Predicting the properties of complex materials from molecular simulations

通过分子模拟预测复杂材料的特性

• 批准号: 327247-2011
• 负责人: Rottler, Joerg
• 金额: $ 2.7万
• 依托单位: University of British Columbia
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2014
• 资助国家: 加拿大
• 起止时间: 2014-01-01 至 2015-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=549019
• 关键词: Predicting; properties; complex; materials; molecular

Computer simulation has become an invaluable partner of experiment and theory in scientific research. It holds the promise of predicting the complex behaviour of condensed matter with high accuracy, exploring parameters inaccessible to experiments, and guiding the targeted design of new functional materials. This research employs molecular level simulations as computational microscope to better understand how amorphous solids flow under stress. Important examples include polymer and metallic glasses that are familiar from many everyday applications, but our understanding of the elementary mechanisms of plasticity in these materials is far less advanced than our knowledge of crystalline solids such as metals. The physics of deformation in disordered solids provides a challenging opportunity to test and explore new concepts in nonequilibrium statistical physics. In order to improve the reliability of engineering practices, we develop a multiscale approach, where the spatio- temporal organization of plastic activity at the atomic level is reflected in constitutive models that predict the mechanical behaviour for a wide range of parameters with high fidelity.

计算机模拟已经成为科学研究中实验和理论的宝贵合作伙伴。它有望高精度地预测凝聚态的复杂行为，探索实验无法获得的参数，并指导新功能材料的有针对性的设计。这项研究使用分子水平模拟作为计算显微镜，以更好地了解无定形固体如何在应力下流动。重要的例子包括许多日常应用中熟悉的聚合物和金属玻璃，但我们对这些材料中塑性的基本机制的了解远远比不上我们对金属等结晶固体的了解。无序固体中的形变物理学为检验和探索非平衡统计物理学中的新概念提供了一个极具挑战性的机会。为了提高工程实践的可靠性，我们发展了一种多尺度方法，其中在原子水平上塑性活动的时空组织反映在本构模型中，该本构模型高保真地预测了大范围参数的力学行为。