周杰,杨斌,宋兴诚,徐宝强,陈秀敏,唐都作,李林飞,孙荣刚,袁海滨,李志禄

• 1:昆明理工大学冶金与能源工程学院
• 2:云南锡业集团(控股)有限责任公司
• 3:云南锡业股份有限公司锡业分公司

摘要(Abstract)：

二氧化锡碳热还原反应机制的研究对于锡冶炼的过程控制及生产效率优化具有重要意义。但因反应在高温条件下进行，导致试验研究手段有限。本文以二氧化锡碳热还原反应第一性分子动力学（FPMD）模拟计算结果为数据集，训练得到深度神经网络势函数模型，基于此在纳秒及上万原子尺度下开展了1073～1873 K下二氧化锡碳热还原反应的动力学模拟研究。结合热力学分析及深度势能分子动力学（DPMD）模拟结果获得了温度及配碳比对二氧化锡碳热还原机制的影响，以及中间产物的作用机制。结果表明，二氧化锡碳热还原反应的速控步骤无论在直接还原及间接还原过程中均为CO的生成，根本原因在于碳的形态及活性受温度的影响，导致CO生成困难。研究结果可为锡冶炼的工艺优化提供理论依据。

关键词(KeyWords)： 二氧化锡;碳热还原;反应机制;速控步骤;深度学习

Abstract:

Keywords:

基金项目(Foundation): 国家重点研发计划项目(2019YFC1904203);; 云南省科技厅重大科技专项计划项目(202302AB080014);云南省科技厅科技人才与平台计划项目(202205AD160028)资助

作者(Author): 周杰,杨斌,宋兴诚,徐宝强,陈秀敏,唐都作,李林飞,孙荣刚,袁海滨,李志禄

DOI: 10.13373/j.cnki.cjrm.XY26020008

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