Simulating the Ion Clustering in the Potassium Thiocyanate Aqueous Solutions Using Different Ion-Wat

• 作 者: TianJun Wang RuiTing Zhang TianMin Wu HuanHuan Li Wei Zhuang
• 机 构: School of Physical Science and Technology,Shanghai Tech University,Shanghai,200031,China
• 出 处: 中国化学会第三届全国生物物理化学会议暨国际华人生物物理化学发展论坛
• 发表日期: 2014年5期

　　Using molecular dynamics simulation technique,we compared several commonly used ion-water models on describing the microscopic structure and dynamic in the KSCN aqueous solutions.Results are compared with the observations in the femtosecond infrared vibrational energy transfer and anisotropy measurements.Jorgensen/TIP4P model is found to provide the best reproduction of the clustering properties such as the percentage of the clustered ions,cluster size distribution and the concentration dependence of the water and ion rotation time constants.