相关论文: Hydrogen Dynamics in Superprotonic CsHSO4
It has recently been shown that the TIP4P/Ice model of water can be studied numerically in metastable equilibrium at and below its liquid-liquid critical temperature. We report here simulations along a subcritical isotherm, for which two…
We study the transport of methane in the external water envelopes surrounding water-rich super-Earths and estimate its outgassing into the atmosphere. We investigate the influence of methane on the thermodynamics and mechanics of the water…
The hydrogen bond is usually described within the clamped nucleus approximation in which electronic and vibrational motions are considered separately. This approach leads to a double-well potential which facilitates proton tunnelling. In…
This article updates version 1 by restricting consideration to only the resistive data and excluding the questioned 287.7-K datum reported for carbonaceous sulfur hydride in Snider et al., Nature $\textbf{585}$, 373 (2020). The…
Hydrous minerals contribute largely to the transport and distribution of water into the mantle of earth to regulate the process of deep-water cycle. Brucite is one of the simplest layered dense hydrous mineral belonging to MgO-SiO2-H2O…
In part I of this paper the electric behaviour of pure water is described by an interstitial-ice model, the so-called Protonic-Semiconductor Interstitial-Ice or PSII model. Liquid water consists of an intact ice-like lattice with a…
We present neutron scattering results for the dynamic response by superfluid and normal-fluid 4He and the results of a simple perturbation-theory analysis which allows us to describe all aspects of the observed behavior by considering only…
We have employed non-adiabatic molecular dynamics based on time-dependent density-functional theory to characterize the scattering behaviour of a proton with the Li$_4$ cluster. This technique assumes a classical approximation for the…
The lifetime of a hydrogen bond between water and dimethyl sulfoxide (DMSO) is found to be considerably longer than that between two water molecules in the neat water. This is counter-intuitive because the charge on the oxygen in DMSO is…
Quantum calculations on the voltage sensing domain (VSD) of the Kv1.2 potassium channel (pdb: 3Lut)have been carried out on a 904 atoms subset of the VSD, plus 24 water molecules. Side chains pointing away from the center of the VSD were…
We investigate the elementary steps at the microscopic level for proton diffusion in brucite under high pressure, which results from a complex interplay between two processes: the O-H reorientations motion around the $\mathbf c$ axis and…
Co$_3$O$_4$ is an important catalyst for the oxidation of organic molecules in the liquid phase. Still, understanding the atomistic details of Co$_3$O$_4$-water interfaces under operando conditions remains extremely challenging. While ab…
The Fenna Mathews Olson (FMO) complex of green sulphur bacteria is an example of a photosynthetic pigment protein complex, in which the electronic properties of the pigments are modified by the protein environment to promote efficient…
At the fundamental level, our understanding of water hydrogen-bond dynamics has been largely built on the detailed analysis of classical molecular simulations. The latter served to develop a plethora of hydrogen bond definitions based on…
The cross sections of the high energy proton-proton scattering are studied in a holographic QCD model, focusing on the Regge regime. In our model setup, the involved nonperturbative partonic dynamics is described by the Pomeron exchange,…
Understanding of recently reported putative close-to-room-temperature superconductivity in C-S-H compounds at 267 GPa demands reproducible synthesis protocol as well as knowledge of its structure and composition. We synthesized C-S-H…
Sodium-ion batteries are a cost-effective and sustainable alternative to lithium-ion systems for large-scale energy storage. Hard carbon (HC) anodes, composed of disordered graphitic and amorphous domains, offer high capacity but exhibit…
Experiments have evidenced proton pairing in Y-doped BaZrO3. However, the nature of proton pairing and its impact on conduction remain insufficiently understood theoretically. Here, through quantitative computational analysis of…
We present an ab initio molecular dynamics (MD) investigation of the tautomeric equilibrium for aqueous solutions of glycine and acetone at realistic experimental conditions. Metadynamics is used to accelerate proton migration among…
We numerically investigate the hydrodynamics of a compound drop in a plane Poiseuille flow under Stokes regime. A neutrally buoyant, initially concentric compound drop is released into a fully developed flow, where it migrates to its…