Essentially all heterogeneous materials are dielectric, i.e., they are imperfect conductors that generally display internal charge displacements that create dissipation and local charge accumulation at interfaces. Over the last few years, the authors have focused on the development of an understanding of such behaviour in heterogeneous functional materials for energy conversion and storage, called HeteroFoaM ( www.HeteroFoaM.com ). Using paradigm problems, this work will indicate major directions for developing generally applicable methods for the multiphysics, multi-scale design of heterogeneous functional materials. The present paper outlines the foundation for developing validated predictive computational methods that can be used in the design of multi-phase heterogeneous functional materials, or HeteroFoaM, as a genre of materials. Such methods will be capable of designing not only the constituent materials and their interactions, but also the morphology of the shape, size, surfaces and interfaces that define the heterogeneity and the resulting functional response of the material system. Relationships to applications which drive this development are identified. A paradigm problem based on dielectric response is formulated and discussed in context. We report an approach that defines a methodology for designing not only the constituent material properties and their interactions in a heterogeneous dielectric material system, but also the morphology of the shape, size, surface, and interfaces that defines the heterogeneity and the resulting functional response of that system.

中文翻译：

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经验证的异质功能材料中表面电荷的预测计算方法：HeteroFoaM™

基本上所有异质材料都是电介质，即它们是不完美的导体，通常会显示内部电荷位移，从而在界面处产生耗散和局部电荷积聚。在过去的几年中，作者专注于对异质功能材料中这种行为的理解的发展，这些材料用于能量转换和存储，称为HeteroFoaM（www.HeteroFoaM.com）。使用范式问题，这项工作将为开发通用的方法用于异质功能材料的多物理场，多尺度设计指明主要方向。本文概述了开发经过验证的预测计算方法的基础，该方法可用于设计多相异质功能材料或HeteroFoaM，作为一种材料。这样的方法将不仅能够设计组成材料及其相互作用，而且能够设计形状，尺寸，表面和界面的形态，这些形态定义了材料系统的异质性和所产生的功能响应。确定与驱动此开发的应用程序的关系。在上下文中阐述和讨论了基于介电响应的范式问题。我们报告了一种方法，该方法定义了一种方法，该方法不仅可以设计异构材料介电系统中的组成材料特性及其相互作用，