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Themed collection Bunsentagung 2015: Solvation Science

27 items
Editorial

Editorial of the PCCP themed issue on “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.

Graphical abstract: Editorial of the PCCP themed issue on “Solvation Science”
From the themed collection: Bunsentagung 2015: Solvation Science
Perspective

Ion specific effects: decoupling ion–ion and ion–water interactions

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.

Graphical abstract: Ion specific effects: decoupling ion–ion and ion–water interactions
From the themed collection: Bunsentagung 2015: Solvation Science
Perspective

Water structure and chaotropicity: their uses, abuses and biological implications

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

Graphical abstract: Water structure and chaotropicity: their uses, abuses and biological implications
From the themed collection: Bunsentagung 2015: Solvation Science
Communication

Solvation shell resolved THz spectra of simple aqua ions – distinct distance- and frequency-dependent contributions of solvation shells

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.

Graphical abstract: Solvation shell resolved THz spectra of simple aqua ions – distinct distance- and frequency-dependent contributions of solvation shells
From the themed collection: Bunsentagung 2015: Solvation Science
Open Access Paper

A THz/FTIR fingerprint of the solvated proton: evidence for Eigen structure and Zundel dynamics

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

Graphical abstract: A THz/FTIR fingerprint of the solvated proton: evidence for Eigen structure and Zundel dynamics
From the themed collection: Bunsentagung 2015: Solvation Science
Paper

On the role of gold nanoparticles in the selective photooxidation of 2-propanol over Au/TiO2

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.

Graphical abstract: On the role of gold nanoparticles in the selective photooxidation of 2-propanol over Au/TiO2
From the themed collection: Bunsentagung 2015: Solvation Science
Paper

The intermolecular NOE is strongly influenced by dynamics

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

Graphical abstract: The intermolecular NOE is strongly influenced by dynamics
From the themed collection: Bunsentagung 2015: Solvation Science
Paper

Understanding the ionic liquid [NC4111][NTf2] from individual building blocks: an IR-spectroscopic study

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.

Graphical abstract: Understanding the ionic liquid [NC4111][NTf2] from individual building blocks: an IR-spectroscopic study
From the themed collection: Bunsentagung 2015: Solvation Science
Paper

On the urea induced hydrophobic collapse of a water soluble polymer

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.

Graphical abstract: On the urea induced hydrophobic collapse of a water soluble polymer
From the themed collection: Bunsentagung 2015: Solvation Science
Paper

Exploring volume, compressibility and hydration changes of folded proteins upon compression

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

Graphical abstract: Exploring volume, compressibility and hydration changes of folded proteins upon compression
From the themed collection: Bunsentagung 2015: Solvation Science
Paper

Monitoring ultrafast intramolecular proton transfer processes in an unsymmetric β-diketone

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

Graphical abstract: Monitoring ultrafast intramolecular proton transfer processes in an unsymmetric β-diketone
From the themed collection: Bunsentagung 2015: Solvation Science
Open Access Paper

Solvent effects of 1-ethyl-3-methylimidazolium acetate: solvation and dynamic behavior of polar and apolar solutes

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.

Graphical abstract: Solvent effects of 1-ethyl-3-methylimidazolium acetate: solvation and dynamic behavior of polar and apolar solutes
From the themed collection: Bunsentagung 2015: Solvation Science
Open Access Paper

Structural properties of methanol–water binary mixtures within the quantum cluster equilibrium model

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

Graphical abstract: Structural properties of methanol–water binary mixtures within the quantum cluster equilibrium model
From the themed collection: Bunsentagung 2015: Solvation Science
Paper

A femtosecond mid-infrared study of the dynamics of water in aqueous sugar solutions

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

Graphical abstract: A femtosecond mid-infrared study of the dynamics of water in aqueous sugar solutions
From the themed collection: Bunsentagung 2015: Solvation Science
Open Access Paper

Ultrafast electron dynamics at water covered alkali adatoms adsorbed on Cu(111)

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.

Graphical abstract: Ultrafast electron dynamics at water covered alkali adatoms adsorbed on Cu(111)
From the themed collection: Bunsentagung 2015: Solvation Science
Open Access Paper

Hydrogen bonding in a mixture of protic ionic liquids: a molecular dynamics simulation study

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).

Graphical abstract: Hydrogen bonding in a mixture of protic ionic liquids: a molecular dynamics simulation study
From the themed collection: Bunsentagung 2015: Solvation Science
Paper

Long-range ion–water and ion–ion interactions in aqueous solutions

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).

Graphical abstract: Long-range ion–water and ion–ion interactions in aqueous solutions
From the themed collection: Bunsentagung 2015: Solvation Science
Paper

Determination of partial molar volumes from free energy perturbation theory

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

Graphical abstract: Determination of partial molar volumes from free energy perturbation theory
From the themed collection: Bunsentagung 2015: Solvation Science
Open Access Paper

Evaluation of water displacement energetics in protein binding sites with grid cell theory

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

Graphical abstract: Evaluation of water displacement energetics in protein binding sites with grid cell theory
From the themed collection: Bunsentagung 2015: Solvation Science
Open Access Paper

Systematic evaluation of bundled SPC water for biomolecular simulations

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

Graphical abstract: Systematic evaluation of bundled SPC water for biomolecular simulations
From the themed collection: Bunsentagung 2015: Solvation Science
Paper

Photoresponsive ionic liquid crystals based on azobenzene guanidinium salts

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

Graphical abstract: Photoresponsive ionic liquid crystals based on azobenzene guanidinium salts
From the themed collection: Bunsentagung 2015: Solvation Science
Open Access Paper

Prediction of enhanced solvent-induced enantioselectivity for a ring opening with a bifurcating reaction path

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.

Graphical abstract: Prediction of enhanced solvent-induced enantioselectivity for a ring opening with a bifurcating reaction path
From the themed collection: Bunsentagung 2015: Solvation Science
Paper

Representing the potential-energy surface of protonated water clusters by high-dimensional neural network potentials

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

Graphical abstract: Representing the potential-energy surface of protonated water clusters by high-dimensional neural network potentials
From the themed collection: Bunsentagung 2015: Solvation Science
Paper

Modulation of human IAPP fibrillation: cosolutes, crowders and chaperones

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

Graphical abstract: Modulation of human IAPP fibrillation: cosolutes, crowders and chaperones
From the themed collection: Bunsentagung 2015: Solvation Science
Paper

Cosolvent and crowding effects on the polymerization kinetics of actin

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.

Graphical abstract: Cosolvent and crowding effects on the polymerization kinetics of actin
From the themed collection: Bunsentagung 2015: Solvation Science
Paper

Non-covalent interactions in water electrolysis: influence on the activity of Pt(111) and iridium oxide catalysts in acidic media

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.

Graphical abstract: Non-covalent interactions in water electrolysis: influence on the activity of Pt(111) and iridium oxide catalysts in acidic media
From the themed collection: Bunsentagung 2015: Solvation Science
Paper

Long-range influence of steps on water adsorption on clean and D-covered Pt surfaces

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

Graphical abstract: Long-range influence of steps on water adsorption on clean and D-covered Pt surfaces
From the themed collection: Bunsentagung 2015: Solvation Science
27 items

About this collection

This is the official themed issue of the international Bunsentagung 2015 on the same theme organised by the Deutsche Bunsen-Gesellschaft (DBG) during 14-16 May 2015 at the Ruhr-Universität Bochum in Germany. The issue features high quality and original research on the theme “Solvation Science”, and was Guest Edited by Karina Morgenstern, Dominik Marx, Martina Havenith, and Martin Muhler.

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