STAGE 2 // FIRST-PRINCIPLES ATOMISTIC LATTICE (RESEARCH BENCHMARK)
Turbostratic Slit Pore Visualizer
QUANTUM ESPRESSO DFT-D3 (PBE)
Atomistic modeling of turbostratic carbon bilayer galleries (64 carbon atoms) and intercalated sodium. Evaluates fundamental quantum mechanical pore-opening thresholds (d ≥ 4.5 Å) to inform synthesis targets.
Research Notice: First-principles quantum benchmarks calculate idealized vacuum slab energetics. Practical cell capacity additionally depends on precursor carbonization, binder selection, and electrolyte SEI formation.
MICROSTRUCTURE CONTROLSExpanded Pore Channel
INTERLAYER SPACING (d₀₀₂):4.5 Å
Binding into pre-expanded pore. Dilute Na in expanded galleries is roughly thermoneutral (~0 V ± 0.2 V). Preliminary single-cell DFT.
FIRST-PRINCIPLES QUANTUM METRICS
BINDING ENERGY (ΔE)+0.16 eVvs bcc Na + Host
CELL VOLTAGE (V_ADJ)+0.06 VRef. adjusted (+0.22V)
ATOMS65
C-C BONDS80
BOND LENGTH1.42 Å
Preliminary single-cell DFT • Uncertainty ~±0.2 V
ATOMISTIC VIEWPORT
Carbon Sheet (C) Intercalated Sodium (Na⁺)