scholarly journals Discrete aqueous solvent effects and possible attractive forces

2001 ◽  
Vol 114 (7) ◽  
pp. 3271-3283 ◽  
Author(s):  
Y. Burak ◽  
D. Andelman
Keyword(s):  
Solvent Effects ◽  
Aqueous Solvent

scholarly journals Dependency of solvation effects on metal identity in surface reactions

2020 ◽  
Vol 3 (1) ◽  
Author(s):  
Mehdi Zare ◽  
Mohammad Saleheen ◽  
Subrata Kumar Kundu ◽  
Andreas Heyden
Keyword(s):  
Solvent Effects ◽  
Metal Surfaces ◽  
Surface Reactions ◽  
Reaction System ◽  
Free Energies ◽  
Solvent Interactions ◽  
Solvation Effects ◽  
Aqueous Solvent ◽  
Aqueous Solvation ◽  
Explicit Solvation

AbstractSolvent interactions with adsorbed moieties involved in surface reactions are often believed to be similar for different metal surfaces. However, solvents alter the electronic structures of surface atoms, which in turn affects their interaction with adsorbed moieties. To reveal the importance of metal identity on aqueous solvent effects in heterogeneous catalysis, we studied solvent effects on the activation free energies of the O–H and C–H bond cleavages of ethylene glycol over the (111) facet of six transition metals (Ni, Pd, Pt, Cu, Ag, Au) using an explicit solvation approach based on a hybrid quantum mechanical/molecular mechanical (QM/MM) description of the potential energy surface. A significant metal dependence on aqueous solvation effects was observed that suggests solvation effects must be studied in detail for every reaction system. The main reason for this dependence could be traced back to a different amount of charge-transfer between the adsorbed moieties and metals in the reactant and transition states for the different metal surfaces.

scholarly journals Aqueous solvent effects on the conformational space of tryptamine. Structural and electronic analysis

2012 ◽  
Vol 19 (3) ◽  
pp. 1109-1123 ◽  
Author(s):  
Rosana M. Lobayan ◽  
María C. Pérez Schmit ◽  
Alicia H. Jubert ◽  
Arturo Vitale
Keyword(s):  
Solvent Effects ◽  
Conformational Space ◽  
Aqueous Solvent
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