Design and adsorption mechanism analysis of a customized deacidification system for paper literature

Deacidification is vital for the long-term preservation of paper-based cultural heritage, yet the complex porous architecture and chemical heterogeneity of paper pose significant challenges to treatment efficacy. To address the need for personalized deacidification strategies tailored to the structural and chemical properties of paper, this work presents a non-destructive, simulation-guided methodology. Confocal laser scanning microscopy (CLSM) was employed to obtain Z-axis cross-sectional data of representative paper samples, which were then used to reconstruct three-dimensional pore networks and segment fiber and pore phases using Avizo software. Quantitative analysis of porosity and pore size distribution was conducted subsequently. To investigate the transport behavior of deacidification agents within the paper matrix, computational fluid dynamics (CFD) simulations were then conducted. Concurrently, density functional theory (DFT) calculations were performed to evaluate the adsorption affinities of cellulose for various alkaline oxides. Based on simulation and material compatibility, a DA-320/MgO deacidification system (DA-320/MgO) was selected and experimentally validated. The results demonstrated strong agreement between simulations and experimental outcomes, with porosity deviations under 5 % and well-matched pore size distributions. The high adsorption efficiency of MgO was attributed to the synergy between the paper's porous microstructure and its abundant surface functional groups (-OH and -COOH), which can interact with MgO via hydrogen bonding and electrostatic attraction. Kinetic analysis confirmed that the adsorption process follows pseudo-first-order kinetics and fits the Freundlich isotherm, indicating multilayer, heterogeneous adsorption. Collectively, this work establishes a robust, non-destructive, and predictive framework for designing high-performance, structure-compatible deacidification agents, offering theoretical guidance for preserving modern paper-based archival materials.