The quantum chemical solvation of indole: Accounting for strong solute-solvent interactions using implicit/explicit models

2022 ◽  
Author(s):  
Anjay Manian ◽  
Robert S. Shaw ◽  
Igor Lyskov ◽  
Salvy P Russo
Keyword(s):  
Quantum Chemical ◽  
Solvent Interactions ◽  
Modelling Methods

In this paper, we investigate the efficacy of different quantum chemical solvent modelling methods of indole in both water and methylcyclohexane solutions. The goal is to show that one can...

scholarly journals How accurate are approximate quantum chemical methods at modelling solute–solvent interactions in solvated clusters?

2020 ◽  
Vol 22 (7) ◽  
pp. 3855-3866 ◽  
Author(s):  
Junbo Chen ◽  
Bun Chan ◽  
Yihan Shao ◽  
Junming Ho
Keyword(s):  
Ab Initio ◽  
Quantum Chemical ◽  
Interaction Energies ◽  
Chemical Methods ◽  
Dft Methods ◽  
Solvent Interactions ◽  
Quantum Chemical Methods ◽  
Composite Methods ◽  
Wide Range

In this paper, the performance of ab initio composite methods, and a wide range of DFT methods is assessed for the calculation of interaction energies of thermal clusters of a solute in water.

scholarly journals Gas–liquid interactions in solution

2005 ◽  
Vol 77 (3) ◽  
pp. 653-665 ◽  
Author(s):  
M. F. Costa Gomes ◽  
A. A. H. Pádua
Keyword(s):  
Molecular Structure ◽  
Computer Simulation ◽  
Ionic Liquids ◽  
Quantum Chemical ◽  
Molecular Structures ◽  
Gas Solubility ◽  
Free Energies ◽  
Solvent Interactions ◽  
Macroscopic Properties

Two approaches are followed to understand how molecular interactions influence the macroscopic properties of solutions: (1) experiment, through the determination of gas solubility, and (2) computer simulation, used to evaluate microscopic properties (structural and energetic). Examples of application of these approaches are considered in order to explain the properties of solutions containing fluorinated fluids or ionic liquids. The molecular structures and interactions are described by force fields built from ab initio quantum chemical calculations. These models allow the determination of free energies from computer simulations by using appropriate energy routes provided by statistical mechanics. The macroscopic properties related to the process of dissolution of several gases are interpreted in terms of the molecular structure of the solutions and of the solute–solvent interactions.

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