Related papers: Argon force field revisited: a molecular dynamic s…
Parametrizing energy functions for ionic systems can be challenging. Here, the total energy function for an eutectic system consisting of water, SCN$^-$, K$^+$ and acetamide is improved vis-a-vis experimentally measured properties. Given…
Using molecular dynamics simulations, we study a liquid model which consists of particles interacting via a spherically-symmetric two-scale Jagla ramp potential with both repulsive and attractive ramps. The Jagla potential displays…
We discuss capability of Smooth Particle Hydrodynamics to represent adequately the dynamics of self-gravitating systems, in particular for what regards the quality of approximation of force fields in the motion equations. When cubic spline…
Unlike crystalline solids or ideal gases, transport properties remain difficult to describe from a microscopic point of view in liquids, whose dynamics result from complex energetic and entropic contributions at the atomic scale. Two…
Changes in the meson-nucleon coupling constant and the vertex form factor in nuclear matter are studied in a modified Skyrme Lagrangian including the sigma-meson field that satisfies the scale invariance. Renormalization of the axial-vector…
We present an analysis and discuss consequences of the strong correlations of the configurational parts of pressure and energy in their equilibrium fluctuations at fixed volume reported for simulations of several liquids in the companion…
The dynamical correlations of a model consisting of particles constrained on the line and interacting with a nearest--neighbour Lennard--Jones potential are computed by molecular--dynamics simulations. A drastic qualitative change of the…
Shear and bulk viscosity of liquid water and Argon are evaluated from first principles in the Density Functional Theory (DFT) framework, by performing Molecular Dynamics simulations in the NVE ensemble and using the Kubo-Greenwood…
We find that a Lennard-Jones mixture displays a dynamic phase transition between an active regime and an inactive one. By means of molecular dynamics simulations and of a finite-size study, we show that the space time dynamics in the…
Using conservation of energy - a fundamental property of closed classical and quantum mechanical systems - we develop an efficient gradient-domain machine learning (GDML) approach to construct accurate molecular force fields using a…
The quality of electron bunches accelerated by laser wakefields is highly dependant on the temporal and spatial features of the laser driver. Analysis of experiments performed at APOLLON PW-class laser facility shows that spatial…
A simple model is proposed for the direct correlation function (DCF) for simple fluids consisting of a hard-core contribution, a simple parametrized core correction, and a mean-field tail. The model requires as input only the free energy of…
Spherical truncations of Coulomb interactions in standard models for water permit efficient molecular simulations and can give remarkably accurate results for the structure of the uniform liquid. However truncations are known to produce…
Numerous cell types relate to their immediate environment by exerting a three-dimensional pressure field on their environment, with components both longitudinal and transverse to the cell membrane. This pressure field can in principle be…
We study thermodynamic and structural properties of a Lennard-Jones liquid at a state very close to the triple point as the radius of a hard sphere solute is varied. Oscillatory profiles arise for small, molecular sized radii while for…
Observations of the Lyman-$\alpha$ (Ly$\alpha$) forest in spectra of distant quasars enable us to probe the matter power spectrum at relatively small scales. With several upcoming surveys, it is expected that there will be a many-fold…
A non-perturbative renormalisation prescription for the energy-momentum tensor, based on space-time symmetries along the Wilson flow, has been proposed recently in the context of 4-dimensional gauge theories. We extend this construction to…
We present theory and experiments for the force-distance curve $F(z_0)$ of an atomic force microscope (AFM) tip (radius $R$) indenting a supported fluid bilayer (thickness $2d$). For realistic conditions the force is dominated by the area…
In this review we report on advances in topological soliton models of the nucleon. In chapter I we construct an effective lagrangian of QCD with the low mass mesons ($\pi,\rho,A_1$ and the scalar meson $\epsilon$) generalising the Skyrme…
Gaussian process (GP) emulator has been used as a surrogate model for predicting force field and molecular potential, to overcome the computational bottleneck of molecular dynamics simulation. Integrating both atomic force and energy in…