相关论文: The coupling of the hydrated proton to its first s…

We use ab initio simulations to study the static and dynamic properties of a sodium borosilicate liquid with composition 3Na_2O-B_2O_3-6SiO_2, i.e. a system that is the basis of many glass-forming materials. In particular we focus on the…

Liquid-liquid phase transition (LLPT) in supercooled water has been a long-standing controversial issue. We show simulation results of real stable first-order phase transitions between high and low density liquid (HDL and LDL)-like…

A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…

It is well known that the Solar System is presently moving through a partially ionized local interstellar medium. This gives rise to a counter-flow situation requiring a consistent description of behaviour of the two fluids -- ions and…

In models of Pt 111 and Pt 100 surfaces in water, motions of molecules in the first hydration layer are spatially and temporally correlated. To interpret these collective motions, we apply quantitative measures of dynamic heterogeneity that…

The water hydration shell has decisive impact on the structural and functional properties of RNA. Changes of RNA structure upon melting and in biochemical processes are accompanied by a change of hydration patterns, a process which is…

Understanding the molecular and electronic structure of electrolytes at interfaces requires an analysis of the interactions between the electrode surface, the ions, and the solvent environment on equal footing. Here, we tackle this…

A molecular level understanding of the properties of electroactive vanadium species in aqueous solution is crucial for enhancing the performance of vanadium redox flow batteries (RFB). Here, we employ Car-Parrinello molecular dynamics…

(Abridged) Mid- and far-infrared observations of the environment around embedded protostars reveal a plethora of high excitation molecular and atomic emission lines. In this work we present spectro-imaging observations of the HH211 system…

(Abridged) Water is a key tracer of dynamics and chemistry in low-mass protostars, but spectrally resolved observations have so far been limited in sensitivity and angular resolution. In this first systematic survey of spectrally resolved…

The ionization constant of water Kw is currently determined on the proton conductivity sigma1 which is measured at frequencies lower than 10^7 Hz. Here, we develop the idea that the high frequency conductivity sigma2 (~10^11 Hz), rather…

The electric double layer is an important structure that appears at charged liquid interfaces, and it determines the performance of various electrochemical devices such as supercapacitors and electrokinetic energy converters. Here the…

When analyzing the broadband absorption spectrum of liquid water (10^10 - 10^13 Hz), we find its relaxation-resonance features to be an indication of Frenkel's translation-oscillation motion of particles, which is fundamentally inherent to…

To elucidate the possible role of structural waters in stabilizing bent DNA, various conformations of AT-containing decamers, (A5T5)2 and A10:T10, were studied by Monte Carlo simulations. The duplexes were constrained to reproduce the NMR…

Ice nucleation is a process of great relevance in physics, chemistry, technology and environmental sciences, much theoretical and experimental efforts have been devoted to its understanding, but still it remains a topic of intense research.…

One of the many peculiar properties of water is the pronounced deviation of the proton momentum distribution from Maxwell-Boltzmann behaviour. This deviation from the classical limit is a manifestation of the quantum mechanical nature of…

The behavior of liquid water under an electric field is a crucial phenomenon in science and engineering. However, its detailed description at a microscopic level is difficult to achieve experimentally. Here we report on the first ab initio…

Hydrogen bonding is essential in electron transfer processes at water-electrode interfaces. We study the impact of the H-bonding of water as a solvent molecule on real-time electron transfer dynamics across a Cs+-Cu(111) ion-metal interface…

Dielectric spectra (10^4-10^11 Hz) of water and ice at 0 {\deg}C are considered in terms of proton conductivity and compared to each other. In this picture, the Debye relaxations, centered at 1/{\tau}_W ~ 20 GHz (in water) and 1/{\tau}_I ~…

Biomolecules couple to their aqueous environment through a variety of noncovalent interactions. Local structures at the surface of DNA and RNA are frequently determined by hydrogen bonds with water molecules, complemented by non-specific…