Related papers: Adaptive resolution molecular dynamics simulation …

We introduce a simple and efficient algorithm for diffusion in smoothed particle hydrodynamics (SPH) simulations and apply it to the problem of chemical mixing. Based on the concept of turbulent diffusion, we link the diffusivity of a…

We use numerical simulation to examine the possibility of a reversible liquid-liquid transition in supercooled water and related systems. In particular, for two atomistic models of water, we have computed free energies as functions of…

Underwater image restoration has been a challenging problem for decades since the advent of underwater photography. Most solutions focus on shallow water scenarios, where the scene is uniformly illuminated by the sunlight. However, the vast…

Modulating the number of particles in a region is key to accurately capturing the nuances in compressible flows with Smoothed Particle Hydrodynamics (SPH). This paper presents a volume-based adaptive refinement and derefinement procedure,…

In this study, we investigate the magnification and angular resolution of a single water droplet positioned on a glass surface, functioning as an optical imaging system. Through theoretical analysis of the droplet's shape, magnification,…

We propose an efficient numerical strategy for simulating fluid flow through porous media with highly oscillatory characteristics. Specifically, we consider non-linear diffusion models. This scheme is based on the classical homogenization…

Real-time satellite imaging has a central role in monitoring, detecting and estimating the intensity of key natural phenomena such as floods, earthquakes, etc. One important constraint of satellite imaging is the trade-off between…

The microscopic description of the local structure of water remains an open challenge. Here, we adopt an agnostic approach to understanding water's hydrogen bond network using data harvested from molecular dynamics simulations of an…

The collective dynamics in liquid water is an active research topic experimentally, theoretically and via simulations. Here, ab initio molecular dynamics simulations are reported in heavy and ordinary water at temperature 323.15 K, or…

Simulating space plasma in a global scale is computationally demanding. Modeling different regions with different resolution can save computational resources without compromising too much on simulation accuracy. This thesis examines…

A trademark of nonlinear, time-dependent, convection-dominated problems is the spontaneous formation of non-smooth macro-scale features, like shock discontinuities and non-differentiable kinks, which pose a challenge for high-resolution…

A globally-adaptive curvilinear coordinate formalism is shown to be easily convertible to a class of curvilinear transformations locally optimized around atom sites by a few parameters. Parameter transferability is established for a…

A model hierarchy that is based on the one-dimensional isothermal Euler equations of fluid dynamics is used for the simulation and optimisation of gas flow through a pipeline network. Adaptive refinement strategies have the aim of bringing…

We have applied path integral simulations, in combination with new ab initio based water potentials, to investigate nuclear quantum effects in liquid water. Because direct ab initio path integral simulations are computationally expensive, a…

Mathematical modeling of fluid flow in a porous medium is usually described by a continuity equation and a chosen constitutive law. The latter, depending on the problem at hand, may be a nonlinear relation between the fluid's pressure…

We present a new formulation of ab initio molecular dynamics which exploits the efficiency of plane waves in adaptive curvilinear coordinates, and thus provides an accurate treatment of first-row elements. The method is used to perform a…

Many popular methods for the calculation of chemical potentials rely on the insertion of test particles into the target system. In the case of liquids and liquid mixtures, this procedure increases in difficulty upon increasing density or…

Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…

In a world made of atoms, the computer simulation of molecular systems, such as proteins in water, plays an enormous role in science. Software packages that perform these computations have been developed for decades. In molecular…

We propose a new reservoir computing method for forecasting high-resolution spatiotemporal datasets. By combining multi-resolution inputs from coarser to finer layers, our architecture better captures both local and global dynamics. Applied…