Thermodynamic Analysis of a Brown Glass Containing Fe,C and S

摘要：

　　The ground state geometrical of cyclic sulfur molecules S8 has been studied with RHF/6-311 G* of ab initio methods.Gibbs free energy of CO,SO2,S8 and CO2 from 300 to 1673K has been calculated using ab initio method.Besides,the reaction free enthalpies were calculated.The results show that resultants of reaction of CO and SO2 are Ss and CO2 below 1451K and the reaction is spontaneous.Fe2O3 in glass can is reduced into FeO whose redox number is negative.The Gibbs free energy of FeO is smaller than that of FeS while chemical stability of FeO is higher than that of FeS.Structures of cycle sulfur are versatile.Bond energy of S8,S12 and S18 is broken,which need high energy.When small sulfur ring molecules be formed,the chemical and heat stability of S8 are improved.

关键词： Thermodynamic ab initio methods Brown glass

作者: Changsheng Hu Jun Zhang Hongfei Yan Jinxin He

作者单位: School of Materials Science and Engineering,Shandong Polytechnic University,Jinan,250353,P.R.China Shandong Pharmaceutical Glass Co.,Ltd,Yiyuan,256100,P.R.China

会议类型: 国际会议

会议名称: the 2012 International Conference on Manufacturing Engineering and Automation (2012年制造工程与自动化国际会议(ICMEA2012))

会议地点: 广州

会议语种:英文

页码: 973-976

在线出版日期: 2012-11-16（万方平台首次上网日期，不代表论文的发表时间）