相关论文: Long range correction for multi-site Lennard-Jones…

We construct a priori error estimation for the force error of the twin-range cutoff method, which is widely used to treat the short-range non-bonded interactions in molecular simulations. Based on the error and cost estimation, we develop a…

The explicit evaluation of linear response coefficients for interacting many-particle systems still poses a considerable challenge to theoreticians. In this work we use a novel many-particle renormalization technique, the so-called…

The approach of global isomorphism between the fluid and the Ising model is applied to obtain an expression for the surface tension of the Lennard-Jones fluid on the basis of the information about the Ising model. This is done in a broad…

A simple Lennard-Jones fluid confined in a slit nanopore with hard walls is studied on the basis of a multilayer structured model. Each layer is homogeneous and parallel to the walls of the pore. The Helmholtz energy of this system is…

We have established the surface tension relaxation time in the liquid-solid interfaces of Lennard-Jones (LJ) liquids by means of direct measurements in molecular dynamics (MD) simulations. The main result is that the relaxation time is…

In this paper, we present a detailed example of numerical study of flm formation in the context of metal coating. Subsequently we simulate wiping of the film by a planar jet. The simulations have been performed using Basilisk, a…

One of the long standing challenges in molecular simulation is the description of interfaces. On the molecular length scale, finite size effects significantly influence the properties of the interface such as its interfacial tension, which…

Long-term environmental monitoring requires the ability to reconstruct and align 3D models across repeated site visits separated by months or years. However, existing Structure-from-Motion (SfM) pipelines implicitly assume near-simultaneous…

Massively-parallel molecular dynamics simulation is applied to systems containing electrolytes, vapour-liquid interfaces, and biomolecules in contact with water-oil interfaces. Novel molecular models of alkali halide salts are presented and…

We propose a multiscale method for elliptic problems on complex domains, e.g. domains with cracks or complicated boundary. For local singularities this paper also offers a discrete alternative to enrichment techniques such as XFEM. We…

Salient object detection plays an important role in many downstream tasks. However, complex real-world scenes with varying scales and numbers of salient objects still pose a challenge. In this paper, we directly address the problem of…

Accurate camera models are essential for photogrammetry applications such as 3D mapping and object localization, particularly for long distances. Various stereo-camera based 3D localization methods are available but are limited to few…

The past years have witnessed impressive advances in electronic structure calculation, especially in the complexity and size of the systems studied, as well as in computation time. Linear scaling methods based on empirical tight-binding…

Accurate estimation of surface wettability for various degrees of hydrophobicity becomes increasingly important in the molecular design of membrane. In this paper, we develop simple yet physically realistic model for estimating contact…

In this work we introduce and analyze a new multiscale method for strongly nonlinear monotone equations in the spirit of the Localized Orthogonal Decomposition. A problem-adapted multiscale space is constructed by solving linear local…

We present a finite-size scaling analysis of the droplet condensation-evaporation transition of a lattice gas (in two and three dimensions) and a Lennard-Jones gas (in three dimensions) at fixed density. Parallel multicanonical simulations…

Recent developments in engineering techniques for spatial data collection such as geographic information systems have resulted in an increasing need for methods to analyze large spatial data sets. These sorts of data sets can be found in…

In this work, we present a multiscale approach for the reliable coarse-scale approximation of spatial network models represented by a linear system of equations with respect to the nodes of a graph. The method is based on the ideas of the…

In this paper, a methodology for fine scale modeling of large scale structures is proposed, which combines the variational multiscale method, domain decomposition and model order reduction. The influence of the fine scale on the coarse…

This article presents an innovative study in exploring, evaluating, and implementing deep learning architectures for the calibration of multi-modal sensor systems. The focus behind this is to leverage the use of sensor fusion to achieve…