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A good representation of mesoscopic fluids is required to combine with molecular simulations at larger length and time scales (De Fabritiis {\it et. al}, Phys. Rev. Lett. 97, 134501 (2006)). However, accurate computational models of the…
Heterogeneity in dynamics in the form of non-Gaussian molecular displacement distributions appears ubiquitously in soft matter. We address the quantification of such heterogeneity using an information-theoretic measure of the distance…
Random walk has wide applications in many fields, such as machine learning, biology, physics, and chemistry. Random walk can be discrete or continuous in time and space. Asymmetric random walk could be described by drift-diffusion equation.…
In the wake of previous studies on the rattling-and-jumping diffusion in smectic liquid crystal phases of colloidal rods, we analyze here for the first time the heterogeneous dynamics in columnar phases. More specifically, we perform…
First-principle modeling of dense hydrogen is crucial in materials and planetary sciences. Despite its apparent simplicity, predicting the ionic and electronic structure of hydrogen is a formidable challenge, and it is connected with the…
The presence of hydrogen traps within a metallic alloy influences the rate of hydrogen diffusion. The electro-permeation (EP) test can be used to assess this: the permeation of hydrogen through a thin metallic sheet is measured by suitable…
Non-Gaussian displacement distributions are universal predictors of dynamic heterogeneity in slowly varying environments. Here, we explore heterogeneous dynamics in supercooled liquid using molecular dynamics simulations and show the…
We examine the chemical properties of 5 cosmological hydrodynamical simulations of an M33-like disc galaxy which have been shown to be consistent with the morphological characteristics and bulk scaling relations expected of late-type…
The hydrogen phase diagram has a number of unusual features which are generally well reproduced by density functional calculations. Unfortunately, these calculations fail to provide good physical insights into why those features occur. In…
We study diffusion of colloids on a fluid-fluid interface using particle simulations and fluctuating hydrodynamics. Diffusion on a two-dimensional interface with three-dimensional hydrodynamics is known to be anomalous, with the collective…
Hydrogen incorporation in native surface oxides of metal alloys often controls the onset of metal hydriding, with implications for materials corrosion and hydrogen storage. A key representative example is titania, which forms as a…
We propose a heterogeneous reaction-diffusion model for the hydration and setting of cement. The model is based on diffusional ion transport and on cement specific chemical dissolution/precipitation reactions under spatial heterogeneous…
Phase I of hydrogen has several peculiarities. Despite having a close-packed crystal structure, it is less dense than either the low temperature Phase II or the liquid phase. At high pressure, it transforms into either phase III or IV,…
Zirconium alloys are widely used in the nuclear industry because of their high strength, good corrosion resistance and low neutron absorption cross-section. However, zirconium has strong affinity for hydrogen which leads to hydrogen…
Particle diffusion in rotating drums is studied via computer simulations using a full 3-D model which does not involve any arbitrary input parameters. The diffusion coefficient for single-component systems agree qualitatively with previous…
We consider non-equilibrium evolution of non-Gaussian fluctuations within relativistic hydrodynamics relevant for the QCD critical point search in heavy-ion collision experiments. We rely on the hierarchy of relaxation time scales, which…
We report first principles ab initio density functional calculations of hydrogen dynam- ics in hydrogenated amorphous silicon. Thermal motion of the host Si atoms drives H diffusion, as we demonstrate by direct simulation and explain with…
Infrared pump-probe spectroscopy provides detailed information on the dynamics of hydrogen-bonded liquids. Due to dissipation of the absorbed pump pulse energy, also thermal equilibration dynamics contributes to the observed signal.…
Transition of molecular hydrogen to atomic ionized state with increase of temperature and pressure poses still unresolved problems for experimental methods and theory. Here we analyze the dynamics of this transition and show its…
Hydrogen embrittlement can result in a sudden failure in metallic materials, which is particularly harmful in industrially relevant alloys, such as steels. A more comprehensive understanding of hydrogen interactions with microstructural…