Related papers: Identifying interfacial molecules in nonplanar int…
We present a flexible discretization technique for computational models of thin tubular networks embedded in a bulk domain, for example a porous medium. These systems occur in the simulation of fluid flow in vascularized biological tissue,…
The asymptotic iteration method (AIM) is used to obtain both special exact solutions and general approximate solutions for a Hydrogen-like atom confined in a spherical box of arbitrary radius R. Critical box radii, at which states are no…
Liquid structure at solid-liquid interfaces is critical for many natural and engineered processes ranging from biological signal transduction to electrochemical energy conversion. Advanced experimental and computational methods have…
Continuum solvent models have become a standard technique in the context of electronic structure calculations, yet, no implementations have been reported capable to perform molecular dynamics at solid-liquid interfaces. We propose here such…
Visual recognition of material boundaries in transparent vessels is valuable for numerous applications. Such recognition is essential for estimation of fill-level, volume and phase-boundaries as well as for tracking of such chemical…
In this work, we propose a generalized multiscale inversion algorithm for heterogeneous problems that aims at solving an inverse problem on a computational coarse grid. Previous inversion techniques for multiscale problems seek a…
A novel nonparametric clustering algorithm is proposed using the interpoint distances between the members of the data to reveal the inherent clustering structure existing in the given set of data, where we apply the classical nonparametric…
Torque is ubiquitous in many molecular systems, including collisions, chemical reactions, vibrations, electronic excitations and especially rotor molecules. We present a straightforward theoretical method based on forces acting on atoms and…
In this paper, we propose a multiscale empirical interpolation method for solving nonlinear multiscale partial differential equations. The proposed method combines empirical interpolation techniques and local multiscale methods, such as the…
Interfaces between demixed fluid phases of binary mixtures of hard platelets are investigated using density-functional theory. The corresponding excess free energy functional is calculated within a fundamental measure theory adapted to the…
A popular concept which describes the structure of polymer interfaces by ``intrinsic profiles'' centered around a two dimensional surface, the ``local interface position'', is tested by extensive Monte Carlo simulations of interfaces…
We present a three-dimensional (3D) common-refinement method for non-matching meshes between discrete non-overlapping subdomains of incompressible fluid and nonlinear hyperelastic structure. To begin, we first investigate the accuracy of…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
We consider in this work quantities that can be obtained as limits of powers of parametrized matrices, for instance the inverse matrix or the logarithm of the determinant. Under the assumption of affine dependence in the parameters, we use…
This paper presents a complete Pascal interpolation scheme for use in the plane geometry mapping applied in association with numerical methods. The geometry of a domain element is approximated by a complete Pascal polynomial. The…
The structure of polar liquids and electrolytic solutions, such as water and aqueous electrolytes, at interfaces underlies numerous phenomena in physics, chemistry, biology, and engineering. In this work, we develop a continuum theory that…
We present a scalable and efficient framework for the inference of spatially-varying parameters of continuum materials from image observations of their deformations. Our goal is the nondestructive identification of arbitrary damage,…
Scanning probe microscopy (SPM) investigations of on-surface chemistry on passivated silicon have only shown in-plane chemical reactions, and studies on bare silicon are limited in facilitating additional reactions…
A new algorithm for calculating intermolecular pair forces in Molecular Dynamics (MD) simulations on a distributed parallel computer is presented. The Arbitrary Interacting Cells Algorithm (AICA) is designed to operate on geometrical…
Available algorithms for the initialization of volume fractions typically utilize exact functions to model fluid interfaces, or they rely on computationally costly intersections between volume meshes. Here, a new algorithm is proposed that…