Abstract
We outline a nonparametric inversion strategy for determining the orientation distribution function (ODF) of sheared interacting rods using small-angle scattering techniques. With the presence of direct inter-rod interaction and fluid mechanical forces, the scattering spectra are no longer characterized by the azimuthal symmetry in the coordinates defined by the principal directions of simple shear conditions, which severely compounds the reconstruction of ODFs based on currently available methods developed for dilute systems. Using a real spherical harmonic expansion scheme, the real-space ODFs are uniquely determined from the anisotropic scattering spectra and their numerical accuracy is verified computationally. Our method can be generalized to extract ODFs of uniaxially anisotropic objects under different flow conditions in a properly transformed reference frame with suitable basis vectors.
| Original language | English |
|---|---|
| Pages (from-to) | 4120-4132 |
| Number of pages | 13 |
| Journal | Physical Chemistry Chemical Physics |
| Volume | 23 |
| Issue number | 7 |
| DOIs | |
| State | Published - Feb 21 2021 |
Funding
This research was supported by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the U.S. Department of Energy, and performed at SNS, which is DOE Office of Science User Facilities operated by the Oak Ridge National Laboratory. Y. W. acknowledges support from the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Early Career Research Program Award KC0402010, under Contract DE-AC05-00OR22725. Molecular dynamics simulations were conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. This research used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract DE-AC05-00OR22725. This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan. Y. W. acknowledges support from the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Early Career Research Program Award KC0402010, under Contract DE-AC05-00OR22725. Molecular dynamics simulations were conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. This research used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract DE-AC05-00OR22725. This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan). This research was supported by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the U.S. Department of Energy, and performed at SNS, which is DOE Office of Science User Facilities operated by the Oak Ridge National Laboratory.