Detailed structural analysis of a 2 molal aqueous rubidium bromide solution: A combined molecular dynamics and Reverse Monte Carlo approach

On the hydration structure of LiCl aqueo

On the hydration structure of LiCl aqueous solutions: A Reverse Monte Carlo based combination of diffraction data and Molecular Dynamics simulations

✍ I. Harsányi; Ph. A. Bopp; A. Vrhovšek; L. Pusztai 📂 Article 📅 2011 🏛 Elsevier Science 🌐 English ⚖ 745 KB

Reverse Monte Carlo (RMC) calculations have been carried out on aqueous LiCl solutions at several concentrations, comparing experimental X-ray and neutron diffraction data with partial radial distribution functions (prdf) from Molecular Dynamics (MD) simulations based on conventional ion-ion, ion-wa