained probability event and quantum-oracle resource audit. It is not an installable dynamic PSA application; psa-dyna provides the separate dynamic-model implementation.

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  • Engineering evidence: corrected process topology, public experimental holdouts, independent integrator checks and DWSIM cross-checks; process performance and probability-discretisation errors are reported separately.
  • Quantum audit: resource accounting for the final ten-bit arithmetic oracle and an IBM Kingston test of a seven-qubit Boolean circuit representing the same event at two-bit resolution.
  • Inspection and artifacts: begin with EXECUTION_BOUNDARIES.md and the consolidated evidence. Inspecting archived counts does not require a new QPU submission; historical scripts can retain workstation-specific dependencies.
  • Boundary: the hardware test covers all 64 basis inputs, not coherent QAE or the full arithmetic oracle. Manuscripts, results, circuits, raw counts and checksums are provided; synchronized validation of the final integrated apparatus remains outstanding.
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Materials & quantum29

NBCP Quantum Spectral Flow

nbcp-magnetocaloric-quantum-spectral-flow

A public-data study of how model uncertainty in the quantum refrigerant Na₂BaCo(PO₄)₂ changes sub-kelvin cooling decisions, followed by resource-gated quantum spectral-flow tests.

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  • Physics and engineering: dipolar, bond-dependent and interlayer interactions, sample shape, public experimental evidence, multimodel analysis and N=12/N=18 finite-cluster transfer checks.
  • Quantum methods: low-energy entropy estimation, physics-informed state preparation and a complete six-qubit IBM Kingston method benchmark.
  • Evidence boundary: hardware resolves the entropy-correction sign but fails quantitative-magnitude qualification. Finite-cluster results are not a bulk solution and no quantum advantage is claimed. Source manifests, derived data, Python/Octave checks, figures and manuscripts are public.
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Human factors & inspection30

Human Reliability Toolkit

human-reliability-toolkit

Composable Python models linking task context, human-performance evidence, error/response-time estimates and process-risk calculations. The offline core separates observed counts, method references and application-specific assumptions.

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  • Capabilities: task DAGs, Bayesian observed-count updates, SPAR-H/HEART/CREAM/IDHEAS-ECA references, censored response models, recovery/dependency, repeated-event-safe FTA, conditional ETA, small Bayesian networks, bounded Petri nets and optional sensitivity tools.
  • Evidence: the retained evidence catalog provides 1,334 records from seven numeric sources, including 578 observed context-group count records. The total includes method components, multipliers, intervals and rules; it is not 1,334 independent measurements or complete human-error probabilities. See the evidence guide.
  • Version 0.5.0: adds original field-collection forms, independent demand-register reconciliation, unknown outcomes and frozen HEP forecasts with group-leakage and calibration checks. Twelve operational extensions cover executable actions, communication/permits, causal/risk workflows, coupled dynamics, progress/deadlines and assurance lifecycle. See the field collection manual and operational guide.
  • Additional benchmark: 5,617 measured clinical specimen opportunities are a separate success/nonconformance aggregate, not additions to the HEP catalog. Individual human attribution and industrial transfer remain unqualified, and an unfavorable temporal calibration result is retained in the denominator validation record.
  • Application boundary: SACADA evidence concerns nuclear training simulators. Chemical-plant field HEP calibration and observed annual error-frequency series are not claimed; calendar frequencies need compatible exposure and explicit transfer review. Integration traces do not establish that every receiving application has been implemented. Software is MIT; catalog evidence retains source-specific terms.
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Human factors & inspection31

API RP 581 Risk Analysis

api581-risk-analysis

An unofficial, independently authored implementation of API-RP-581 risk-based inspection calculations and composable workflows. The package is published as api581-engine and imported as api581.

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  • Capabilities: typed calculation contracts cover damage, failure frequency, inspection, release, effects, Level 1/2 consequence composition, financial risk and planning. Optional process-isolated SLABx/SLABx-LH2 adapters retain source fingerprints and explicit capability status; API 520 sizing utilities occupy a separate companion namespace.
  • Software evidence: the public release reports 509 typed calculation registrations, 861 source-section records, direct-test traceability and local/Nurion verification receipts. These are software verification records, not independent experimental evaluation or third-party API conformity certification. See the module catalog and development status.
  • Standards and use: no API affiliation or endorsement is asserted. Standards and purchased source tables are excluded and must be obtained under the user's licence. Original work is Apache-2.0; outputs are not a fitness-for-service decision, inspection release or operating authorization.
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Bioenergy & sustainability32

ADM1–TEA–LCA

adm1-tea-lca

An executable record of earlier ADM1-based grass-silage/cattle-slurry biomethane research, combining dynamic digestion, reconstructed techno-economic analysis, partial environmental accounting and finite-grid studies.

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  • Workflow: feed characterization → direct 34-state ADM1 integration → gas/product/material ledger → CAPEX/OPEX, NPV/IRR/LCOB and partial GHG screen → grid/Pareto, robustness and sensitivity records with hashes. Original equation/input sources are preserved, while missing analysis interfaces were reconstructed from research notes.
  • Recorded evidence: five light execution/bookkeeping tests and a small four-point demonstration grid are documented. These do not establish experimental validity, complete historical numerical reproduction or global optimization. See the reconstruction record and test report.
  • Interpretation: environmental outputs are a partial historical GHG screen, not a full LCA or verified product footprint; the archived fertilizer-credit assumption can overstate credits. Descriptive sampled ranks are not the original converged global sensitivity analysis. DWSIM/Aspen and downstream hydrogen optimization are outside this archive.
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Evidence is part of the model.

Physical assumptions, numerical verification, experimental validation, and applicability limits remain visible throughout the portfolio.

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