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Molecular dynamics simulations of tertiary systems of cellohexaose/aliphatic N ‐oxide/water
Author(s) -
Marhöfer Richard J.,
Kast Kristine M.,
Schilling Bernd,
Bär HansJürgen,
Kast Stefan M.,
Brickmann Jürgen
Publication year - 2000
Publication title -
macromolecular chemistry and physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.57
H-Index - 112
eISSN - 1521-3935
pISSN - 1022-1352
DOI - 10.1002/1521-3935(20001001)201:15<2003::aid-macp2003>3.0.co;2-a
Subject(s) - molecular dynamics , chemistry , oxide , intramolecular force , ternary operation , cellulose , solvation , diffusion , molecule , supramolecular chemistry , hydrogen bond , thermodynamics , computational chemistry , polymer chemistry , stereochemistry , organic chemistry , physics , computer science , programming language
Radial pair distribution (g‐)functions and self‐diffusion coefficients of binary and ternary phases of cellohexaose, water, N ‐methylmorpholine‐ N ‐oxide (NMMO), and N , N , N ‐trimethylamine‐ N ‐oxide (TMAO) as models for solving and nonsolving agents of cellulose, are calculated from molecular dynamics (MD) simulations. It is shown from both, self‐diffusion coefficients and g‐functions that the intramolecular flexibility of the N ‐oxides plays a key role in the solvation process of cellulose. We further propose a schematic picture of the H‐bond structure of the NMMO molecules next to the cellohexaose from the g‐functions.