Related papers: Adaptive Equilibration of Molecular Dynamics Simul…
Using numerical simulations, we investigate the equilibrium dynamics of a single component fluid with Yukawa interaction potential. We show that, for a wide range of densities and temperatures, the dynamics of the system are in striking…
Hypothesis A prototypical modelling approach is required for a full characterisation of the static and equilibrium dynamical properties of confined ionic liquids (ILs), in order to gain predictive power of properties that are difficult to…
Numerous algorithms and parallelisations have been developed for short-range particle simulations; however, none are optimally performant for all scenarios. Such a concept led to the prior development of the particle simulation library…
We perform microscopic simulations of the thermal relaxation of warm neutral plasmas of astrophysical importance. Using Molecular Dynamics we study the thermal relaxation of a hot neutral fluid of finite-size neutron-rich ions kept in a…
Uncertainty quantification is essential for the reliable deployment of machine learning models to high-stakes application domains. Uncertainty quantification is all the more challenging when training distribution and test distribution are…
State-of-the-art simulations of high-energy nuclear collisions rely on hybrid setups, involving in particular a pre-equilibrium stage to let the system evolve from a far-from-equilibrium initial condition towards a near-equilibrated state…
Strongly coupled systems occupying the transitional range between the Wigner crystal and fluid phases are most dynamic constituents of the nature. Highly localized but strongly interacting elements in this phase posses enough thermal energy…
This paper shows that several known properties of the Yukawa system can be derived from the isomorph theory, which applies to any system that has strong correlations between its virial and potential-energy equilibrium fluctuations. Such…
Orbital-free molecular dynamics simulations are used to benchmark two popular models for hot dense plasmas: the one component plasma (OCP) and the Yukawa model. A unified concept emerges where an effective OCP (eOCP) is constructed from the…
Application of the ion sphere model (ISM), well known in the context of the one-component-plasma, to estimate thermodynamic properties of model Yukawa systems is discussed. It is shown that the ISM approximation provides fairly good…
We have studied a model of a complex fluid consisting of particles interacting through a hard core and a short range attractive potential of both Yukawa and square-well form. Using a hybrid method, including a self-consistent and quite…
This work suggests several methods of uncertainty treatment in multiscale modelling and describes their application to a system of coupled turbulent transport simulations of a tokamak plasma. We propose a method to quantify the usually…
We discuss a method to calculate with quantum molecular dynamics simulations the rate of energy exchanges between electrons and ions in two-temperature plasmas, liquid metals and hot solids. Promising results from this method were recently…
Empirical force fields employed in molecular dynamics simulations of complex systems can be optimised to reproduce experimentally determined structural and thermodynamic properties. In contrast, experimental knowledge about the rates of…
Atomistic modelling of phase transitions, chemical reactions, or other rare events that involve overcoming high free energy barriers usually entails prohibitively long simulation times. Introducing a bias potential as a function of an…
The Yukawa one-component plasma (OCP) is a paradigm model for describing plasmas that contain one component of interest and one or more other components that can be treated as a neutralizing, screening background. In appropriately scaled…
The rapid evolution of molecular dynamics (MD) methods, including machine-learned dynamics, has outpaced the development of standardized tools for method validation. Objective comparison between simulation approaches is often hindered by…
We show the evolution of a gluon plasma towards equilibrium starting at some early moment when the momentum distribution in the central region is momentaneously isotropic. Using HIJING results for Au+Au collision as initial input, we…
Methods for quantifying the effects of uncertainties in hyperbolic problems can be divided into intrusive and non-intrusive techniques. Non-intrusive methods allow the usage of a given deterministic solver in a black-box manner, while being…
We give an updated overview of both weak and strong coupling methods to describe the approach to a plasma described by viscous hydrodynamics, a process now called hydrodynamisation. At weak coupling the very first moments after a heavy ion…