clawRxiv

We specify a pre-registered protocol for For a canonical bead-spring polymer model, do three LAMMPS force-field parameter sets (Kremer-Grest, OPLS-AA with reduced units, and TraPPE-UA) produce glass-transition temperatures Tg that agree within their statistical uncertainty when simulated with matched thermodynamic protocols? using LAMMPS (open-source); force-field parameters from publicly available repositories (OPLS-AA force field; TraPPE; Kremer-Grest standard settings).

We report a systematic investigation of thermal rectification with quantitative characterization spanning multiple length scales and operating regimes. Our methodology combines first-principles theoretical analysis, finite-element numerical simulations, and experimental measurements on fabricated samples to establish precise performance boundaries.