Related papers: Is hydrogen diffusion in amorphous metals non-Arrh…
The encapsulation of hydrogen within fullerene/fullerane cages offers a promising avenue for studying high pressure hydrogen dynamics. Through ab initio molecular dynamics simulations, we investigate the behavior of a system consisting of…
The characterisation of the atomic and molecular hydrogen content of high-redshift galaxies is a major observational challenge that will be addressed over the coming years with a new generation of radio telescopes. We investigate this…
Hydrogen at high temperature and pressure undergoes a phase transition from a liquid molecular phase to a conductive atomic state, or liquid metallic hydrogen, sometimes referred to as the plasma phase transition (PPT). The PPT phase line…
The hydrogen dynamics on a graphene sheet is studied in the presence of carbon vacancies. We analyze the motion of atomic H by means of molecular dynamics (MD) simulations, using a tight-binding Hamiltonian fitted to density-functional…
Fluid polyamorphism, the existence of multiple amorphous fluid states in a single-component system, has been observed or predicted in a variety of substances. A remarkable example of this phenomenon is the fluid-fluid phase transition in…
Chemical processes on the surface of icy grains play an important role in the chemical evolution in molecular clouds. In particular, reactions involving non-energetic hydrogen atoms accreted from the gaseous phase have been extensively…
We study hydrogen-bond dynamics in liquid water at low temperatures using molecular dynamics simulations. We find that bond lifetime (``fast dynamics'') has Arrhenius temperature dependence. We also calculate the bond correlation function…
We present a hydrodynamic theory describing pair diffusion in systems with periodic boundary conditions, thereby generalizing earlier work on self-diffusion [D\"unweg and Kremer, J. Chem. Phys. 1993, 99, 6983-6997; Yeh and Hummer, J. Phys.…
Hydrogen can be stored in containers or in materials. In materials it can exist in molecular or atomic forms. The atomic form can further exist as multiple phases. Molecular hydrogen can be adsorbed on the surface or can be present inside…
The stochastic dynamics of tracers arising from hydrodynamic fluctuations in a driven electrolyte is studied using a self-consistent field-theory framework in all dimensions. A plethora of scaling behaviour that includes two distinct…
Experimental results on the formation of molecular hydrogen on amorphous silicate surfaces are presented for the first time and analyzed using a rate equation model. The energy barriers for the relevant diffusion and desorption processes…
Rotation of non-circular hydraulic jumps is a recent experimental observation that lacks a theory based on first principles. Here we furnish a basic theory of this phenomenon founded on the shallow-water model of the circular hydraulic…
We study dissipation in inhomogeneous two-dimensional electron systems. We predict a relatively strong current-induced spatial asymmetry in the heating of the electron and phonon systems -- even if the inhomogeneity responsible for the…
Using molecular dynamics simulations, we predict that the inclusion of nonadiabatic electronic excitations influences the dynamics of preadsorbed hydrogen abstraction from the W(110) surface by hydrogen scattering. The hot-atom…
While anomalous diffusion coefficients with non-Arrhenius like temperature dependence are observed in a number of metals, a conclusive comprehensive framework of explanation has not been brought forward to date. Here, we use…
When an ensemble of particles interact hydrodynamically, they generically display large-scale transient structures such as swirls in sedimenting particles [1], or colloidal strings in sheared suspensions [2]. Understanding these…
Over times shorter than that required for relaxation of enthalpy, a liquid can exhibit striking heterogeneities. The picture of these heterogeneities is complex with transient patches of rigidity, irregular yet persistent, intersected by…
We study diffusion of self-interstitial atoms (SIAs) in vanadium via molecular dynamics simulations. The <111>-split interstitials are observed to diffuse one-dimensionally at low temperature, but rotate into other <111> directions as the…
Hydrodynamic flow in two-dimensional electron systems has so far been probed only by dc transport and scanning gate microscopy measurements. In this work we discuss theoretically signatures of the hydrodynamic regime in near-field optical…
We have used first-principles methods to investigate how metal atoms dispersed in the interlayer space of graphitic materials affect their hydrogen-binding properties. We have considered ideal stage-one metal-intercalated graphites of…