Molecular dynamics of linear and branched alkanes: Simulations and nuclear magnetic resonance results

Autor:	Bernard G. Silbernagel, Armando R. Garcia, Gary S. Grest, Maurizio Mondello
Rok vydání:	1996
Předmět:	NMR spectra database Molecular dynamics Nuclear magnetic resonance Chemistry Intramolecular force Relaxation (NMR) Spin–lattice relaxation General Physics and Astronomy Molecule Physical and Theoretical Chemistry Thermal diffusivity Branching (polymer chemistry)
Zdroj:	The Journal of Chemical Physics. 105:5208-5215
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.472363
Popis:	We have extended two previously introduced models of n‐alkanes to numerically investigate the liquid‐state dynamics of branched alkanes. We compare our results with new experimental measurements of diffusion and 13C‐NMR T1 relaxation. Significant systematic and quantitative agreement is found between simulated and experimental values. We demonstrate the role of branching in controlling the temperature dependence of diffusion and point out the effect of global single‐chain relaxation processes on the local intramolecular dynamics probed by the 13C‐NMR experiment.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::64895e78c64310ed5e1d9a17615d402a https://doi.org/10.1063/1.472363 Zobrazit plný text záznamu