docs/FLOWCHART.md

Application Flowchart

Data Pipeline

flowchart TD
    A[Public Data\nUCI CNT + Mendeley SWCNT\nOC20/OC22 + Materials Project] --> D
    B[Synthetic DI-FCCVD\nReactor Data\n8000 runs] --> D
    D[Data Cleaning &\nFeature Engineering] --> E
    E[Master Dataset\n14 features × 8000 rows] --> M1
    M1[Model 1: Atomistic Catalyst\ndecomposition_rate] --> M2
    M2[Model 2: Fe NP Formation\nNP_size_nm] --> M3
    M3[Model 3: CNT Growth\ncnt_growth_prob] --> M4
    M4[Model 4: Reactor Surrogate\nresidence_time_s] --> M5
    M5[Model 5: CNT Quality\npurity, yield, diameter] --> BO
    BO[Bayesian Optimization\nPareto-front maximization] --> REC
    REC[Best CNT Synthesis Recipe]

User Interaction Flow

flowchart LR
    U[User] --> T1[Tab 1: Digital Twin\nTemperature Slider]
    U --> T2[Tab 2: Decomposition\nFrame Selector]
    U --> T3[Tab 3: CNT Predictor\nInput Sliders]
    U --> T4[Tab 4: Pathways\nSummary View]
    U --> T5[Tab 5: AI Pipeline\nDataset + Recipes]

    T1 --> V1[3D Plotly Molecular View\n+ Live Metrics]
    T2 --> V2[Bond Order Charts\n+ Survival Landscape]
    T3 --> V3[Gauge Chart\n+ Heatmap]
    T4 --> V4[Sankey Diagram\n+ Exec Summary]
    T5 --> V5[Model Metrics\n+ Top Recipes]

Molecular Decomposition Pathway

flowchart TD
    FC[Ferrocene Fe_Cp2\n200-500 K\nStable sandwich geometry] -->|T > 600 K| FW
    FW[Fe-Cp Bond Weakening\n600-900 K\nBond order drops to 0.42] -->|T > 900 K| CD
    CD[Cp Ring Distortion\n900-1200 K\nAsymmetric tilt 35°] -->|T > 1100 K| FR
    FR[Free Fe Atom\n1200 K\nFe radical in gas phase] -->|Aggregation| FA
    FA[Fe Aggregation\n1400 K\nFe dimer forms] -->|Growth| NP
    NP[Fe5 Nanoparticle\n0.75 nm radius] -->|VLS mechanism| CNT
    CNT[CNT Nucleation\nSWCNT diameter 1.5 nm]