Challenges in computational materials modelling and simulation: A case-study to predict tissue paper properties.

The growing demand for tissue papers worldwide encourages the paper industry to find new approaches to optimize the raw materials furnish management, and simultaneously to improve tissue paper performance. Softness, strength, and absorption are the key tissue properties that enhance the attention of both industry and consumers. Fiber morphology, fiber modification process steps, and structural properties affect these functional properties, and, therefore, the efforts to evaluate them and establish the relationship or models that describe them constitute a multifactorial challenge. For this purpose, we aimed to investigate the trade-off between the input variables (morphological, suspension, and structural properties) and the final properties. Key variables like the type of furnish raw materials, including the fiber mixture, mechanical and enzymatic treatments, additives incorporation, and the type of industrial base tissue papers were taken under consideration. To achieve these relationships, we used different data-driven modeling approaches including multiple linear regression (MLR), artificial neural networks (ANN), and a 3D fiber-based simulator. The MLR and ANN models were built by data collected from an experimental design, and isotropic laboratory structures were prepared and tested for changes in structural and functional properties. Moreover, a 3D fiber-based simulator was used to investigate the influence of fibers on structural properties. These results indicated that the realistic predictions enabled us to link fiber and tissue structure characteristics. In conclusion, this work has revealed that this computational modeling approach can be used to model the effect of fiber pulps parameters with final end-use tissue properties, allowing to design innovative tissue products.