Themed collection Bunsentagung 2015: Solvation Science

The emerging topic of “Solvation Science” aims to develop a universal concept of solvation which not only describes solvents in general, but is additionally able to predict the properties of new solvent systems.

Ion-specific effects in aqueous solution, known as the Hofmeister effect, are prevalent in diverse systems. The objective of this paper is to explicitly demonstrate how complex ion–ion and ion–water interactions manifest themselves in the Hofmeister effect based on a series of recent experimental observations.

The concept of “water structure” has been invoked to explain all manner of aqueous phenomena.

Spatial decomposition schemes for infrared spectra reveal the importance of both dipolar couplings and correlations in particle motion in aqueous solutions of Na⁺ and Cl⁻.

Zundel (orange), Eigen (red) and hydration water (light blue) contributions to the THz/FIR extinction of the solvated proton.

Partial insight into the reaction mechanism of the photooxidation of 2-propanol over Au/TiO₂. 2-Propanol is activated by hole capture and converted to acetone requiring the presence of O₂ as an electron acceptor. The deposited Au nanoparticles are assumed to facilitate the electron transfer from the TiO₂ conduction band to adsorbed O₂.

New fundamental insights in NOE theory concerning the significance of dynamics and range are presented, using coarse-grained MD simulations.

This study uses complementary spectroscopic methods in combination with quantum chemical calculations to explore at a molecular level the ionic liquid [NC₄₁₁₁][NTf₂] from single ions to the bulk.

Polymer collapse despite cosolvent binding: solvation of extended coil conformations is entropically penalized, therefore stabilizing compact globular conformations in the coil-globule equilibrium of poly(N-isopropylacrylamide) in aqueous urea solution.

We analyze the temperature and pressure dependence of the apparent volume of a protein and its geometrical, interfacial and hydrational contributions.

Electronic excitation of a UV-absorbing unsymmetric β-diketone discloses intramolecular proton transfer among electronic ground as well as excited states.

We study the solvation properties of the ionic liquid 1-ethyl-3-methylimidazolium acetate ([eMIM]⁺[ACE]⁻) and the resulting dynamic behavior for differently charged model solutes at room temperature via atomistic molecular dynamics (MD) simulations of 500 ns length.

The Quantum Cluster Equilibrium (QCE) method computes cluster distributions and thermodynamic properties of binary methanol–water mixtures in agreement with experiments.

The influence of sugars on the dynamics of water is relatively long-ranged and involves collective structural effects.

Here we report on the ultrafast electron dynamics of the alkalis Na, K, and Cs coadsorbed with D₂O on Cu(111) surfaces, which we investigated with femtosecond time-resolved two-photon photoemission.

We report results of molecular dynamics (MD) simulations characterising the hydrogen bonding in mixtures of two different protic ionic liquids sharing the same cation: triethylammonium-methylsulfonate (TEAMS) and triethylammonium-triflate (TEATF).

Using small-angle X-ray scattering (SAXS), we obtained direct experimental evidence on the structure of hydrated polyatomic anions, with hydration effects starkly different from those of cations (J. Chem. Phys., 2011, 134, 064513).

Free Energy Perturbation calculations are employed to determine free energies of solvation (ΔG_solv) for benzene and benzene-derivatives at elevated pressures. Absolute and relative partial molar volumes are determined as the pressure derivative of ΔG_solv.

The grid cell theory method was used to elucidate perturbations in water network energetics in a range of protein–ligand complexes.

How accurate is bundled SPC water as inner shell solvent for hybrid all-atom/coarse-grained simulations?

The mesomorphic properties and the kinetics of the E/Z-photoisomerization in an ILC matrix of new azobenzene ILCs were investigated.

A fully atomistic molecular dynamics simulation predicts enhance induction of enantiomeric excess in the products of a reaction with a bifurcating reaction coordinate, when run in a chiral solvent.

We report a reactive neural network potential for protonated water clusters that accurately represents the density-functional theory potential-energy surface.

The mechanism of human IAPP aggregation is studied in the presence of three different classes of chaperones and crowding agents.

Effects of cosolvents and macromolecular crowding agents on the G-to-F-transformation of actin are studied. Drastic and diverse changes in the lag phase and association rates of polymerizing actin are observed under different solvent conditions.

Electrolyte components, which are typically not considered to be directly involved in catalytic processes at solid–liquid electrified interfaces, often demonstrate a significant or even drastic influence on the activity, stability and selectivity of electrocatalysts.

Water wets the D-covered Pt(111) surface (right), while it clusters at steps of D-covered Pt(533), (755), and (977) (left).