相关论文: Robust Diffusive Proton Motions in Phase IV of Sol…
We propose a new, physically motivated fitting function for density PDFs in turbulent gas. Although it is known that when gas is isothermal, the PDF is approximately lognormal in the core, high-resolution simulations show large deviations…
Molecular dynamics simulations are used to study the mechanism and kinetics of hydrated electron diffusion. The electron center of mass is found to exhibit Brownian-type behavior with a diffusion coefficient considerably greater than that…
We study the dynamics of a self-propelled particle advected by a steady laminar flow. The persistent motion of the self-propelled particle is described by an active Ornstein-Uhlenbeck process. We focus on the diffusivity properties of the…
The internal dynamics of macro-molecular systems is characterized by widely separated time scales, ranging from fraction of ps to ns. In ordinary molecular dynamics simulations, the elementary time step dt used to integrate the equation of…
The more we learn about the cytoplasm of cells, the more we realise that the cytoplasm is not uniform but instead is highly inhomogeneous. In any inhomogeneous solution, there are concentration gradients, and particles move either up or…
We demonstrate that discontinuous shear thickening (DST) can occur even in moderately dense, inertial suspensions of hydrodynamically interacting, frictionless soft particles. Using the Lubrication-Friction Discrete Element Method, our…
Density functional calculations are employed to study the molecular dissociation of hydrogen on graphene, the diffusion of chemisorbed atomic species, and the electronic properties of the resulting hydrogen on graphene system. Our results…
We study the effects of heterogeneity on interfacial pinning and hydrodynamic drag using molecular dynamics (MD) simulations of Janus nanospheres at a liquid/vapor interface. We construct the free energy landscape for this system, both in…
The dynamics of steps on crystal surfaces is considered. In general, the meandering of the steps obeys a subdiffusive behaviour. The characteristic asymptotic time laws depend on the microscopic mechanism for detachment and attachment of…
Heterostructures of 2D materials offer a fertile ground to study ion transport and charge storage. Here we employ ab initio molecular dynamics to examine the proton-transfer/diffusion and redox behavior in a water layer confined in the…
It is believed that turbulence may have a significant impact on star formation and the dynamics and evolution of the molecular clouds in which this occurs. It is also known that non-ideal magnetohydrodynamic effects influence the nature of…
Transport of rodlike particles in confinement environments of macromolecular networks plays crucial roles in many important biological processes and technological applications. The relevant understanding has been limited to thin rods with…
Recent advances in scanning transmission electron microscopy (STEM) allow to observe solid-state transformations and reactions in materials induced by thermal stimulus or electron beam on the atomic level. However, despite the rate at which…
Since its foundations, more than one hundred years ago, the field of structural biology has strived to understand and analyze the properties of molecules and their interactions by studying the structure that they take in 3D space. However,…
Mineral dissolution in porous media is classically partitioned into static regimes within the Pe-Da plane, but this framework fails to capture the dissolution behavior of structurally complex rocks. Using three-dimensional micro-continuum…
Experiments [1] have shown that auto-kirigami structures can grow on the surface of graphene because the graphene-graphene adhesion energy is greater than the graphene-substrate interaction. In this work molecular dynamics (MD) simulations…
Turbulence and magnetic fields are components of the interstellar medium and are interconnected through plasma processes. In particular, the magnetic flux transport in the presence of magneto-hydrodynamic (MHD) turbulence is an essential…
Visualizing the electron dynamics in four dimensions of space and time is crucial to the understanding of several ubiquitous processes in nature. Hence, ultrafast X-ray and electron imaging tools have been developed to probe the dynamics of…
The use of molecular dynamics (MD) simulations has led to promising results to unravel the atomistic origins of adhesive wear, and in particular for the onset of wear at nanoscale surface asperities. However, MD simulations come with a high…
We present a new high-order accurate Lagrangian discontinuous Galerkin (DG) hydrodynamic method to simulate material dynamics (for e.g., gasses, fluids, and solids) with up to fourth-order accuracy on cubic meshes. The variables, such as…