Simulating ion clustering in potassium thiocyanate aqueous solutions with various ion-water models

• 作 者: WANG Tian Jun ZHANG Rui Ting WU Tian Min LI Huan Huan ZHUANG Wei
• 机 构: School of Physical Science and Technology, Shanghai Tech University,State Key Laboratory of Molecula
• 出 处: Science China(Chemistry)
• 发表日期: 2014年12期
• 关键词: clustering potassium rotation vibrational anisotropy constants reproduction Figu

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

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