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@ARTICLE{Corona:893817,
      author       = {Corona, Patrick T. and Silmore, Kevin S. and Adkins,
                      Raymond and Lang, Christian and Lettinga, M. P. and Swan,
                      James W. and Leal, L. Gary and Helgeson, Matthew E.},
      title        = {{B}ayesian estimations of orientation distribution
                      functions from small-angle scattering enable direct
                      prediction of mechanical stress in anisotropic materials},
      journal      = {Physical review materials},
      volume       = {5},
      number       = {6},
      issn         = {2475-9953},
      address      = {College Park, MD},
      publisher    = {APS},
      reportid     = {FZJ-2021-02856},
      pages        = {065601},
      year         = {2021},
      abstract     = {Properties of soft materials are influenced by their
                      anisotropic structuring under nonequilibrium fields.
                      Although anisotropic structure-property relationships have
                      been extensively explored theoretically, comparison to
                      experiments requires determination of the microstructural
                      orientation probability distribution function (OPDF) of
                      microstructural elements. Small angle scattering (SAS)
                      measurements encode information about the OPDF, but tools to
                      navigate this connection are incomplete. Here, we develop
                      and validate an explicit framework to link arbitrary OPDFs
                      to SAS measurements. Specifically, we propose, validate, and
                      apply a method, maximum a posteriori scattering inference
                      (MAPSI), whereby the OPDF may be obtained from SAS
                      measurements using a Bayesian estimation method. Using this
                      method, we obtain estimates of the full 3D OPDF for two
                      model semidilute fd-virus (rodlike) dispersions at
                      concentrations that are approximately equal to and twice the
                      overlap concentration. From the OPDF, we calculate its
                      second and fourth moments and compare these to predictions
                      for a dilute suspension of rigid rods and to a recent theory
                      for semidilute suspensions. Finally, we use both the
                      theoretical and measured moments to calculate the stress,
                      both for dilute and semidilute suspensions. These
                      predictions are not only compared to each other, but also to
                      measured values of the shear stress, and point to new
                      insights into the behavior of suspensions of highly
                      elongated particles in the transition between dilute and
                      semidilute behavior. We also use this new framework to
                      provide perspective on the connection between scalar
                      parameterizations of scattering and the OPDF that have
                      frequently been used in the past. The new tools developed in
                      this work provide an unprecedented path toward experimental
                      validation of dynamical theories of rodlike colloids and
                      polymers, and for measurement of nonequilibrium structures
                      and stresses of other complex fluids and soft materials with
                      SAS.},
      cin          = {IBI-4},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IBI-4-20200312},
      pnm          = {5243 - Information Processing in Distributed Systems
                      (POF4-524)},
      pid          = {G:(DE-HGF)POF4-5243},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000661932700002},
      doi          = {10.1103/PhysRevMaterials.5.065601},
      url          = {https://juser.fz-juelich.de/record/893817},
}