摘要
采用分子动力学模拟研究Asn(n=2～10)的基态结构,研究结果表明,As4团簇的平均结合能较其他团簇大,具有稳定结构,且与邻近团簇相比,砷原子为偶数的团簇更为稳定;通过对砷的真空冷凝实验研究,在系统压强为5～30 Pa,加热温度为400℃、450℃、500℃、600℃、700℃,保温时间为30 min和60 min的条件下,砷的回收率在98%以上,掌握了砷的冷凝温度区域集中在110～230℃之间,对砷的回收具有重要的指导作用;结合动力学模拟和冷凝实验结果,明确了砷的冷凝方式为膜状冷凝,冷凝过程为自发形核过程.
The ground state structure of Asn( n = 2 ~ 10) is studied through molecular dynamics simulation. The results show that the average binding energy of As4 clusters is larger than that of other clusters and have a stable structure. In addition,the arsenic atoms are more stable than the adjacent clusters. When the system pressure is5 ~ 30 Pa,the heating temperature is 400 ℃,450 ℃,500 ℃,600 ℃ and 700 ℃,the holding time is 30 min and 60 min. The condensing temperature range of arsenic is concentrated between 110 ~ 230 ℃. It has an important guiding role in the recovery of arsenic. Combined with the results of molecular dynamics simulation and condensation experiments,it is clear that the condensation mode of arsenic is film condensation. The condensation process of arsenic is a spontaneous nucleation process.
作者
张环
李一夫
徐俊杰
蒲正浩
杨斌
ZHANG Huan;LI Yifu;XU Junjie;PU Zhenghao;YANG Bin(Faculty of Metallurgical and Energy Engineering,Kunming University of Science and Technology,Kunming 650093 ,China)
出处
《昆明理工大学学报（自然科学版）》
CAS
北大核心
2019年第1期12-18,共7页
Journal of Kunming University of Science and Technology(Natural Science)
基金
国家自然科学基金项目(51504115)
关键词
砷蒸气
真空冷凝
分子动力学模拟
金属团簇
arsenic vapor
vacuum condensation
molecular dynamics simulation
metal clusters
