Related papers: Hydrogen Dynamics in Superprotonic CsHSO4
We report extensive Monte Carlo and event-driven molecular dynamics simulations of the fluid and liquid phase of a primitive model for silica recently introduced by Ford, Auerbach and Monson [J. Chem. Phys. 17, 8415 (2004)]. We evaluate the…
Water mediates a broad range of chemical reactions, including proton transfer, bond rearrangement, and conventional radical processes, defining a continuously expanding repertoire of intrinsic reactivity. However, roaming, a fundamental…
Using the density functional theory calculations, we show that the oxygen functional groups exhibit unexpected spontaneously dynamic behaviors on the interior surface of single-walled carbon nanotubes (SWCNT). Two types of dynamic oxygen…
The potential energy surface of the H13 proton in base cytosine of the DNA molecules is calculated {\it ab initio} at the Gaussian98 MP2/6-311G(d,p) level. Two potential wells are found. One corresponds to the normal cytosine, while the…
We investigate the electronic and phonon properties of hydrogen sulfide (SH$_3$) under ultrahigh pressure to elucidate the origin of its high-T$_c$ superconductivity. Contrary to the prevailing belief that the metalized S-H $\sigma$ bond is…
Molecules with an excess number of hydrogen-bonding partners play a crucial role in fundamental chemical processes, ranging from the anomalous diffusion in supercooled water to the transport of aqueous proton defects and the ordering of…
The local structure of liquid water as a function of temperature is a source of intense research. This structure is intimately linked to the dynamics of water molecules, which can be measured using Raman and infrared spectroscopies. The…
A soliton model for proton conductivity in Langmuir films is presented. The model contains three real scalar fields describing the hydrogen involved in the conduction, the hydrophilic head of the Langmuir film, and the water. Soliton…
$LaH_{10}$, as a member of hydrogen-rich superconductors, has a superconducting critical temperature of 250 K at high pressures, which exhibits the possibility of solving the long-term goal of room temperature superconductivity. Considering…
Hydrogen bond symmetrization is a fundamental pressure-induced transformation in which the distinction between donor and acceptor sites vanishes, resulting in a symmetric hydrogen-bond network. While extensively studied in pure ice, most…
Understanding the microscopic origins of collective reorientational motions in aqueous systems requires techniques that allow us to reach beyond our chemical imagination. Herein, we elucidate a mechanism using unsupervised learning, showing…
We investigate the transport dynamics of partons in proton-proton collisions at the Large Hadron Collider using a Boltzmann transport approach, the parton cascade model. The calculations include semi-hard pQCD interaction of partons…
Metal-support interfaces fundamentally govern the catalytic performance of heterogeneous systems through complex interactions. Here, utilizing operando transmission electron microscopy, we uncovered a type of looping metal-support…
Small molecules that interact strongly with water were the subject of this molecular dynamics (MD) study. These solutes include a cryoprotectant (DMSO), a polyalcohol [CH$_2$(OH)$_2$], carboxylic acid conjugates (HCOOH and HCOONa), an…
Ionic transport in conventional ionic solids is generally considered to proceed via independent diffusion events or "hops''. This assumption leads to well-known Arrhenius expressions for transport coefficients, and is equivalent to assuming…
Rapid new developments have occurred in superfluid hydrodynamics since the discovery of a host of unusual phenomena which arise from the diverse structure and dynamics of quantized vortices in 3He superfluids. These have been studied in…
Rate theory and DFT calculations of hydrogen evolution reaction (HER) on MoS2 with Co, Ni and Pt impurities show the significance of dihydrogen (H2*) complex where both hydrogen atoms are interacting with the surface. Stabilization of such…
Ion channels selectively transport ions, yet the underlying mechanisms remain elusive. We propose a physical model based on the Driven Damped Harmonic Oscillator (DDHO), where self-organizing turbulent structures in the ionic flow generate…
We investigate the curvature-dependence of water dynamics in the vicinity of hydrophobic spherical solutes using molecular dynamics simulations. For both, the lateral and perpendicular diffusivity as well as for H-bond kinetics of water in…
This work considers how the properties of hydrogen bonded complexes, D-H....A, are modified by the quantum motion of the shared proton. Using a simple two-diabatic state model Hamiltonian, the analysis of the symmetric case, where the donor…