Code and data for "Kinetic locking of dissipation in viscous aerosols: a frenesy reading of a reacto-diffusive transition"
Description
This dataset contains the computational code and the computed outputs needed to reproduce all figures and tables of the manuscript "Kinetic locking of dissipation in viscous aerosols: a frenesy reading of a reacto-diffusive transition" (S. Kaneko). It shares its theoretical framework with the companion paper "When can maximum entropy production select a branch? Frenesy, quasi-potentials, and closure conditions" (Zenodo: 10.5281/zenodo.20754422). The material is organised in three parts. (1) Minimal-model exact diagonalization: a one-dimensional kinetically constrained Fredrickson-Andersen configurational dynamics coupled to a gated two-channel driven reaction, treated at small system size by dense exact diagonalization. It computes the reaction entropy-production rate sigma(c) and its linearity in mobility (the gating identity sigma proportional to c), together with the activity order parameter and its activity-tilted structure theta(s) (main-text Fig. 2); the dynamic-hysteresis loop and its area versus sweep time, obtained by integrating the master equation under a mobility sweep (main-text Fig. 4); and the metastable slow mode 1/|lambda_2| and low-lying relaxation spectrum (Fig. S4). (2) DMRG of the symmetrized, epsilon-regularized model, for both the Fredrickson-Andersen and East facilitation rules. It computes the slope diagnostic m(c) = Delta_C / Delta_Sigma and its crossing of 1/2 at c* ~ 0.147 (main-text Fig. 3); and the activity jump Delta_a, the peak susceptibility chi_peak/N, and the (N, epsilon) convergence grid that establishes the first-order active-inactive coexistence (Figs. S3, S5; Tables S2-S4). (3) Kinetic locking line: the water-plasticized viscosity parameterization for alpha-pinene SOA propagated to matrix self-diffusivity by (fractional) Stokes-Einstein, and the supply-limited locking condition D_org(RH,T) = R^2/tau_react solved in the relative-humidity-temperature plane (Figs. 1, S1, S2; Table S1). The deposit includes the figure-generation scripts and the intermediate numerical outputs (JSON) from which the published figures are rendered. Per-file descriptions and exact per-figure commands are listed in README.md. No experimental data were collected: all physical inputs are independently published material parameters cited in the manuscript.
Files
Steps to reproduce
Environment: Python 3.10+ with numpy, scipy, and matplotlib; the DMRG steps additionally require quimb (tested with version 1.14.0). Each script is self-contained and writes its outputs (figures as PNG, numerical results as JSON) to the working directory. Exact per-figure commands are listed in README.md. 1. Minimal model (exact diagonalization). Assemble the master generator of the coupled Fredrickson-Andersen + gated-reaction chain at small system size (N = 6), solve for the stationary distribution, and compute the reaction entropy-production rate sigma(c) (linear in mobility) and the activity-tilted generating function theta(s) / activity order parameter. Reproduces main-text Fig. 2. 2. DMRG (FA and East). Using the symmetrized, epsilon-regularized generator by DMRG (bond dimension up to 160), compute the slope diagnostic m(c) = Delta_C / Delta_Sigma and its crossing of 1/2 at c* ~ 0.147 (N = 60; beta*A_rxn = 1; main-text Fig. 3); and, over the (N, epsilon) grid (N = 40-240; epsilon = 3e-2 ... 3e-4) for both facilitation rules, the activity jump Delta_a (~0.327 for FA, ~0.149 for East), the peak susceptibility chi_peak/N ~ 1/epsilon, and the convergence tables (Figs. S3, S5; Tables S2-S4). Results are written to JSON. 3. Metastability and hysteresis (exact diagonalization). Diagonalize the configurational generator at fixed mobility to extract the isolated slow mode 1/|lambda_2| and the low-lying spectrum (Fig. S4); integrate the master equation under a mobility sweep (LSODA) to obtain the dynamic-hysteresis loop and its area versus sweep time (main-text Fig. 4). 4. Kinetic locking line. Build the validated viscosity curve for alpha-pinene SOA, propagate to D_org by (fractional) Stokes-Einstein, and solve D_org(RH*,T) = R^2/tau_react for each oxidant, particle size, and temperature. Reproduces the viscosity/diffusivity panels and the (RH,T) locking lines (Figs. 1, S1, S2) and the predicted-humidity table (Table S1). 5. Figure assembly. The figure scripts read the JSON outputs of steps 1-4 and render the final PNGs used in the manuscript. Verification against the manuscript values (c* ~ 0.147; Delta_a ~ 0.327 / 0.149; chi_peak/N ~ 1/epsilon; constrained slow mode |lambda_2| ~ 1.3e-3 with a ~18x spectral gap at c = 0.08) confirms a correct run.