Related papers: A new constant-pressure molecular dynamics method …
Hybrid particle-field methods are computationally efficient approaches for modelling soft matter systems. So far applications of these methodologies have been limited to constant volume conditions. Here, we reformulate particle-field…
In this paper, a novel computational technique for finite discrete approximation of continuous dynamical systems suitable for a significant class of biochemical dynamical systems is introduced. The method is parameterized in order to affect…
We introduce novel high order well-balanced finite volume methods for the full compressible Euler system with gravity source term. They require no a priori knowledge of the hydrostatic solution which is to be well-balanced and are not…
We study thermodynamical formalism of a discrete nonautonomous dynamical system determined by a sequence of continuous self-maps of a compact metric space. Using the methods of Convex Analysis we get variational principles for pressure…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
We introduce a finite-volume numerical scheme for solving stochastic gradient-flow equations. Such equations are of crucial importance within the framework of fluctuating hydrodynamics and dynamic density functional theory. Our proposed…
A thermodynamically consistent particle-based model for fluid dynamics with continuous velocities and a non-ideal equation of state is presented. Excluded volume interactions are modeled by means of biased stochastic multiparticle…
In this paper a novel computational technique for finite discrete approximation of continuous dynamical systems suitable for a significant class of biochemical dynamical systems is introduced. The method is parameterized in order to affect…
We have developed an efficient and unconditionally energy-stable method for simulating droplet formation dynamics. Our approach involves a novel time-marching scheme based on the scalar auxiliary variable technique, specifically designed…
We investigate static spherically symmetric perfect fluid models in Newtonian gravity for barotropic equations of state that are asymptotically polytropic at low and high pressures. This is done by casting the equations into a 3-dimensional…
This paper introduces a novel dynamical pressure boundary condition for weakly-compressible smoothed particle hydrodynamics (WCSPH). Unlike previous methods that rely on indirect approaches or ghost particles, our method integrates the…
We present a coupled atomistic-continuum method for the modeling of defects and interface dynamics of crystalline materials. The method uses atomistic models such as molecular dynamics near defects and interfaces, and continuum models away…
This study aims at finding a method for constructing molecular dynamics like models using the formalism of cellular automata for fast simulation of fluid dynamic systems (including compressible phenomena). In as much as the results…
Classical molecular dynamics simulations have recently become a standard tool for the study of electrochemical systems. State-of-the-art approaches represent the electrodes as perfect conductors, modelling their responses to the charge…
We present a dynamical framework for modeling the motion of point-like charged particles, with or without mass, in general external electromagnetic fields. A key feature of this formulation is the treatment of time coordinate as a dynamical…
We examine static perfect fluid spheres in the presence of a cosmological constant. New exact matter solutions are discussed which require the Nariai metric in the vacuum region. We generalize the Einstein static universe such that neither…
Molecular dynamics simulations are typically constrained to have a fixed number of particles, which limits our capability to simulate chemical and physical processes where the composition of the system changes during the simulation time.…
Well balanced and free energy dissipative first- and second-order accurate finite volume schemes are proposed for a general class of hydrodynamic systems with linear and nonlinear damping. The natural Liapunov functional of the system,…
In this paper, we present a class of finite volume schemes for incompressible flow problems. The unknowns are collocated at the center of the control volumes, and the stability of the schemes is obtained by adding to the mass balance…
As model problem we consider the prototype for flow and transport of a concentration in porous media in an interior domain and couple it with a diffusion process in the corresponding unbounded exterior domain. To solve the problem we…