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A new computational method CREASE to analyze and interpret small angle scattering profiles from polymers and soft materials

ORAL

Abstract

In this talk I will present the Computational Reverse Engineering of Scattering Experiments (CREASE) method that we have developed to analyze small angle scattering profiles and interpret assembled structure in macromolecular solutions. There are two steps within CREASE: the first step involves a genetic algorithm (GA) to determine the shape and dimensions of the domains in the assembled structure and the second step uses molecular simulations to reconstruct chain conformations and monomer level arrangements within the assembled structure. We validate the GA step within CREASE by taking input scattering intensity profiles from a variety of assembled shapes with known shapes and dimensions, and by producing outputs that match those known shapes and target dimensions. CREASE’s power lies in its ability to interpret structural detail at a range of length scales for macromolecular solutions without relying on fitting with off-the-shelf analytical models that may be too approximate for novel polymers and/or unconventional assembled structures.

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Publication: 1. Beltran-Villegas, D. J.; Wessels, M. G.; Lee, J. Y.; Song, Y.; Wooley, K. L.; Pochan, D. J.; Jayaraman, A. Computational Reverse-Engineering Analysis for Scattering Experiments on Amphiphilic Block Polymer Solutions. J. Am. Chem. Soc. 2019, 141, 14916−14930.<br>2. Wessels, M. G.; Jayaraman, A. Computational Reverse-Engineering Analysis of Scattering Experiments (CREASE) on Amphiphilic Block Polymer Solutions: Cylindrical and Fibrillar Assembly. Macromolecules 2021, 54, 783-796. <br>3. Wessels, M. G.; Jayaraman, A. Machine Learning Enhanced Computational Reverse Engineering Analysis for Scattering Experiments (CREASE) to Determine Structures in Amphiphilic Polymer Solutions. ACS Polymers Au 2021, https://doi.org/10.1021/acspolymersau.1c00015<br>4. Ye, Z.; Wu, Z.; Jayaraman, A. Computational Reverse-Engineering Analysis for Scattering Experiments (CREASE) on Vesicles Assembled from Amphiphilic Macromolecular Solutions. JACS Au 2021, Advanced Article. https://doi.org/10.1021/jacsau.1c00305<br>

Presenters

  • Arthi Jayaraman

    University of Delaware

Authors

  • Arthi Jayaraman

    University of Delaware