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首页> 外文期刊>ACS Macro Letters >Molecularly Informed Field Theories from Bottom-up Coarse-Graining
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Molecularly Informed Field Theories from Bottom-up Coarse-Graining

机译：从自下而上粗粒的分子通知野外理论

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摘要

Polymer formulations possessing mesostructures or phase coexistence are challenging to simulate using atomistic particle-explicit approaches due to the disparate time and length scales, while the predictive capability of field-based simulations is hampered by the need to specify interactions at a coarser scale (e.g., chi-parameters). To overcome the weaknesses of both, we introduce a bottom-up coarsegraining methodology that leverages all-atom molecular dynamics to molecularly inform coarser field-theoretic models. Specifically, we use relative-entropy coarse-graining to parametrize particle models that are directly and analytically transformable into statistical field theories. We demonstrate the predictive capability of this approach by reproducing experimental aqueous poly(ethylene oxide) (PEO) cloud-point curves with no parameters fit to experimental data. This synergistic approach to multiscale polymer simulations opens the door to de novo exploration of phase behavior across a wide variety of polymer solutions and melt formulations.
机译：None

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  • 来源
    《ACS Macro Letters》 |2021年第5期|共8页
  • 作者

    Sherck Nicholas; Shen Kevin; Nguyen My; Yoo Brian; Kohler Stephan; Speros Joshua C.; Delaney Kris T.; Shell M. Scott; Fredrickson Glenn H.;

  • 作者单位

    Univ Calif Santa Barbara Dept Chem Engn Santa Barbara CA 93106 USA;

    Univ Calif Santa Barbara Dept Chem Engn Santa Barbara CA 93106 USA;

    Univ Calif Santa Barbara Dept Chem Engn Santa Barbara CA 93106 USA;

    BASF Corp Tarrytown NY 10591 USA;

    BASF SE D-67056 Ludwigshafen Germany;

    Calif Res Alliance CARA BASF Berkeley CA 94720 USA;

    Univ Calif Santa Barbara Mat Res Lab Santa Barbara CA 93106 USA;

    Univ Calif Santa Barbara Dept Chem Engn Santa Barbara CA 93106 USA;

    Univ Calif Santa Barbara Dept Chem Engn Mat Res Lab Santa Barbara CA 93106 USA;

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  • 正文语种 eng
  • 中图分类 有机化学;
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