Related papers: A Metadynamics-Based Framework for Free Energy Sur…
Systems comprising a turbulent channel flow overlaying a permeable bed can be found in a variety of industrial and natural applications (e.g. urban planning, fracking, submerged vegetation). One important realization of this system is at…
Diffusive properties of a monodisperse system of interacting particles confined to a \textit{quasi}-one-dimensional (Q1D) channel are studied using molecular dynamics (MD) simulations. We calculate numerically the mean-squared displacement…
The novel combination of a strongly-resonant optical metasurface with the MoS$_2$/WSe$_2$ hetero-bilayer is proposed for efficient free-space lasing enabled by the enhanced coupling between the optical and matter (exciton) states. The…
We consider the rate of transition for a particle between two metastable states coupled to a thermal environment for various magnitudes of the coupling strength, using the recently proposed infrequent metadynamics approach (Tiwary and…
In this study, we carried out equilibrium molecular dynamics (EMD) simulations of the liquid-liquid interface between two different Lennard-Jones components with varying miscibility, where we examined the relation between the interfacial…
Random lateral translocation of lipids and proteins is a universal process on membrane surfaces. Local aggregation or organization of lipids and proteins can be induced when this lateral random diffusion is mediated by the electrostatic…
Well-Tempered Metadynamics (WTmetaD) is an efficient method to enhance the reconstruction of the free-energy surface of proteins. WTmetaD guarantees a faster convergence in the long time limit in comparison with the standard metadynamics.…
In this work we study the diffusion mechanisms in lithium disilicate melt using molecular dynamics simulation, which has an edge over other simulation methods because it can track down actual atomic rearrangements in materials once a…
Using concepts from classical density functional theory (DFT) we investigate the freezing of a two-dimensional (2D) system of ultra-soft particles in a one-dimensional (1D) external potential; a phenomenon often called laser-induced…
Liquid crystal (LC) is a promising hardware solution for implementing large RISs, as it is cost-effective, energy efficient, scalable, and capable of providing continuous phase shifts with low power consumption. However, the phase shift…
We propose a machine-learning-based (ML-based) method for efficiently predicting atomic diffusivity in crystals, in which the potential energy surface (PES) of a diffusion carrier is partially evaluated by first-principles calculations. To…
Quasielastic neutron scattering (QENS) measurements combined with first principles based moleculardynamics calculations were conducted to study the dynamics of Li$^+$ ions in a solid-state electrolyte La$_{2/3-x}$Li$_{3x}$TiO$_{3}$ (LLTO)…
We examine the behavior of the diffusion coefficient of the ST2 model of water over a broad region of the phase diagram via molecular dynamics simulations. The ST2 model has an accessible liquid-liquid transition between low-density and…
A variety of enhanced sampling methods predict multidimensional free energy landscapes associated with biological and other molecular processes as a function of a few selected collective variables (CVs). The accuracy of these methods is…
Expanding the use of physical degrees of freedom to employ spatial multiplexing of data in optical communication is considered the most disruptive and effective solution to meet the capacity demand of the growing information traffic.…
Despite the widespread use of Scanning Transmission Electron Microscopy (STEM) for observing the structure of materials at the atomic scale, a detailed understanding of some relevant electron beam damage mechanisms is limited. Recent…
To reconstruct the 3D geometry from calibrated images, learning-based multi-view stereo (MVS) methods typically perform multi-view depth estimation and then fuse depth maps into a mesh or point cloud. To improve the computational…
Adaptive physics-informed super-resolution diffusion is developed for non-invasive virtual diagnostics of the 6D phase space density of charged particle beams. An adaptive variational autoencoder (VAE) embeds initial beam condition images…
Note: The final version of this article was published in Computers and Geosciences, Volume 206, January 2026, 106038. DOI: 10.1016/j.cageo.2025.106038. Readers should refer to the published version for the most up-to-date content.…
A diffuse-interface model for microstructure with an arbitrary number of components and phases was developed from basic thermodynamic and kinetic principles and formalized within a variational framework. The model includes a composition…