Solvation

Summary

Solvation describes the interaction of a solvent with dissolved molecules. Both ionized and uncharged molecules interact strongly with a solvent, and the strength and nature of this interaction influence many properties of the solute, including solubility, reactivity, and color, as well as influencing the properties of the solvent such as its viscosity and density. If the attractive forces between the solvent and solute particles are greater than the attractive forces holding the solute particles together, the solvent particles pull the solute particles apart and surround them. The surrounded solute particles then move away from the solid solute and out into the solution. Ions are surrounded by a concentric shell of solvent. Solvation is the process of reorganizing solvent and solute molecules into solvation complexes and involves bond formation, hydrogen bonding, and van der Waals forces. Solvation of a solute by water is called hydration. Solubility of solid

Official source

https://en.wikipedia.org/wiki/Solvation

About this result

This page is automatically generated and may contain information that is not correct, complete, up-to-date, or relevant to your search query. The same applies to every other page on this website. Please make sure to verify the information with EPFL's official sources.

Related publications (92)

Related publications

Related people (13)

Related people

Related units (7)

Related units

Related concepts (62)

Related concepts

Related courses (66)

Le cours comporte deux parties. Les bases de la thermodynamique des équilibres et de la cinétique des réactions sont introduites dans l'une d'elles. Les premières notions de chimie quantique sur les électrons et les liaisons chimiques, exemplifiées en chimie organique, sont présentées dans l'autre.

L'objectif de ce cours est de fournir les connaissances et le moyen de comprendre, au niveau moléculaire, le fonctionnement des réactions chimiques organiques. Pendant le cours, l'étudiant réfléchira et résoudra de nouveaux problèmes.

Cet enseignement vise l'acquisition des notions essentielles relatives à la structure de la matière, aux équilibres et à la réactivité chimiques. Le cours et les exercices fournissent la méthodologie permettant de résoudre par le raisonnement et le calcul des problèmes inédits de chimie générale.

Related courses

Related lectures (105)

Related lectures

Towards a Composite Benchmark Method for the Aqueous Solvation Free Energies of Organic Compounds

Daniel David Sadowsky

Water is ubiquitous in the biosphere, and the difficulty of rigorously treating the effects of aqueous solvation currently limits the widespread use of computational methods in many areas of environmental chemistry. We propose an approach to benchmark calculations of aqueous free energies of solvation based on molecular dynamics simulation which is derived from first principles, statistical mechanically complete, and systematically improvable. The approach partitions the solvation free energy into the free energies of solvent density change, solvent cavity organization, and solvent-solute interaction, each of which is computed from first principles. A composite approach is considered for the calculation of the contributions of quantum nuclear effects to solvation free energies and the contributions of electron correlation and relativistic effects to solvent-solute interactions.

2015

Voltage sensors based on the solvatochromic molecule Nile Red

Nicole Vassalli

2015

Microscopic Picture of the Solvent Reorganization During Electron Transfer to Flavin in Water

Murat Kiliç

The redox potential of molecular species is largely modulated by its molecular environment so that a change of the environment will lead to a different redox potential. However, a detailed molecular picture of reorganization of the environment upon reduction is still unclear. To unravel the details of the solvent reorganization during electron transfer, we have performed density functional theory-based molecular dynamics (DFT-MD) and hybrid quantum mechanics/molecular mechanics (QM/MM) simulations of the reduction of lumiflavin. Previously, we have calculated the reduction free energy curves of the redox half reactions of lumiflavin in water as a function of the instantaneous gap energy (Delta E) (J. Chem. Theory Comput. 2013, 9, 3889-3899). In this work, we focus on finding the changes in the solvent environment that correlate with this Delta E reaction coordinate. Comparing the QM/MM simulations, in which the solvent is modeled with an empirical force field, with the (full) DFT-MD simulations, we find that the response through electronic polarization plays a significant role in the latter case. Also a small charge transfer between flavin and solvent is observed in the full DFT treatment. As a result, we find only in the case of the QM/MM model a strong correlation between Delta E and the (pairwise computed) electrostatic potential (ESP) at the flavin due to the solvent. By analyzing the contribution of the ESP at the flavin per solvent molecule, we cannot only distinguish between the different modes of hydration by solvent molecules that coordinate at the hydrophilic and hydrophobic sides of the flavin molecule but also quantify their contribution to the reorganization free energy by measuring the ESP fluctuations per solvent molecule.

AMER CHEMICAL SOC2019