As a sustainable ecosystem, the general firing process for ceramics emits large amounts of CO₂ gas; thus in ceramics production, the focus is the nonfiring process; however, the solidification and strengthen mechanism of this nonfiring system, which essentially reacts between surface-activated ceramic particles and a solvent, has not been elucidated to date. The nonfiring process had three steps, i.e., particle surface activate process by grinding process, maintaining the active state until starting nonfiring solidification begins, and nonfiring solidification process. Thus, in this study, the reaction of silica and water was simulated by adapting molecular dynamics based on LAMMPS with ReaxFF potentials. Reproducing the activated silica surface state, three ended models called O model, Si model, and OH model were prepared which indicated ended molecules of each surface. These models and a water molecule as a solvent were bonded in the atomic scale, and the energetic state and mechanical properties were evaluated. A reacted or structured O-H-O bond was reproduced in the nonfiring process in the O-ended model. The bond was a hydrogen bond. A Si-O-Si bond was produced when a Si atom was ended on the interface. The bonded interface was able to tensile. However, the tensile strength was weaker than that of the solid silica model. The nonbonded OH model did not have tensile strength.

中文翻译：

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不燃烧固体SiO2界面的分子动力学研究

作为可持续发展的生态系统，一般的陶瓷烧制过程会排放大量的CO ₂加油站; 因此，在陶瓷生产中，重点是不烧制工艺。然而，迄今为止，尚未阐明这种基本上在表面活化的陶瓷颗粒和溶剂之间反应的非烧成体系的固化和强化机理。不烧制过程具有三个步骤，即通过研磨过程的颗粒表面活化处理，保持活性状态直到开始不烧制固化开始和不烧制固化过程。因此，在这项研究中，通过基于具有ReaxFF电位的LAMMPS的分子动力学模拟了二氧化硅与水的反应。再现活化的二氧化硅表面状态，制备了三个O模型，Si模型和OH模型，其表示每个表面的末端分子。这些模型和作为溶剂的水分子以原子级键合，并评估了其能态和机械性能。反应或结构化的OHO键是在O端模型的非点火过程中复制的。该键是氢键。当Si原子在界面上终止时，产生Si-O-Si键。粘合界面能够拉伸。但是，抗张强度比固体二氧化硅模型的抗张强度弱。未键合的OH模型没有抗张强度。拉伸强度比固体二氧化硅模型弱。未键合的OH模型没有抗张强度。抗拉强度比固体二氧化硅模型弱。未键合的OH模型没有抗张强度。