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The microphysics of electron and photon propagation in liquid argon is a key component of detector design and calibrations needed to construct and perform measurements within a wide range of particle physics experiments. As experiments grow…
Previous studies have suggested a crossover from superdiffusive to normal heat transport in one-dimensional (1D) anharmonic oscillator systems with a double-well type interatomic interaction like $V(\xi)=-\xi^2/2+\xi^4/4$, when the system…
While fluids near a solid surface are at the core of applications in energy storage/conversion, electrochemistry/electrowetting and adsorption/catalysis, their nanoscale behavior remains only partially deciphered. Beyond conventional…
We study electromagnetic pulse propagation in an indium tin oxide nanolayer in the linear and nonlinear regimes. We use the constitutive relations to reconstruct the effective dielectric constant of the medium, and show that nonlocal…
Lithium-ion batteries rely on particulate porous electrodes to realize high performance, especially the fast-charging capability. To minimize the particle-wise reaction heterogeneities that may lead to local hot spots, deeper understandings…
We present a systematic characterization of the fractal conduction pathways governing ionic transport in a non-crystalline solid below the glass-transition temperature. Using classical molecular dynamics simulations of lithium metasilicate,…
We combine quantum-chemical calculations and molecular dynamics simulations to consider aqueous ion flow across non-axisymmetric nanopores in monolayer graphene and MoS$_2$. When the pore-containing membrane is subject to uniaxial tensile…
We reveal a dramatic departure of electron thermodiffusion in solids relative to the commonly accepted picture of the ideal free-electron gas model. In particular, we show that the interaction with the lattice and impurities, combined with…
Highly energetic ions that impact materials have applications from semiconductor industry to medicine, and are fundamentally interesting as they trigger multi-length and time-scale processes. In particular, they excite electrons into…
Hypothesis:Diffusion in confinement is an important fundamental problem with significant implications for applications of supported liquid phases. However, resolving the spatially dependent diffusion coefficient, parallel and perpendicular…
Hypothesis A prototypical modelling approach is required for a full characterisation of the static and equilibrium dynamical properties of confined ionic liquids (ILs), in order to gain predictive power of properties that are difficult to…
We investigate the direct-current response of crystalline organic semiconductors in the presence of finite external electric fields by the quantum-classical Ehrenfest dynamics complemented with instantaneous decoherence corrections (IDC).…
The electron kinetics in moving and standing striations in direct current and radio-frequency discharges is studied. The discharge current is such that the thermalizing electron-electron collisions are negligible and the hydrodynamic…
Heterogeneous media constitute random disordered environments where transport is drastically hindered. Employing extensive molecular dynamics simulations, we investigate the spatio-temporal dynamics of tracer particles in the Lorentz model…
In this report we review the method of explicit calculations of interatomic exchange interactions of magnetic materials. This involves exchange mechanisms normally referred to as Heisenberg exchange, Dzyaloshinskii-Moriya interaction and…
Ion migration in WO$_3$ is a critical process for various technological applications, such as in batteries, electrochromic devices and energy-efficient brain-inspired computing devices. In this study, we investigate the migration mechanisms…
The transient evolution of carriers in an intrinsic graphene under ultrafast excitation, which is caused by the collisionless interband transitions, is studied theoretically. The energy relaxation due to the quasielastic acoustic phonon…
The dynamic electron-ion collisions play an important rolein determining the static and transport properties of warmdense matter (WDM). Electron force field (eFF) method is applied to study the ionic transport properties of warm…
We investigate the diffusiophoresis of a non-polarizable droplet laden with soluble ionic surfactant, for which the surface charge arises from adsorption of surfactant at the fluid-fluid interface. Unlike previous studies that assume either…
In this paper, we explore osmotic transport by means of molecular dynamics (MD) simulations. We first consider osmosis through a membrane, and investigate the reflection coefficient of an imperfectly semi-permeable membrane, in the dilute…