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

Maurizio Mondello; Gary S. Grest; Armando R. Garcia; Bernard G. Silbernagel

doi:10.1063/1.472363

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

Maurizio Mondello
, Gary S. Grest
, Armando R. Garcia
, Bernard G. Silbernagel

Research output: Contribution to journal › Article › peer-review

41 Scopus citations

Abstract

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. © 1996 American Institute of Physics.

Original language	English
Pages (from-to)	5208-5215
Number of pages	8
Journal	Journal of Chemical Physics
Volume	105
Issue number	12
DOIs	https://doi.org/10.1063/1.472363
State	Published - Jan 1 1996
Externally published	Yes

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10.1063/1.472363

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title = "Molecular dynamics of linear and branched alkanes: Simulations and nuclear magnetic resonance results",

abstract = "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. {\textcopyright} 1996 American Institute of Physics.",

author = "Maurizio Mondello and Grest, \{Gary S.\} and Garcia, \{Armando R.\} and Silbernagel, \{Bernard G.\}",

year = "1996",

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AU - Mondello, Maurizio

AU - Grest, Gary S.

AU - Garcia, Armando R.

AU - Silbernagel, Bernard G.

PY - 1996/1/1

Y1 - 1996/1/1

N2 - 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. © 1996 American Institute of Physics.

AB - 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. © 1996 American Institute of Physics.

UR - https://www.scopus.com/pages/publications/0001420851

U2 - 10.1063/1.472363

DO - 10.1063/1.472363

M3 - Article

SN - 0021-9606

VL - 105

SP - 5208

EP - 5215

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 12

ER -

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

Abstract

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