Mediaspace scheduled maintenance: Aug 25, 2026 07:00 - 12:00 AM. During this time, videos will be temporarily unavailable. Check status updates.

Concept

Fonction de distribution radiale

Publications associées (5)

A universal signature in the melting of metallic nanoparticles

Kevin Rossi

Predicting when phase changes occur in nanoparticles is fundamental for designing the next generation of devices suitable for catalysis, biomedicine, optics, chemical sensing and electronic circuits. The estimate of the temperature at which metallic nanopa ...

ROYAL SOC CHEMISTRY2021

Structural, Dynamical, and Electronic Properties of Liquid Water: A Hybrid Functional Study

Alfredo Pasquarello, Francesco Ambrosio, Giacomo Francesco Leonardo Miceli

We study structural, dynamical, and electronic properties of liquid water through ab initio molecular dynamics (MD) simulations based on a hybrid functional which includes nonlocal van der Waals (vdW) interactions. The water dimer, the water hexamer, and t ...

Amer Chemical Soc2016

The gas-liquid surface tension of argon: A reconciliation between experiment and simulation

Dominic John Tildesley

We present a simulation of the liquid-vapor interface of argon with explicit inclusion of the three-body interactions. The three-body contributions to the surface tension are calculated using the Kirkwood-Buff approach. Monte Carlo calculations of the long ...

Amer Inst Physics2014

Role of fluid-density correlations in hydrodynamics: a multiparticle collision dynamics simulation study

Giuseppe Foffi, Maxim Belushkin

Hydrodynamic interactions play a pivotal role in the dynamical behaviour of mesoscale systems such as colloidal suspensions, yet isolating their contribution from other effects remains a key challenge. Hydrodynamic correlations within a fluid are a consequ ...

Royal Soc Chemistry2012

Importance of weak interactions in liquid water

Ursula Röthlisberger, Ivano Tavernelli, I-Chun Lin

We present ab initio molecular dynamics studies on liquid water using density functional theory in conjunction with either dispersion-corrected atom-centered potentials or empirical van der Waals corrections. Our results show that improving the description ...

2009