Computer experiment on aqueous solution. IV. Molecular dynamics calculation on the hydration of urea in an infinitely dilute aqueous solution with a new urea–water pair potential

1984 ◽  
Vol 80 (10) ◽  
pp. 5170-5186 ◽  
Author(s):  
H. Tanaka ◽  
Hidekazu Touhara ◽  
Koichiro Nakanishi ◽  
Nobuatsu Watanabe
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Pair Potential ◽  
Computer Experiment ◽  
Dilute Aqueous Solution ◽  
Dynamics Calculation

scholarly journals Structure and Dynamics of Zr4+ in Aqueous Solution: An Ab Initio QM/MM Molecular Dynamics Study

2015 ◽  
Vol 15 (2) ◽  
pp. 155-162 ◽  
Author(s):  
Suwardi Suwardi ◽  
Harno Dwi Pranowo ◽  
Ria Armunanto
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Distribution Function ◽  
Pair Potential ◽  
Structural Data ◽  
Angular Distribution Function ◽  
Dilute Aqueous Solution ◽  
Dynamical Properties ◽  
Experimental Values ◽  
Three Body

A QM/MM molecular dynamics (MD) simulation has been carried out using three-body corrected pair potential to investigate the structural and dynamical properties of Zr4+ in dilute aqueous solution. Structural data in the form of radial distribution function, coordination number distribution, and angular distribution function were obtained. The results indicate eight water molecules coordinate to zirconium ion and have two angles of O-Zr4+-O, i.e. 72.0° and 140.0° with a Zr4+-O distance of 2.34 Å. According to these results, the hydration structure of Zr4+ ion in water was more or less well-defined square antiprismatic geometry. The dynamical properties have been characterized by the ligand’s mean residence time (MRT) and Zr4+-O stretching frequencies. The inclusion of the three-body correction was important for the description of the hydrated Zr4+ ion, and the results indicated in good agreement with experimental values.

scholarly journals Molecular Dynamics Calculation on the Generation of Aggregated Structure of Poly(L-Alanine)from the Aqueous Solution

2010 ◽  
Vol 67 (1) ◽  
pp. 45-50
Author(s):  
Akihiro AOKI ◽  
Shizuo YAMASAKI ◽  
Kumiko HORIGUCHI ◽  
Syunsuke KAMETANI ◽  
Tetsuo ASAKURA
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Dynamics Calculation
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