甘油-水-氯化钠三元溶液中甘油浓度对甘油自扩散系数的影响  

Effects of Glycerol Concentrations on Self-diffusion Coefficients of Glycerol in Glycerol-Water-Sodium Chloride Ternary Solutions

作　　者：陈聪[1] 李维仲[1] 宋永臣[1] 翁林岽[1] 张宁[1] 

机构地区：[1]大连理工大学海洋能源利用与节能教育部重点实验室,大连116024

出　　处：《化学学报》2012年第8期1043-1046,共4页Acta Chimica Sinica

基　　金：教育部中央高校基本科研业务费专项资金(No.DUT11NY01);高等学校博士学科点专项科研基金新教师基金(No.20110041120035);国家自然科学基金重点(No.50736001)资助项目~~

摘　　要：利用分子动力学模拟方法研究了浓度对甘油-水-氯化钠三元溶液中甘油自扩散系数的影响.随着甘油浓度的增大,甘油的自扩散系数逐渐减小.氢键分析表明,甘油自扩散系数的减小来源于其参与的甘油-水氢键数目的减少和甘油-甘油氢键数目的增加.Glycerol self-diffusion coefficients in glycerol-water-sodium chloride ternary solutions with different concentrations have been predicted using molecular dynamics simulation method.As glycerol concentration increases,glycerol self-diffusion coefficient decreases.Hydrogen bonds analysis has been made and it has been found that decreasing of glycerol self-diffusion coefficients is caused by decreasing of mean number of glycerol-water hydrogen bonds and increasing of mean number of glycerol-glycerol hydrogen bonds.

关 键 词：分子动力学模拟 自扩散系数 甘油 

分 类 号：O647.2[理学—物理化学]