Investigation of Water Structure in Nafion Membranes by Infrared Spectroscopy and Molecular Dynamics Simulation

2009 ◽  
Vol 113 (3) ◽  
pp. 632-639 ◽  
Author(s):  
Detlef W. M. Hofmann ◽  
Liudmila Kuleshova ◽  
Bruno D’Aguanno ◽  
Vito Di Noto ◽  
Enrico Negro ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Infrared Spectroscopy ◽  
Molecular Dynamics Simulation ◽  
Water Structure ◽  
Dynamics Simulation ◽  
Nafion Membranes

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.

Atomic structure causing an obvious difference in thermal conductance at the Pd–H2O interface: a molecular dynamics simulation

Nanoscale ◽  
2020 ◽  
Vol 12 (34) ◽  
pp. 17870-17879
Author(s):  
Shanchen Li ◽  
Yang Chen ◽  
Junhua Zhao ◽  
Chunlei Wang ◽  
Ning Wei
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Atomic Structure ◽  
Thermal Conductance ◽  
Water Structure ◽  
Dynamics Simulation ◽  
Thermal Transfer ◽  
Interfacial Thermal Conductance ◽  
Ordered Water

The thermal transfer across Pd-H2O interface is dependent on water structure, where the partial ordered water structure rises the interfacial thermal conductance.

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