Related papers: Energy-momentum conserving integration schemes for…
In this work, we present a modification of explicit Runge-Kutta temporal integration schemes that guarantees the preservation of any locally-defined quasiconvex set of bounds for the solution. These schemes operate on the basis of a…
In this work, algorithms for the parallel computation of three-body interactions in molecular dynamics are developed. While traversals for the computation of pair interactions are readily available in the literature, here, such traversals…
This paper presents a novel structure-preserving scheme for Euler equations, focusing on the numerical conservation of entropy and kinetic energy. Explicit flux functions engineered to conserve entropy are introduced within the…
We compare the performance of energy-based and entropy-conserving schemes for modeling nonthermal energy components, such as unresolved turbulence and cosmic rays, using idealized fluid dynamics tests and isolated galaxy simulations. While…
Energy methods for constructing time-stepping algorithms are of increased interest in application to nonlinear problems, since numerical stability can be inferred from the conservation of the system energy. Alternatively, symplectic…
We study the internal dynamics of an elementary quantum system placed close to a body held at a temperature different from that of the surrounding radiation. We derive general expressions for lifetime and density matrix valid for bodies of…
In this paper, we consider dynamic optimization of thermal and isothermal oil recovery processes which involve multicomponent three-phase flow in porous media. We present thermodynamically rigorous models of these processes based on 1)…
Molecular dynamics is one of the most commonly used approaches for studying the dynamics and statistical distributions of many physical, chemical, and biological systems using atomistic or coarse-grained models. It is often the case,…
We introduce a modified molecular dynamics algorithm that allows one to freeze the dynamics of parts of a physical system, and thus concentrate the simulation effort on selected, central degrees of freedom. This freezing, in contrast to…
We present a formalism for constructing schematic diagrams to depict chaotic three-body interactions in Newtonian gravity. This is done by decomposing each interaction in to a series of discrete transformations in energy- and angular…
An implementation of an electron temperature-dependent interaction potential for copper in a two-temperature model-molecular dynamics framework is presented. An algorithm for enforcing energy conservation when using such an interaction is…
The system of three ${}^4\mathrm{He}$ atoms with realistic interactions is studied in the momentum-space framework. It is demonstrated that short and long-range difficulties encountered in the coordinate-space calculations can be reliably…
Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations…
In this study, we explore mixed-dimensional Thermo-Hydro-Mechanical (THM) models in fractured porous media accounting for Coulomb frictional contact at matrix fracture interfaces. The simulation of such models plays an important role in…
Based on the mean-field approximation and the phase space analysis, we study the dynamics of an atom-molecule conversion system subject to particle loss. Starting from the many-body dynamics described by a master equation, an effective…
We examine the performance of various commonly used integration schemes in dissipative particle dynamics simulations. We consider this issue using three different model systems, which characterize a variety of different conditions often…
Survival analysis concerns the study of timeline data where the event of interest may remain unobserved (i.e., censored). Studies commonly record more than one type of event, but conventional survival techniques focus on a single event…
We design a novel, exactly energy-conserving implicit non-symplectic integration method for an eight-dimensional Hamiltonian system with four degrees of freedom. In our algorithm, each partial derivative of the Hamiltonian with respect to…
Environmentally-powered computer systems operate on renewable energy harvested from their environment, such as solar or wind, and stored in batteries. While harvesting environmental energy has long been necessary for small-scale embedded…
We propose an open-boundary molecular dynamics method in which an atomistic system is in contact with an infinite particle reservoir at constant temperature, volume and chemical potential. In practice, following the Hamiltonian adaptive…