Nonequilibrium molecular dynamics simulation of shear-induced alignment of 
amphiphilic model systems

Guo, H. X.; Kremer, Kurt; Soddemann, T.

doi:10.1103/PhysRevE.66.061503

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Nonequilibrium molecular dynamics simulation of shear-induced alignment of amphiphilic model systems

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Guo, H. X.
MPI for Polymer Research, Max Planck Society;

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Kremer, Kurt
MPI for Polymer Research, Max Planck Society;

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Soddemann, T.
MPI for Polymer Research, Max Planck Society;

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Citation

Guo, H. X., Kremer, K., & Soddemann, T. (2002). Nonequilibrium molecular dynamics simulation of shear-induced alignment of amphiphilic model systems. Physical Review E, 66(6): 061503. doi:10.1103/PhysRevE.66.061503.

Cite as: https://hdl.handle.net/11858/00-001M-0000-000F-6483-2

Abstract

We study the shear-induced alignment transition from transverse to the shear plane to parallel and perpendicular in a lamellar or smectics system. A recently proposed simple continuum model for amphiphiles is studied by large-scale nonequilibrium molecular dynamics simulation. We find a shear-rate dependence of the alignment transition under shear flow, parallel at low and perpendicular alignment at high shear rates. To identify the alignment and degree of order of these shear-induced orientations by scattering, a 3D analysis of the scattering data is needed.