A Box-Bounded Non-Linear Least Square Minimization Algorithm with Application to the JWL Parameter Determination in the Isentropic Expansion for Highly Energetic Material Simulation

This work presents a robust box-constrained nonlinear least-squares algorithm for accurately fitting the Jones–Wilkins–Lee (JWL) equation of state parameters, which describes the isentropic expansion of detonation products from high-energy materials. In the energetic material literature, there are plenty of methods that address this problem, and in some cases, it is not fully clear which method is employed. We provide a fully detailed numerical framework that explicitly enforces Chapman–Jouguet (CJ) constraints and systematically separates the contributions of different terms in the JWL expression. The algorithm leverages a trust-region Gauss–Newton method combined with singular value decomposition to ensure numerical stability and rapid convergence, even in highly overdetermined systems. The methodology is validated through comprehensive comparisons with leading thermochemical codes such as CHEETAH 2.0, ZMWNI, and EXPLO5. The results demonstrate that the proposed approach yields lower residual fitting errors and improved consistency with CJ thermodynamic conditions compared to standard fitting routines. By providing a reproducible and theoretically based methodology, this study advances the state of the art in JWL parameter determination and improves the reliability of energetic material simulations.