Atomistically-informed continuum interface models for functional composites

功能复合材料的原子信息连续界面模型

• 批准号: 2228615
• 金额: --
• 依托单位: University of Warwick
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2019
• 资助国家: 英国
• 起止时间: 2019 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2228615
• 关键词: Atomistically; informed; continuum; interface; models

Overall energy density of nanoparticle-based functional composites can be enhanced by tailoring their constituent dielectric and mechanical properties. This project will develop predictive approaches for the enhancement of energy density in functional composites by combining a new data-driven computing paradigm based on Gaussian processes (GPs). The GPs will be employed to determine surrogate continuum material laws from coarse-grained molecular models, describing the behaviour of composite constituents. Those molecularly-informed continuum laws will be used in the microscopic continuum modelling of the composite with the RVE concept, and then propagated onto the macroscale via computational homogenisation to predict the overall response of the composite with error bars.

基于纳米颗粒的功能复合材料的总体能量密度可以通过定制其组成介电和机械性能来提高。该项目将通过结合基于高斯过程（GP）的新数据驱动计算范式，开发用于增强功能复合材料能量密度的预测方法。全球定位系统将被用来确定替代连续材料的法律，从粗粒度的分子模型，描述的行为的复合成分。这些分子信息连续定律将用于具有RVE概念的复合材料的微观连续建模，然后通过计算均匀化传播到宏观尺度上，以预测具有误差条的复合材料的总体响应。