The Hydration Number of Li+ in Liquid Water
Susan B. Rempe, Lawrence R. Pratt, Gerhard Hummer, Joel D. Kress, Richard L. Martin, Antonio Redondo
Abstract
A theoretical treatment based upon the quasi-chemical theory of solutions predicts the most probable number of water neighbors in the inner shell of a Li+ ion in liquid water to be four. The instability of a six water molecule inner sphere complex relative to four-coordinated structures is confirmed by an `ab initio' molecular dynamics calculation. A classical Monte Carlo simulation equilibrated 26 water molecules with a rigid six-coordinated Li(H2O)6+ complex with periodic boundary conditions in aqueous solution. With that initial configuration for the molecular dynamics, the six-coordinated structure relaxed into four-coordinated arrangements within 112 fs and stabilized. This conclusion differs from prior interpretations of neutron and X-ray scattering results on aqueous solutions.
Create a lesson
Related papers
Learning Electron Density with Virtual Atoms for Transferable Atomistic Representations
Yuzhi Liu, Xinzijian Liu, Chengqian Zhang et al.
UGME: A python package for non-Markovian protein folding dynamics
Anthony J. Dominic, Bertram Cham, Andrés Montoya-Castillo
Spin Migration in the Argon Dimer
Stefanos Carlström, Serguei Patchkovskii, Misha Yu Ivanov
Accuracy of Vibrational Properties of Machine-Learning Force Fields for Molecular Crystal Transformations
Natalia Goncharova, Oskar Schweighofer, Johannes Hoja
Electron-Density-Informed Molecular Property Prediction Using Surrogate Functionals
Manuel V. Klockow, Simon Wagner, Roman Remme et al.
Unveiling the Influence of Graphitic Nanocarbon Structures, Defects, and Surface Functional Groups on Supercapacitive Performance in LiTFSI Electrolyte
Phongphot Sakulaue, Bénédicte Réty, Takafumi Ishii et al.