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The atomic-scale response of inhomogeneous fluids at interfaces and surrounding solute particles plays a critical role in governing chemical, electrochemical and biological processes at such interfaces. Classical molecular dynamics…
Recent advances in nanofluidics have enabled the confinement of water down to a single molecular layer. Such monolayer electrolytes show promise in achieving bio-inspired functionalities through molecular control of ion transport. However,…
A previously-developed hybrid particle-continuum method [J. B. Bell, A. Garcia and S. A. Williams, SIAM Multiscale Modeling and Simulation, 6:1256-1280, 2008] is generalized to dense fluids and two and three dimensional flows. The scheme…
We employ two different atomistic methods to investigate solute-defect interactions in nanosized palladium-hydrogen (Pd-H) systems across multiple time scales. The first method, referred to as Diffusive Molecular Dynamics (DMD), focuses on…
The emergence of new nanoporous materials, based e.g. on 2D materials, offers new avenues for water filtration and energy. There is accordingly a need to investigate the molecular mechanisms at the root of the advanced performances of these…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
We briefly review helicity dynamics, inverse and bi-directional cascades in fluid and magnetohydrodynamic (MHD) turbulence, with an emphasis on the latter. The energy of a turbulent system, an invariant in the non-dissipative case, is…
We test a new "hybrid" scheme for simulating dynamical fluid flows in which cylindrical components of the momentum are advected across a rotating Cartesian coordinate mesh. This hybrid scheme allows us to conserve angular momentum to…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
A subsystem approach for obtaining electron binding energies in the valence region and apply it to the case of halide ions (X$^-$, X = F-At) in water. This approach is based on electronic structure calculations combining the relativistic…
We experimentally, numerically and analytically explore the diffusive transport of active colloidal particles with sensory delay, navigating motility landscapes in which the self-propulsion speed depends on space. We show how the transport…
The study of ion transport in electrochemically active materials for energy storage systems requires simulations on quantum- atomistic- and mesoscales. The methods accessing these scales not only have to be effective but also well…
Oxyhydrides have drawn attention because of their fast ion conductivity and strong reducing properties. Recently, hydride ion migration in SrTiO$_{3-x}$H$_{x}$ oxyhydride crystals has been investigated, showing that hydride ion migration is…
We exactly solve the relaxation-time approximation Boltzmann equation for a system which is transversely homogeneous and undergoing boost-invariant longitudinal expansion. We compare the resulting exact numerical solution with approximate…
Solute-intercalation-induced phase separation creates spatial heterogeneities in host materials, a phenomenon ubiquitous in batteries, hydrogen storage, and other energy devices. Despite many efforts, probing intercalation processes at the…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
The framework of anisotropic hydrodynamics is generalized to include finite particle masses. Two schemes are introduced and their predictions compared with exact solutions of the kinetic equation in the relaxation time approximation. The…
Dynamic Monte Carlo simulations are used to study coupled transport (co-transport) through sub-nanometer-diameter pores. In this classic Hodgkin-Keynes mechanism, an ion species uses the large flux of an abundant ion species to move against…
We derive hydrodynamics of a prototypical one dimensional model, having variable-range hopping, which mimics passive diffusion and ballistic motion of active, or self-propelled, particles. The model has two main ingredients - the hardcore…
A recently obtained set of the equations for leading-order (3+1)D anisotropic hydrodynamics is tested against exact solutions of the Boltzmann equation with the collisional kernel treated in the relaxation time approximation. In order to…