Related papers: Mathematical Modeling on Open Limestone Channel
Advanced in situ techniques based on electrons and X-rays are increasingly used to gain insights into fundamental materials dynamics in liquid media. Yet, ionizing radiation changes the solution chemistry. In this work, we show that…
Distribution Matching Distillation (DMD) is a promising score distillation technique that compresses pre-trained teacher diffusion models into efficient one-step or multi-step student generators. Nevertheless, its reliance on the reverse…
Dynamic mode decomposition (DMD) is a popular approach to analyzing and modeling fluid flows. In practice, datasets are almost always corrupted to some degree by noise. The vanilla DMD is highly noise-sensitive, which is why many…
Monte Carlo methods are used to study the phase transition in ammonium chloride from the orientationally ordered $\delta$ phase to the orientationally disordered $\gamma$ phase. An effective pair potential is used to model the interaction…
Acid ionization in aprotic media is studied using Molecular Dynamics techniques. In particular, models for HCl ionization in acetonitrile and dimethylsulfoxide are investigated. The proton is treated quantum mechanically using Feynman path…
Alkane mixtures are model systems where the influence of surface tension gradients during the spreading and the evaporation of wetting drops can be easily studied. The surface tension gradients are mainly induced by concentration gradients,…
Solvents comprise two thirds of all industrial emissions. Traditional organic solvents easily reach the atmosphere as they have high vapor pressure and are linked to a host of negative environmental effects including climate change, urban…
There is a growing interest since the 1990s to understand the squeezing and shear behaviors of liquid films at nanometer scale by the atomic force microscope (AFM) measurement. We carry out all-atom contact-mode AFM simulations in a…
We present nonlinear dynamic equations for nematic and smectic $A$ liquid crystals in the presence of an alternating electric field and explain their derivation in detail. The local electric field acting in any liquid-crystalline system is…
Multi-particle collision dynamics is an appealing numerical technique aiming at simulating fluids at the mesoscopic scale. It considers molecular details in a coarse-grained fashion and reproduces hydrodynamic phenomena. Here, the…
We investigate the structural similarities between liquid water and 53 ices, including 20 knowncrystalline phases. We base such similarity comparison on the local environments that consist of atoms within a certain cutoff radius of a…
Online Continual Learning (OCL) addresses the problem of training neural networks on a continuous data stream where multiple classification tasks emerge in sequence. In contrast to offline Continual Learning, data can be seen only once in…
A dielectric solvation model is applied to the prediction of the equilibrium ionization of liquid water over a wide range of density and temperature with the objective of calibrating that model for the study of ionization in water of…
Montmorillonite, a ubiquitous clay mineral, plays a vital role in geochemical and environmental processes due to its chemically complex edge surfaces. However, the molecular-scale acid-base reactivity of these interfaces remains poorly…
This study investigates the application of an artificial neural network framework for analysing water pollution caused by solids. Water pollution by suspended solids poses significant environmental and health risks. Traditional methods for…
We present a machine-learning approach, based on normalizing flows, for modelling atomic solids. Our model transforms an analytically tractable base distribution into the target solid without requiring ground-truth samples for training. We…
We combine machine learning (ML) with Monte Carlo (MC) simulations to study the crystal nucleation process. Using ML, we evaluate the canonical partition function of the system over the range of densities and temperatures spanned during…
A multi-scale scheme for the invasion percolation of rock fracture networks with heterogeneous fracture aperture fields is proposed. Inside fractures, fluid transport is calculated on the finest scale and found to be localized in channels…
The efficacy of oxygen (O) surface terminations on diamond is an important factor for the performance and stability for diamond-based quantum sensors and electronics. Given the wide breadth of O-termination techniques, it can be difficult…
We propose a mathematical model describing the process of filling the pores of a building material with lime water solution with the goal to improve the consistency of the porous solid. Chemical reactions produce calcium carbonate which…