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We derive generalized charge energy rate equations for organic solids and biomolecular aggregates, even when these are dynamically disordered. These equations suggest that the transport in such cases rely on both drift and diffusion…
Predicting diffusion in chemically complex alloys remains challenging due to the strong dependence of migration barriers on local atomic environments. Here, we develop a first-principles-informed framework that directly learns…
In a one dimensional lattice thermal fluctuations destroy the long-range order making particles of the lattice move on a scale much larger than the lattice spacing. We discuss the assumption that this motion may be responsible for the…
Interest in the dynamical arrest leading to a fluid --> solid transition in thermal and athermal systems has led to questions about the nature of these transitions. These jamming transitions may be dependent on the influence of extended…
Energy transport in one-dimensional chains of particles with three conservation laws is generically anomalous and belongs to the Kardar-Parisi-Zhang dynamical universality class. Surprisingly, some examples where an apparent normal heat…
Diffusive transport of small molecules within the internal structures of biological and synthetic material systems is complex because the crowded environment presents chemical and physical barriers to mobility. We explored this mobility…
It is well-recognized that granular media under rapid flow conditions can be modeled as a gas of hard spheres with inelastic collisions. At moderate densities, a fundamental basis for the determination of the granular hydrodynamics is…
We present here a summary of some recent techniques used for atomistic studies of thin film growth and morphological evolution. Specific attention is given to a new kinetic Monte Carlo technique in which the usage of unique labeling schemes…
This work derives the Navier--Stokes hydrodynamic equations for a model of a confined, quasi-two-dimensional, $s$-component mixture of inelastic, smooth, hard spheres. Using the inelastic version of the revised Enskog theory, macroscopic…
Molecular dynamics simulations are performed to study spatially heterogeneous dynamics in a model of viscous silica above and below the critical temperature of the mode coupling theory, $T_{MCT}$. Specifically, we follow the evolution of…
The quasi-coherent effects in two-dimensional incompressible turbulence are analyzed starting from the test particle trajectories. They can acquire coherent aspects when the stochastic potential has slow time variation and the motion is not…
We study the diffusion of an ensemble of overdamped particles sliding over a tilted random poten- tial (produced by the interaction of a particle with a random polymer) with long-range correlations. We found that the diffusion properties of…
We investigate transport in several translationally invariant spin-1/2 chains in the limit of high temperatures. We concretely consider spin transport in the anisotropic Heisenberg chain, the pure Heisenberg chain within an alternating…
In this work we investigate the dynamical properties of a mixture of mutually interacting spherical molecules of different masses and sizes. From an analysis of the microscopic laws governing the motion of the molecules we derive a set of…
Soft-granular media, such as dense emulsions, foams or tissues, exhibit either fluid- or solid-like properties depending on the applied external stresses. Whereas bulk rheology of such materials has been thoroughly investigated, the…
Establishing viable solid-state synthesis pathways for novel inorganic materials remains a major challenge in materials science. Previous pathway design methods using pair-wise reaction approaches have navigated the thermodynamic landscape…
We study the transport properties of a system of active particles moving at constant speed in an heterogeneous two-dimensional space. The spatial heterogeneity is modeled by a random distribution of obstacles, which the active particles…
Enhancing properties and performances of aluminium alloys by a control of their solidification is pivotal in automotive and aerospace industries. The fundamental role of the structure-diffusion relationship is investigated for Al-Mg-Si…
Disordered hyperuniform many-particle systems have attracted considerable recent attention. One important class of such systems is the classical ground states of "stealthy potentials." The degree of order of such ground states depends on a…
We discuss hydrogen diffusion and solubility in aluminum alloyed Fe-Mn alloys. The systems of interest are subjected to tetragonal and isotropic deformations. Based on ab initio modelling, we calculate solution energies, then employ…