Structure Formation under Steady-State Isothermal Planar Elongational Flow of n-Eicosane: A Comparison between Simulation and Experiment
- Department of Chemical Engineering, University of Tennessee, Knoxville, Tennessee 37996 (United States)
- Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)
We use nonequilibrium molecular dynamics simulations to investigate the structural properties of an oriented melt of n-eicosane under steady-state planar elongational flow. The flow-induced structure was evaluated using the structure factor sk taken as the Fourier transform of the total pair correlation function gr. We found that the equilibrium liquid structure factor is in excellent agreement with the one determined via x-ray diffraction. Moreover, a new x-ray diffraction experiment has been performed on a crystalline n-eicosane sample. The resulting intramolecular contribution to the structure factor was found to be in very good agreement with the simulated one at a high elongation rate, indicating the existence of a possible crystalline precursor structure.
- OSTI ID:
- 20776997
- Journal Information:
- Physical Review Letters, Vol. 96, Issue 3; Other Information: DOI: 10.1103/PhysRevLett.96.037802; (c) 2006 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 0031-9007
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
COMPARATIVE EVALUATIONS
CORRELATION FUNCTIONS
CRYSTALLIZATION
ELONGATION
EQUILIBRIUM
FOURIER TRANSFORMATION
LIQUIDS
MOLECULAR DYNAMICS METHOD
MOLECULAR STRUCTURE
ORGANIC COMPOUNDS
PRECURSOR
SIMULATION
STEADY-STATE CONDITIONS
STRUCTURE FACTORS
TWO-PHASE FLOW
X-RAY DIFFRACTION