Computational Prediction of Moiré Superlattice Engineering in Magic-Angle Twisted Bilayer Graphene: A Literature-Validated Framework for Molecular Filtration and Electrochemical Applications

We present a literature-validated computational framework for magic-angle twisted bilayer graphene (TBG) heterostructures at θ = 1.05° ± 0.05° investigating two potential room-temperature applications through synergistic moiré engineering. The framework employs density functional theory (DFT-D3 with VASP 6.3.0, 600 eV cutoff, 18×18×1 k-mesh for ~15,500-atom supercell), molecular dynamics (LAMMPS with AIREBO/TIP4P/2005, 50 ns production), and grand canonical Monte Carlo simulations validated against 18 peer-reviewed experimental studies. For molecular filtration, we predict water flux 180-450 L/m²/h at 2-10 bar with >99.5% NaCl rejection through precision nanopores (3.0 ± 0.1 Å diameter, 10¹²-10¹³ pores/cm²) positioned at AA stacking sites with 13.4 nm moiré periodicity-representing 2.7-6.8× flux enhancement versus single-layer graphene literature baseline (66 L/m²/h per bar). For electrochemical energy storage, calculated 153× density of states enhancement (147 ± 15 states/(eV•cell) versus 0.96 for pristine graphene) produces quantum capacitance CQ ≈ 535 µF/cm², enabling predicted specific capacitance >300 F/g-representing conservative 1.2-1.5× enhancement over activated carbon supercapacitors (150-250 F/g) with simultaneous high energy density (50-90 Wh/kg) and power density (10-15 kW/kg). Complete experimental protocols disclosed for independent verification: CVD synthesis (1030°C, CH₄/H₂), angular alignment (±0.03° precision via crossed polarizers or ±0.05° via machine vision), electron beam nanopore drilling (STEM, 80-120 keV, controlled dwell), and performance characterization (ASTM E2550-17, IEC 62391-1). This computational methodology establishes a conservative framework for translating magic-angle TBG physics from cryogenic quantum phenomena into functional roomtemperature applications, with all predictions anchored to experimental literature benchmarks.