Related papers: A symplectic integrator for molecular dynamics on …
Partially ionized plasmas, such as the solar chromosphere, require a generalized Ohm's law including the effects of ambipolar and Hall drift. While both describe transport processes that arise from the multifluid equations and are therefore…
We present a non-canonically symplectic integration scheme tailored to numerically computing the post-Newtonian motion of a spinning black-hole binary. Using a splitting approach we combine the flows of orbital and spin contributions. In…
In this work, we utilize discrete geometric mechanics to derive a 2nd-order variational integrator so as to simulate rigid body dynamics. The developed integrator is to simulate the motion of a free rigid body and a quad-rotor. We…
We implement and investigate the numerical properties of a new family of integrators connecting both variants of the symplectic Euler schemes, and including an alternative to the classical symplectic mid-point scheme, with some additional…
We describe a lattice Boltzmann algorithm to simulate liquid crystal hydrodynamics. The equations of motion are written in terms of a tensor order parameter. This allows both the isotropic and the nematic phases to be considered. Backflow…
We present a new hybrid lattice-Boltzmann and Langevin molecular dynamics scheme for simulating the dynamics of suspensions of spherical colloidal particles. The solvent is modeled on the level of the lattice-Boltzmann method while the…
Elegant integration schemes of second and fourth order for simulations of rigid body systems are presented which treat translational and rotational motion on the same footing. This is made possible by a recent implementation of the exact…
Symplectic integrators are widely used for long-term integration of conservative astrophysical problems due to their ability to preserve the constants of motion; however, they cannot in general be applied in the presence of nonconservative…
We construct a symplectic, globally defined, minimal-coordinate, equivariant integrator on products of 2-spheres. Examples of corresponding Hamiltonian systems, called spin systems, include the reduced free rigid body, the motion of point…
Laboratory plasmas in open magnetic geometries can be found in many different applications such as (1) Scrape-Of-Layer (SOL) and divertor regions in toroidal confinement fusion devices (\approx1-10^2\hspace{1mm}\mathrm{eV}), (2) linear…
We propose to use the properties of the Lie algebra of the angular momentum to build symplectic integrators dedicated to the Hamiltonian of the free rigid body. By introducing a dependence of the coefficients of integrators on the moments…
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…
The purpose of this note is to point out that a naive application of symplectic integration schemes for Hamiltonian systems with constraints such as SHAKE or RATTLE which preserve holonomic constraints encounters difficulties when applied…
A kinetic approach for the evolution of ultracold neutral plasmas including interionic correlations and the treatment of ionization/excitation and recombination/deexcitation by rate equations is described in detail. To assess the…
A new scheme for numerical integration of motion for classical systems composed of rigid polyatomic molecules is proposed. The scheme is based on a matrix representation of the rotational degrees of freedom. The equations of motion are…
A new methodology is developed to integrate numerically the equations of motion for classical many-body systems in molecular dynamics simulations. Its distinguishable feature is the possibility to preserve, independently on the size of the…
In the formalism of constrained mechanics, such as that which underlies the SHAKE and RATTLE methods of molecular dynamics, we present an algorithm to convert any one-step integration method to a variational integrator of the same order.…
In this work, a kernel-based surrogate for integrating Hamiltonian dynamics that is symplectic by construction and tailored to large prediction horizons is proposed. The method learns a scalar potential whose gradient enters a…
We develop a numerical a framework to study phoretic particle dynamics in two dimensions. The particles are modeled as chemically active rigid circles, which can emit or absorb a solute into surrounding fluid. The interaction between…
-Molecular simulations allow the study of properties and interactions of molecular systems. This article presents an improved version of the Adaptive Resolution Scheme that links two systems having atomistic (also called fine-grained) and…