Related papers: Adaptive Equilibration of Molecular Dynamics Simul…
Because most chemical or biological experiments are performed under conditions of controlled pressure and temperature, it is important to simulate the isobaric-isothermal ensemble at the atomic level to reveal the microscopic mechanism. By…
We derive an effective coupling parameter for two-dimensional Yukawa systems based on the height of the first maximum of the pair distribution function. Two variants -- one valid in the high-coupling range, the other for arbitrary couplings…
Direct simulation of biomolecular dynamics in thermal equilibrium is challenging due to the metastable nature of conformation dynamics and the computational cost of molecular dynamics. Biased or enhanced sampling methods may improve the…
Thermodynamics of two-dimensional Yukawa (screened Coulomb or Debye-H\"uckel) systems is studied systematically using molecular dynamics (MD) simulations. Simulations cover very broad parameter range spanning from weakly coupled gaseous…
We investigate how relativistic, nonabelian plasmas approach equilibrium in a general context. Our treatment is entirely parametric and for small Yang-Mills coupling $\alpha$. First we study isotropic systems with an initially…
Thermodynamic computing harnesses the relaxation dynamics of physical systems to perform matrix operations. A key limitation of such approaches is the often long thermalization time required for the system to approach equilibrium with…
By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…
Machine learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time scale and complexity. Given the interpolative nature of…
Molecular dynamics computer simulations are used to investigate thedynamics of a binary mixture of charged (Yukawa) particles with a size-ratio of 1:5. We find that the system undergoes a phase transition where the large particles…
The self-consistent relaxation theory is employed to describe the collective ion dynamics in strongly coupled Yukawa classical one-component plasmas. The theory is applied to equilibrium states corresponding to intermediate screening…
A simple analytical approach to estimate thermodynamic properties of model Yukawa systems is presented. The approach extends the traditional Debye-H\"{u}ckel theory into the regime of moderate coupling and is able to qualitatively reproduce…
We examine the use of synchronization as a mechanism for extracting parameter and state information from experimental systems. We focus on important aspects of this problem that have received little attention previously, and we explore them…
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…
Molecular simulations can provide microscopic insight into the physical and chemical driving forces of complex molecular processes. Despite continued advancement of simulation methodology, model errors may lead to inconsistencies between…
Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations…
Machine learning algorithms often struggle to control complex real-world systems. In the case of nuclear fusion, these challenges are exacerbated, as the dynamics are notoriously complex, data is poor, hardware is subject to failures, and…
Simple practical approach to estimate thermodynamic properties of strongly coupled Yukawa systems, in both fluid and solid phases, is presented. The accuracy of the approach is tested by extensive comparison with direct computer simulation…
Molecular dynamics simulation is now a widespread approach for understanding complex systems on the atomistic scale. It finds applications from physics and chemistry to engineering, life and medical science. In the last decade, the approach…
The entropy of strongly coupled Yukawa fluids is discussed from several perspectives. First, it is demonstrated that a vibrational paradigm of atomic dynamics in dense fluids can be used to obtain a simple and accurate estimate of the…
Simulating the dynamics of ions near polarizable nanoparticles (NPs) using coarse-grained models is extremely challenging due to the need to solve the Poisson equation at every simulation timestep. Recently, a molecular dynamics (MD) method…