Zhai Chenxi, Yu Yang, Zhu Yumei, Zhang Jing, Zhong Ying, Yeo Jingjie, Wang Mingchao
Key Laboratory for Advanced Ceramics and Machining Technology of Ministry of Education, School of Materials Science and Engineering, Tianjin University, Tianjin 300072, China.
Sibley School of Mechanical and Aerospace Engineering, Cornell University, Ithaca, NY 14853, USA.
Molecules. 2022 Jan 27;27(3):876. doi: 10.3390/molecules27030876.
Foaming effect strongly impacts the physical and mechanical properties of foam glass materials, but an understanding of its mechanism especially at the molecular level is still limited. In this study, the foaming effects of dextrin, a mixture of dextrin and carbon, and different carbon allotropes are investigated with respect to surface morphology as well as physical and mechanical properties, in which 1 wt.% carbon black is identified as an optimal choice for a well-balanced material property. More importantly, the different foaming effects are elucidated by all-atomistic molecular dynamics simulations with molecular-level insights into the structure-property relationships. The results show that smaller pores and more uniform pore structure benefit the mechanical properties of the foam glass samples. The foam glass samples show excellent chemical and thermal stability with 1 wt.% carbon as the foaming agent. Furthermore, the foaming effects of CaSO and NaHPO are investigated, which both create more uniform pore structures. This work may inspire more systematic approaches to control foaming effect for customized engineering needs by establishing molecular-level structure-property-process relationships, thereby, leading to efficient production of foam glass materials with desired foaming effects.
发泡效果对泡沫玻璃材料的物理和力学性能有强烈影响，但对其机理的理解，尤其是在分子水平上的理解仍然有限。在本研究中，针对糊精、糊精与碳的混合物以及不同碳同素异形体的发泡效果，研究了其表面形态以及物理和力学性能，其中1 wt.%的炭黑被确定为实现平衡材料性能的最佳选择。更重要的是，通过全原子分子动力学模拟阐明了不同的发泡效果，并从分子水平深入了解了结构-性能关系。结果表明，较小的孔隙和更均匀的孔隙结构有利于泡沫玻璃样品的力学性能。以1 wt.%的碳作为发泡剂时，泡沫玻璃样品表现出优异的化学和热稳定性。此外，还研究了CaSO和NaHPO的发泡效果，它们都能产生更均匀的孔隙结构。这项工作可能会激发更多系统的方法来控制发泡效果，以满足定制工程需求，通过建立分子水平的结构-性能-工艺关系，从而高效生产出具有所需发泡效果的泡沫玻璃材料。
