scholarly journals The effect of polymorphism on the structural, dynamic and dielectric properties of plastic crystal water: A molecular dynamics simulation perspective

2019 ◽  
Vol 150 (12) ◽  
pp. 124506 ◽  
Author(s):  
Ioannis Skarmoutsos ◽  
Stefano Mossa ◽  
Elvira Guardia
Keyword(s):  
Molecular Dynamics ◽  
Dielectric Properties ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Plastic Crystal ◽  
Structural Dynamic ◽  
Crystal Water

scholarly journals Hydrotropic Solubilization by Urea Derivatives: A Molecular Dynamics Simulation Study

2013 ◽  
Vol 2013 ◽  
pp. 1-15 ◽  
Author(s):  
Yong Cui
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Water Structure ◽  
Water Soluble ◽  
Dynamics Simulation ◽  
Structural Dynamic ◽  
Urea Derivatives ◽  
Partial Restoration ◽  
Water Soluble Compound ◽  
Normal Water

Hydrotropy is a phenomenon where the presence of a large quantity of one solute enhances the solubility of another solute. The mechanism of this phenomenon remains a topic of debate. This study employed molecular dynamics simulation to investigate the hydrotropic mechanism of a series of urea derivatives, that is, urea (UR), methylurea (MU), ethylurea (EU), and butylurea (BU). A poorly water-soluble compound, nifedipine (NF), was used as the model solute that was solubilized. Structural, dynamic, and energetic changes upon equilibration were analyzed to supply insights to the solubilization mechanism. The study demonstrated that NF and urea derivatives underwent significant nonstoichiometric molecular aggregation in the aqueous solution, a result consistent with the self-aggregation of urea derivatives under the same conditions. The analysis of hydrogen bonding and energy changes revealed that the aggregation was driven by the partial restoration of normal water structure. The energetic data also suggested that the promoted solubilization of NF is favored in the presence of urea derivatives. While the solutes aggregated to a varying degree, the systems were still in single-phase liquid state as attested by their active dynamics.

Molecular dynamics simulation of dielectric properties of water

1987 ◽  
Vol 87 (3) ◽  
pp. 1726-1732 ◽  
Author(s):  
Jon Anderson ◽  
John J. Ullo ◽  
Sidney Yip
Keyword(s):  
Molecular Dynamics ◽  
Dielectric Properties ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation
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