The Interplay of Inter- and Intramolecular Hydrogen Bonding in Ether Alcohols Related to n-Octanol

The Interplay of Inter- and Intramolecular Hydrogen Bonding in Ether Alcohols Related to n-Octanol

n-Octanol and related ether alcohols are studied via molecular dynamics (MD) simulations using the two classical all-atom force fields OPLS-AA and CHARMM. The ether alcohols studied possess one ether functionality separated by varying n carbon atoms from the hydroxy group to elucidate how the positi...

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Bibliographic Details
Main Authors: Markus M. Hoffmann, Troy N. Smith, Gerd Buntkowsky
Format: Article
Language:English
Published: MDPI AG 2025-06-01
Series:Molecules
Subjects:
molecular dynamics simulations
hydrogen bonding
radial distribution functions
density
viscosity
self-diffusion coefficients
Online Access:https://www.mdpi.com/1420-3049/30/11/2456
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