Indonesian Journal of Chemistry and Environment
Vol 4, No 1 (2021): JUNE 2021

Hydration Structures and Dynamics of In3+ Ion based on Classical Molecular Dynamics Simulation

Novan A. A. Permana (Universitas Negeri Yogyakarta)
Suwardi Suwardi (Universitas Negeri Yogyakarta)

Article Info

Publish Date
21 Nov 2021

Abstract

The hydration structures and dynamics of In3+ ion have been studied using classical Molecular Dinamics (MD) simulation. The best basis sets were optimized to construct the 2-bodies, 3-bodies correction equations, and analysis of the trajectory file of the simulation results in the form of the parameter of a solvation structure such as RDF, CND, ADF, and dynamic properties, namely the migration of water ligands between the hydration shells. The results showed that the hydration structure of the In3+ ion is In(H2O)93+ and In(H2O)63+, respectively. The geometric arrangement of In3+ hydration obtained through the simulation of classical Molecular Dynamics 2-bd MM 2-bd corrected 3-bd effect is octahedral, which agrees with experimental data and shows the importance of 3-bd correction. The exchange of H2O ligands between the first and second shell or vice versa was not observed during the classical Molecular Dynamics simulation process (2-body + 3-body potential). The hydration structure of In3+ in the first shell was relatively stable.

Copyrights © 2021




Citation Download
RIS
EndNote, Reference Manager, ProCite
BibTex
Latex, Jabref
Full PDF
585.771 KB
Original Source
Download Original
Google Scholar
Check in Google Scholar
Journal Info
Indonesian Journal of Chemistry and Environment
Website

Abbrev

ijoce

Publisher

Universitas Negeri Yogyakarta

Subject

Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Civil Engineering, Building, Construction & Architecture Materials Science & Nanotechnology

Description

Articles are welcome that deal with theoretical analysis, meta-anaysis reviews, and result of research or empirical studies from all aspect of Chemistry and Environment. Reports on new methodologies and comprehensive assessments of existing ones, as well as applications to new types of problems are ...