Related papers: Metadynamics for Vacancy Dynamics in Crystals
Nonstoichiometric ceria(CeO$_{2-\delta}$) is a candidate reaction medium to facilitate two step water splitting cycles and generate hydrogen. Improving upon its thermodynamic suitability through doping requires an understanding of its…
Reformulating hyperdynamics without using a transition state theory (TST) dividing surface makes it possible to accelerate conventional molecular dynamics (MD) simulation using a broader range of bias potentials. A new scheme to calculate…
In this paper, we present a study on how to develop an efficient multiscale simulation strategy for the dynamics of chemically active systems on low-dimensional supports. Such reactions are encountered in a wide variety of situations,…
Simulations of SiC crystal growth using molecular dynamics (MD) have become popular in recent years. They, however, simulate very fast deposition rates, to reduce computational costs. Therefore, they are more akin to surface sputtering,…
A variational approach is employed to find stationary solutions to a free boundary problem modeling an idealized electrostatically actuated MEMS device made of an elastic plate coated with a thin dielectric film and suspended above a rigid…
Manipulation of small-scale particles across streamlines is the elementary task of microfluidic devices. Many such devices operate at very low Reynolds numbers and deflect particles using arrays of obstacles, but a systematic quantification…
In realistic disordered systems, such as the Edwards-Anderson (EA) spin glass, no order parameter, such as the Parisi overlap distribution, can be both translation-invariant and non-self-averaging. The standard mean-field picture of the EA…
Surface stiffnesses engender steady patterns of Faraday waves (FWs), so called hydrodynamic crystals as correspond to ordered wave lattices made of discrete subharmonics under monochromatic driving. Mastering rules are both inertia-imposed…
Utilizing discrete phase distribution to fit continuous phase distribution has been a primary routine for designing metasurfaces. In the existing method, the validation of the discrete designs is guaranteed only by using the sub-wavelength…
We test the theoretical free energy surface (FES) for two-step nucleation (TSN) proposed by Iwamatsu [J. Chem. Phys. 134, 164508 (2011)] by comparing the predictions of the theory to numerical results for the FES recently reported from…
We present a mesoscale description of deformations and defects in thin, flexible sheets with crystalline order, tackling the interplay between in-plane elasticity, out-of-plane deformation, as well as dislocation nucleation and motion. Our…
Density functional theory (DFT) is an efficient instrument for describing a wide range of nanoscale phenomena: wetting transition, capillary condensation, adsorption, etc. In this paper, we suggest a method for obtaining the equilibrium…
The presented article contains a 3D mesh generation routine optimized with the Metropolis algorithm. The procedure enables to produce meshes of a prescribed volume V_0 of elements. The finite volume meshes are used with the Finite Element…
In this work, we study the dynamics of complex systems with time-dependent transition rates, focusing on $p$-adic analysis in modeling such systems. Starting from the master equation that governs the stochastic dynamics of a system with a…
Metamaterials enable the emergence of novel physical properties due to the existence of an underlying sub-wavelength structure. Here, we use the Faraday instability to shape the fluid-air interface with a regular pattern. This pattern…
The phase transition of confined fluids in mesoporous materials deviates from that of bulk fluids due to the interactions with the surrounding heterogeneous structure. For example, adsorbed fluids in metal-organic-frameworks (MOFs) have…
We study the topological configurations and dynamics of individual point defect vacancies and interstitials in a two-dimensional colloidal crystal. Our Brownian dynamics simulations show that the diffusion mechanism for vacancy defects…
For a model glass-former we demonstrate via computer simulations how macroscopic dynamic quantities can be inferred from a PEL analysis. The essential step is to consider whole superstructures of many PEL minima, called metabasins, rather…
Glass-forming systems, which are characterized by a highly disordered energy landscape, have been studied in physics by a simulation-based state space aggregation. The purpose of this article is to develop a path-independent approach within…
Dynamic heterogeneity in glass-formers has been related to their static structure using the concept of dynamic propensity. We re-examine this relationship by analyzing dynamical fluctuations in two atomistic glass-formers and two…