Since 2012, the nSoft consortium has worked to develop neutron-based measurement science in close partnership with industrial members in sectors ranging from petrochemicals to personal care products to biopharmaceutics and beyond. Last year, we released a computational tool called pyPRISM for carrying out Polymer Reference Interaction Site Model (PRISM) calculations. The goal of pyPRISM is to lower the barrier to using PRISM theory so that theorists and experimentalists alike can more easily leverage it to model the structure and thermodynamics of their liquid-like polymer systems. Within nSoft, we are currently using pyPRISM to develop small-angle neutron and X-ray scattering (SANS and SAXS) models for various systems including worm-like micelle solutions, concentrated monoclonal antibody solutions, and bottlebrush melts. In addition to pyPRISM, we are also developing artificial intelligences that will reduce measurement error, increase throughput, and help users model their neutron scattering data on the nSoft SANS beamline. In this talk, I will highlight these efforts to enhance nSoft member projects with new software, modeling, and machine-learning capabilities.

New efforts in software, modeling, and machine-learning in the NIST nSoft Consortium

2019 Spring National Meeting

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