Molecular Dynamics Simulation of Heavy Metal Ions in Aqueous Solution Using Lennard-Jones 12-6 Potential

Autor:	H. Hashemipour, M. A. Mehrabian, A. R. Ansari Dezfoli
Rok vydání:	2014
Předmět:	Nickel Molecular dynamics chemistry Chemical physics General Chemical Engineering Metal ions in aqueous solution Inorganic chemistry chemistry.chemical_element Nickel ions Molecule General Chemistry Radial distribution function
Zdroj:	Chemical Engineering Communications. 202:1685-1692
ISSN:	1563-5201 0098-6445
Popis:	The dynamic and structural properties of some heavy metal ions, such as Cd2+, Ni2+, and Zn2+ solved in water, were studied using molecular dynamics (MD) simulation. In this paper, the radial distribution function (RDF) and self-diffusion coefficient were determined and compared with the experimental data. The results showed that the surrounding water molecules around the metal ions form a shell-like arrangement. The number of water molecules contributing in this arrangement (Nc) for Ni2+, Cd2+, and Zn2+ were, respectively, 8.8, 7.4, and 6. Noticeable differences between the simulation results and experimental data were observed for the nickel ion structural properties when the MM2 Lennard-Jones parameters were used to predict the interaction of nickel and water molecules. To resolve this problem, the new Ni2+-water Lennard-Jones interaction parameters were used in the MD simulation program to predict the structural properties of Ni2+ solution, which gave acceptable results.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::df7a197d7a6a8a370d327122ff3041f0 https://doi.org/10.1080/00986445.2014.970251 Zobrazit plný text záznamu