Integrating Digital Holography and Molecular Dynamics for Non-Destructive 3D Characterization and Deterioration Mechanism Analysis of Subsurface Microcracks in Mural Paintings

The detection and degradation analysis of subsurface microcracks in mural paintings remain challenging due to their inhomogeneous multilayered structure and complex deterioration mechanisms. In this study, we propose a multimodal stepwise method for three-dimensional characterization and cross-scale degradation analysis by integrating digital holography (DH), infrared thermography (IRT), acoustic excitation (AE), and molecular dynamics (MD) simulations. In the first step, an adjustable field-of-view (FOV) digital holographic system is developed to capture subsurface deformation under acoustic excitation, enabling high-resolution planar characterization of subsurface microcracks. Infrared thermography is then employed to estimate crack depth through an inverse thermal model, achieving full three-dimensional reconstruction of crack geometry. Based on the reconstructed structures, MD simulations are conducted to investigate the evolution of stress, bond breaking, and crack propagation under varying temperature and humidity conditions, with particular emphasis on water molecule migration and chemically induced degradation. The results demonstrate that environmental factors promote stress concentration and material embrittlement at crack tips, leading to secondary microcrack formation and progressive deterioration. Experimental aging tests show strong agreement with simulation results, validating the proposed methodology. This work establishes a unified “characterization–simulation–validation” paradigm, providing new insights into the mechanisms of mural degradation and offering a robust framework for non-destructive evaluation and preventive conservation of multilayer cultural heritage materials.