不同势函数下类粒化高炉矿渣玻璃体结构的分子动力学模拟  

Molecular Dynamics Simulation of Glass Structure in Granulated Blast Furnace Slag

作　　者：姚羽涵 王亚丽[1] 崔素萍[1] 刘辉[1] 王卉 YAO Yuhan;WANG Yali;CUI Suping;LIU Hui;WANG Hui(College of Materials Science and Engineering,Beijing University of Technology,Beijing 100124,China;Beijing Building Materials Academy of Sciences Research,Beijing 100041,China)

机构地区：[1]北京工业大学材料科学与工程学院,北京100124 [2]北京建筑材料科学研究总院有限公司,北京100041

出　　处：《硅酸盐学报》2024年第11期3594-3605,共12页Journal of The Chinese Ceramic Society

基　　金：北京市科技计划(Z221100007522002)。

摘　　要：分子动力学模拟作为粒化高炉矿渣中玻璃体结构研究手段的准确性受到势函数选择的影响。本工作分别采用Buckingham势、Broyden-Moré-Hénon(BMH)势、Miyake势和SHIK势模拟了不同化学组成类矿渣玻璃体的随机网络结构特征,并从局部有序结构、网络形成体聚合行为和网络改性体团簇行为等方面对比了模拟结果与实验结果的匹配性。结果表明:Buckingham势、BMH势和Miyake势更适合玻璃体局部有序结构的模拟;而SHIK在玻璃体中不同类型氧原子含量及Qn分布随化学组成变化的趋势模拟上具有更高的稳定性;网络改性体的团簇行为更适合采用定义了金属离子间相互作用势的SHIK势和BMH势。Introduction Granulated blast furnace slag(GBFS)has been widely applied in Marine cement,low-carbon cement,alkali-activated cementitious materials,and geopolymer cementitious materials due to its excellent potential hydration activity and hydration product optimization ability.The glass phase(SGP)is the predominant active mineral in GBFS,and its ionic dissolution ability in an alkaline environment directly influences the hydration activity of GBFS.Therefore,establishing the correlation between the structural characteristic and their hydration properties is imperative for optimizing the utilization of GBFS.Accurately describing the structural characteristics of SGP remains a pivotal challenge that has yet to be resolved.The hydration activity of GBFS can be partially elucidated by investigating the structural characteristics of alkali earth metal aluminosilicate glass using molecular dynamics(MD)simulation.Given the influence of potential functions on the accuracy of MD simulation results,it is imperative to undertake a comparative investigation into SGP structure simulation employing different potential functions.This paper compared the locally ordered structure,oxygen atom type,polymerization behavior,and clustering behavior using four different potentials:Buckingham potential,Broyden-Moré-Hénon(BMH)potential,Miyake potential,and SHIK potential.The accuracy and reference ability of the simulation is achieved by comparing the matched degree between the simulation results and experimental data,thereby providing a valuable reference for investigating the nanostructure and hydration characteristics of SGP in GBFS using MD simulations.Methods The SGP structure was simulated using molecular dynamics with the Buckingham potential,BMH potential(optimized based on mineral crystal structure),Miyake potential(combining multiple potential functions),and SHIK potential(optimized through first-principles molecular dynamics).The initial random configuration of the SGP structure,consisting of 3000 Ca,Si,Al,Mg,and O ions,was g

关 键 词：粒化高炉矿渣 玻璃体 分子动力学模拟 势函数 随机网络结构 

分 类 号：TQ171.1[化学工程—玻璃工业]