当前位置: X-MOL 学术Inter. J. Metalcast. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
"Materials Studio" Simulation Study of the Adsorption and Polymerization Mechanism of Sodium Silicate on Active Silica Surface at Different Temperatures
International Journal of Metalcasting ( IF 2.6 ) Pub Date : 2020-11-22 , DOI: 10.1007/s40962-020-00548-6
Lai Song , Weihua Liu , Fanghai Xin , Yingmin Li

Due to its excellent thermal stability, low cost and environmental performance, sodium silicate is expected as one of the binders for core making to realize environmentally friendly casting production. Although a large number of experiments have made insights into the chemical mechanism of active silica–sodium silicate materials, the behavior and characterization of sodium silicate and active silica materials are still unclear. In this study, Materials Studio was used to study the adsorption and molecular dynamics changes of sodium silicate molecules on the surface of active silica (1 − 1 1) at different temperatures. It is a modeling and simulation environment designed to allow to predict and understand the relationships of a material’s atomic and molecular structure with its properties and behavior. With this, one can construct, manipulate and view models of molecules, crystalline materials, surfaces, polymers and mesoscale structures. Materials Studio includes quantum, atomistic, mesoscale and statistical methods that enable one to evaluate materials at various particle sizes and time scales. It also includes tools for evaluating crystal structure and crystal growth. The results show that sodium silicate can adsorb on the –OH of active silica, and the density of states shows that the energy and DOS of O in Si–OH in active silica are higher than that of ordinary silica O atoms, which provides reactivity for Si–OH on the surface of active silica, which in turn plays a role for promoting sodium silicate polymerization during the sand hardening process. Temperature is an important factor that helps the sodium silicate molecules react and polymerize with the Si–OH in the active silica. This study provides support for the chemical reaction mechanism of sodium silicate at different temperatures on the surface of active silica.



中文翻译:

不同温度下硅酸钠在活性二氧化硅表面吸附和聚合机理的“材料工作室”模拟研究

由于硅酸钠具有出色的热稳定性,低成本和环保性能,因此有望作为芯制造的粘合剂之一,以实现环保的铸造生产。尽管大量实验已经深入了解了活性二氧化硅-硅酸钠材料的化学机理,但是硅酸钠和活性二氧化硅材料的行为和表征仍不清楚。在这项研究中,使用Materials Studio研究了在不同温度下活性硅(1 − 1 1)表面上硅酸钠分子的吸附和分子动力学变化。它是一个建模和仿真环境,旨在允许预测和理解材料的原子和分子结构与其特性和行为之间的关系。有了这个,就可以构造,操纵和查看分子,晶体材料,表面,聚合物和中尺度结构的模型。Materials Studio包含量子,原子,中尺度和统计方法,使人们能够评估各种粒径和时标下的材料。它还包括用于评估晶体结构和晶体生长的工具。结果表明,硅酸钠可以吸附在活性二氧化硅的-OH上,并且态密度表明,活性二氧化硅在Si-OH中的O的能量和DOS比普通二氧化硅的O原子高,这为硅的反应性提供了条件。活性二氧化硅表面上的Si-OH,反过来在砂硬化过程中起促进硅酸钠聚合的作用。温度是帮助硅酸钠分子与活性二氧化硅中的Si-OH反应并聚合的重要因素。该研究为硅酸钠在不同温度下在活性二氧化硅表面的化学反应机理提供了支持。

更新日期:2020-11-22
down
wechat
bug