相关论文: Control-volume representation of molecular dynamic…
We provide a new existence result for weak solutions to the one-dimensional Euler equations with a maximal density constraint, corresponding to a unilateral constraint on the density. Such models arise in the description of congestion…
We extend a recent formulation of quantum continuum mechanics [J. Tao et. al, Phys. Rev. Lett. {\bf 103}, 086401 (2009)] to many-body systems subjected to a magnetic field. To accomplish this, we propose a modified Lagrangian approach, in…
The Lagrangian formalism is used to derive covariant equations that are suitable for use in continuously distributed matter in curved spacetime. Special attention is given to theoretical representation, in which the Lagrangian and its…
Almost all Molecular Dynamics (MD) simulations are discrete dynamics with Newton's algorithm first published in 1687, and much later by L. Verlet in 1967. Discrete Newtonian dynamics has the same qualities as Newton's classical analytic…
This paper presents a Markov-based system model for microfluidic molecular communication (MC) channels. By discretizing the advection-diffusion dynamics, the proposed model establishes a physically consistent state-space formulation. The…
A general framework for performing event-driven simulations of systems with semi-flexible or rigid bodies interacting under impulsive torques and forces is outlined. Two different approaches are presented. In the first, the dynamics and…
We consider the Euler equations of incompressible inviscid fluid dynamics. We discuss a variational formulation of the governing equations in Lagrangian coordinates. We compute variational symmetries of the action functional and generate…
Controlled Lagrangian and matching techniques are developed for the stabilization of relative equilibria and equilibria of discrete mechanical systems with symmetry as well as broken symmetry. Interesting new phenomena arise in the…
The inclusion of convection in stellar evolution models lacks realism, especially near convective-radiative interfaces. Furthermore, the interaction of convection with oscillations prevent us from accurately predicting seismic frequencies,…
A new simple Lagrangian method with favorable stability and efficiency properties for computing general plane curve evolutions is presented. The method is based on the flowing finite volume discretization of the intrinsic partial…
We present the construction of molecular force fields for small molecules (less than 25 atoms) using the recently developed symmetrized gradient-domain machine learning (sGDML) approach [Chmiela et al., Nat. Commun. 9, 3887 (2018); Sci.…
The compaction dynamics of a granular media subject to a sequence of vertical taps made of fluid pulses is investigated via Molecular Dynamics simulations. Our study focuses on three different levels: macroscopic (volume fraction),…
This paper presents a new and efficient nodal scheme for cell-centered compressible flows in Lagrangian formulation. A single pressure and the velocity at cell vertex are computed by the nodal solver in a least-squares sense, and both…
We present a hydrodynamical description of spherical void evolution in modified gravity (MG), extending the standard General Relativity (GR) and dynamical dark energy treatment by encoding gravity modifications into effective couplings that…
We introduce a lattice gas implementation that is based on coarse-graining a Molecular Dynamics (MD) simulation. Such a lattice gas is similar to standard lattice gases, but its collision operator is informed by an underlying MD simulation.…
A variational method is used to derive a self-consistent macro-particle model for relativistic electromagnetic kinetic plasma simulations. Extending earlier work [E. G. Evstatiev and B. A. Shadwick, J. Comput. Phys., vol. 245, pp. 376-398,…
We developed a general theoretical approach and a user-ready computer code that permit to study the dynamics of collisional energy transfer and ro-vibrational energy exchange in complex molecule-molecule collisions. The method is a mixture…
An approach is presented to calculate characteristic current vs voltage curves for isolated molecules without explicit description of leads. The Hamiltonian for current-carrying molecules is defined by making resort to Lagrange multipliers,…
A numerical model and parallel software for 3D simulations of granular flows have been developed based on the Lagrangian particle (LP) method [R.Samulyak, X. Wang, H.-C. Chen, Lagrangian particle method for compressible fluid dynamics, J.…
We develop a combined machine learning (ML) and quantum mechanics approach that enables data-efficient reconstruction of flexible molecular force fields from high-level ab initio calculations, through the consideration of fundamental…