Adjoint DSMC Method for Spatially Inhomogeneous Boltzmann Equation with General Boundary Conditions

Abstract

We develop adjoint Direct Simulation Monte Carlo (DSMC) formulations for the spatially inhomogeneous Boltzmann equation with periodic, specular reflecting, diffuse thermal, and prescribed inflow boundary conditions. Periodic and specular boundaries are treated using a pathwise particle adjoint conditional on the realized event history. For diffuse thermal boundaries, we introduce a randomized-time regularization of wall-crossing events and use score-function terms to differentiate the resulting boundary probabilities. Reparameterization of the outgoing half-Maxwellian samples provides sensitivities with respect to wall temperatures and tangential wall velocities. Prescribed inflow requires a different construction because perturbations of incoming particles affect subsequent cell populations, local collision frequencies, and collision schedules. We therefore derive an ensemble adjoint based on the locally linearized Boltzmann collision operator and evaluate boundary sensitivities using local inflow-source scores, with injection counts held fixed. For a scalar objective, the dominant adjoint cost is largely independent of the number of parameters. Numerical experiments for Maxwell molecules validate the formulations against centered finite differences for thermal, mixed thermal-specular, two-sided inflow, and high-Mach Couette-flow configurations. The results demonstrate consistent gradient estimates, Monte Carlo convergence, stability with respect to the thermal regularization parameter, and accurate sensitivity calculation in a regime with limited relative statistical noise.