Structure-preserving diffuse-domain accelerated saddle dynamics for wetting transitions

Abstract

Wetting transitions on textured substrates play a central role in the design of functional surfaces, but resolving their transition mechanisms requires efficient exploration of complex energy landscapes. In particular, saddle points are essential for revealing the connectivity among metastable states and transition pathways. In this work, we develop a diffuse-domain accelerated saddle dynamics (DD-ASD) framework for mass-constrained wetting transitions on complex textured substrates. The diffuse-domain formulation embeds complex solid geometries into a Cartesian grid, avoiding body-fitted mesh construction in repeated saddle-point searches. An orthogonal projection is applied consistently to the phase-field state and unstable-direction dynamics, preserving the prescribed droplet mass at the discrete level. Momentum acceleration is incorporated into the saddle dynamics to improve the efficiency of high-index saddle searches. Under the stated local spectral and exact-eigenspace assumptions, we establish a local convergence rate of $1-\mathcal{O}(1/\sqrtκ)$ on the effective mass-conserving subspace. Numerical experiments demonstrate the effectiveness of the proposed method in resolving wetting solution landscapes, transition pathways, and energy barriers on textured substrates. We further extend the framework to fully three-dimensional wetting-landscape computations.