Related papers: NVU dynamics. II. Comparing to four other dynamics
This is the final paper in a series that introduces geodesic molecular dynamics at constant potential energy. This dynamics is entitled NVU dynamics in analogy to standard energy-conserving Newtonian NVE dynamics. In the first two papers…
An algorithm is derived for computer simulation of geodesics on the constant potential-energy hypersurface of a system of N classical particles. First, a basic time-reversible geodesic algorithm is derived by discretizing the geodesic…
When energy polydispersity is introduced into the Lennard-Jones (LJ) system, there is little effect on structure and dynamics [Ingebrigtsen and Dyre, J. Phys. Chem. B 127, 2837 (2023)]. For instance, at a given state point both the radial…
This paper is the fourth in a series devoted to identifying and explaining the properties of strongly correlating liquids, i.e., liquids where virial and potential energy correlate better than 90% in their thermal equilibrium fluctuations…
The dynamics of individual colloidal particles in random potential energy landscapes were investigated experimentally and by Monte Carlo simulations. The value of the potential at each point in the two-dimensional energy landscape follows a…
Reliable dynamical properties from molecular dynamics simulations require careful control of thermostatting artifacts. We systematically assess how NVE, deterministic thermostats, velocity-rescale dynamics, and stochastic Langevin-type…
We show that for any liquid or solid with strong correlation between its $NVT$ virial and potential-energy equilibrium fluctuations, the temperature is a product of a function of excess entropy per particle and a function of density,…
Path-wise observables--functionals of stochastic trajectories--are at the heart of time-average statistical mechanics and are central to thermodynamic inequalities such as uncertainty relations, speed limits, and correlation-bounds. They…
A systematic comparison was carried out to assess the influence of representative thermostat methods in constant-temperature molecular dynamics simulations. The thermostat schemes considered include the Nos\'e--Hoover thermostat and its…
The 4-dimensionally covariant approach to multiconstituent Newtonian fluid dynamics presented in the preceding article of this series is developed by construction of the relevant 4-dimensional stress energy tensor whose conservation in the…
A simple model for viscous liquid dynamics is introduced. Consider the surface of the union of hyper-spheres centered at random positions inside a hypercube with periodic boundary conditions. It is argued and demonstrated by numerical…
The supercooled dynamics of a Lennard-Jones model liquid is numerically investigated studying relevant points of the potential energy surface, i.e. the minima of the square gradient of total potential energy $V$. The main findings are:…
We study the response of an infinite system of point particles on the line initially at rest on the instantaneous release of energy in a localized region. We make a detailed comparison of the hydrodynamic variables predicted by Euler…
We use molecular dynamics simulations to study the behavior of a compressible Lennard-Jones fluid in simple shear flow in a two-dimensional nanochannel. The system is equilibrated in the fluid phase close to the triple point at which gas,…
Curved fluid interfaces are investigated on the nanometre length scale by molecular dynamics simulation. Thereby, droplets surrounded by a metastable vapour phase are stabilized in the canonical ensemble. Analogous simulations are conducted…
The one-dimensional Navier-Stokes equations are used to derive analytical expressions for the relation between pressure and volumetric flow rate in capillaries of five different converging-diverging axisymmetric geometries for Newtonian…
We use molecular dynamics simulation results on viscous binary Lennard-Jones mixtures to examine the correlation between the potential energy and the virial. In accord with a recent proposal [U. R. Pedersen et. al. Phys. Rev. Lett. 100,…
In this article, we model Earth's lower small-scale eddies motion in the atmosphere as a compressible neutral fluid flow on a rotating sphere. To justify the model, we carried out a numerical computation of the thermodynamic and…
As a follow up to articles dealing firstly with a convective variational formulation in a Milne-Cartan framework for non-dissipative multi fluid models, and secondly with various ensuing stress energy conservation laws and generalised…
This article proposes a novel thermostat applicable to any particle-based dynamic simulation. Each pair of particles is thermostated either (with probability P) with a pairwise Lowe-Andersen thermostat, or (with probability 1-P) with a…