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首页> 外文期刊>Advanced Functional Materials >Stalking the Materials Genome: A Data-Driven Approach to the Virtual Design of Nanostructured Polymers
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Stalking the Materials Genome: A Data-Driven Approach to the Virtual Design of Nanostructured Polymers

机译：跟踪材料基因组：纳米结构聚合物虚拟设计的数据驱动方法

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摘要

Accelerated insertion of nanocomposites into advanced applications is predicated on the ability to perform a priori property predictions on the resulting materials. In this paper, a paradigm for the virtual design of spherical nano-particle-filled polymers is demonstrated. A key component of this "Materials Genomics" approach is the development and use of Materials Quantitative Structure-Property Relationship (MQSPR) models trained on atomic-level features of nanofiller and polymer constituents and used to predict the polar and dispersive components of their surface energies. Surface energy differences are then correlated with the nanofiller dispersion morphology and filler/ matrix interface properties and integrated into a numerical analysis approach that allows the prediction of thermomechanical properties of the spherical nanofilled polymer composites. Systematic experimental studies of silica nanoparticles modified with three different surface chemistries in polystyrene (PS), poly(methyl methacrylate) (PMMA), poly(ethyl methacrylate) (PEMA) and poly(2-vinyl pyridine) (P2VP) are used to validate the models. While demonstrated here as effective for the prediction of meso-scale morphologies and macro-scale properties under quasi-equilibrium processing conditions, the protocol has far ranging implications for Virtual Design.
机译：纳米复合材料在高级应用中的加速插入取决于对所得材料执行先验性能预测的能力。在本文中，演示了虚拟设计球形纳米颗粒填充聚合物的范例。这种“材料基因组学”方法的关键组成部分是开发和使用针对纳米填料和聚合物成分的原子级特征进行训练的材料定量结构-性质关系（MQSPR）模型，该模型用于预测其表面能的极性和色散成分。然后将表面能差异与纳米填料的分散形态和填料/基体界面特性相关联，并整合到数值分析方法中，该方法可以预测球形纳米填料聚合物复合材料的热机械性能。使用聚苯乙烯（PS），聚甲基丙烯酸甲酯（PMMA），聚甲基丙烯酸乙酯（PEMA）和聚（2-乙烯基吡啶）（P2VP）中的三种不同表面化学改性的二氧化硅纳米粒子的系统实验研究模型。虽然在这里证明了在准平衡处理条件下能有效预测介观尺度的形貌和宏观尺度的特性，但该协议对虚拟设计具有广泛的影响。

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  • 来源
    《Advanced Functional Materials》 |2013年第46期|5746-5752|共7页
  • 作者

    Curt M. Breneman; L. Catherine Brinson; Linda S. Schadkr; Bharath Natarajan; Michael Krein; Ke Wu; Lisa Morkowchuk; Yang Li; Hua Deng; Hongyi Xu;

  • 作者单位

    Department of Chemistry and Chemical Biology Rensselaer Polytechnic Institute Troy, NY 12180, USA;

    Department of Mechanical Engineering Northwestern University Evanston, IL 60208, USA;

    Department of Materials Science and Engineering Rensselaer Polytechnic Institute Troy, NY 12180, USA;

    Department of Materials Science and Engineering Rensselaer Polytechnic Institute Troy, NY 12180, USA;

    Department of Chemistry and Chemical Biology Rensselaer Polytechnic Institute Troy, NY 12180, USA;

    Department of Chemistry and Chemical Biology Rensselaer Polytechnic Institute Troy, NY 12180, USA;

    Department of Chemistry and Chemical Biology Rensselaer Polytechnic Institute Troy, NY 12180, USA;

    Department of Mechanical Engineering Northwestern University Evanston, IL 60208, USA;

    Department of Mechanical Engineering Northwestern University Evanston, IL 60208, USA;

    Department of Mechanical Engineering Northwestern University Evanston, IL 60208, USA;

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