An investigation into the adsorption mechanism of <i>n</i>-butanol by ZIF-8: a combined experimental and <i>ab initio</i> molecular dynamics approach
Samuel P. Wallbridge, Stuart A. Archer, M.R.J. Elsegood, Jonathan L. Wagner, Jamieson K. Christie, Sandra E. Dann
Abstract
H heteronuclear correlation (HETCOR) experiments show interactions between the butanol aliphatic chain and the ZIF-8 framework experimentally, suggesting that O-H interactions with the π-orbital are only short lived. The insight gained from these results will allow the design of more efficient ways of recovering and isolating n-butanol, an important biofuel, from low-concentration solutions.
Topics & Concepts
Molecular dynamicsAb initioChemistryAdsorptionComputational chemistryHydrogen bondPhysical chemistryChemical physicsAb initio quantum chemistry methodsButanolThermodynamicsMoleculeOrganic chemistryEthanolPhysicsMetal-Organic Frameworks: Synthesis and ApplicationsAdvanced NMR Techniques and ApplicationsChemical Synthesis and Characterization