Open AccessMolecular dynamics simulation of ion binding in aqueous solution of 18-crown-6 ether
Author(s) -
Ivan Bakulin,
Nikolay Kondratyuk,
A. V. Lankin,
G. É. Norman
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1787/1/012010
Subject(s) - crown ether , selectivity , ether , chemistry , molecular dynamics , ion , aqueous solution , molecule , alkali metal , umbrella sampling , computational chemistry , organic chemistry , catalysis
Crown ethers are unique compounds with exceptional ion binding properties. We investigate the 18-crown-6 ether molecule binding selectivity for a set of alkali ions (K + , Rb + , Cs + ). We employ combination of umbrella sampling technique with the weighted histogram analysis method to derive free energies of ion–ether association. The obtained results are in a good agreement with experimental values available and represent the ion selectivity feature of the 18-crown-6 ether.