Molecular dynamics simulation of the aqueous solvation shell of cellulose and xanthate ester derivatives

2006 ◽  
Vol 19 (12) ◽  
pp. 896-901 ◽  
Author(s):  
Eduardo Humeres ◽  
Carolina Mascayano ◽  
Gonzalo Riadi ◽  
Fernando González-Nilo
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Solvation Shell ◽  
Dynamics Simulation ◽  
Aqueous Solvation

Aqueous solvation of a rubredoxin redox site analog: a molecular dynamics simulation

1993 ◽  
Vol 115 (16) ◽  
pp. 7439-7444 ◽  
Author(s):  
Yang Yang ◽  
Brian W. Beck ◽  
Vaishali S. Shenoy ◽  
Toshiko Ichiye
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Aqueous Solvation

A Molecular Dynamics Simulation of the Structure of Sodium Ion in Liquid Ammonia

1991 ◽  
Vol 44 (3) ◽  
pp. 447 ◽  
Author(s):  
S Hannongbua
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Liquid Ammonia ◽  
Lithium Ion ◽  
Solvation Shell ◽  
Ammonia Solution ◽  
Sodium Ion ◽  
Dynamics Simulation ◽  
Pure Liquid ◽  
Experimental Density

The structural properties of Na1/ammonia solution have been studied by means of a molecular dynamics simulation, the experimental density of pure liquid ammonia being used. In contrast to the previous study for the lithium ion in liquid ammonia, a free orientation of the ammonia molecules in the first solvation shell of the sodium ion has been found. The effects of elevated temperature on the structure function of the cationic solvation shell could be observed clearly i.e., an increase in temperature leads to significant changes in molecular orientation and an increase in the average dipole moment of solvated ammonia. The intramolecular geometry changes of an ammonia molecule relative to the pure liquid were similar to those reported for Li1/ammonia solution.

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