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: 2015
• 资助国家: 加拿大
• 起止时间: 2015-01-01 至 2016-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=571961
• 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. A second class of materials in which nanoscale physics greatly impacts the macroscopic material behaviour are highly charged soft materials such as collodial macroions and all biomolecules including proteins and DNA. Their structure and function is governed by a delicate interplay of electrostatic interactions between biomolecules, surrounding ions, and the solvating water molecules. Fully atomistic simulations account for all these constituents in great detail, but can only describe biophysical processes for a few nanoseconds. We will develop novel simulation methodologies that greatly simplify the computation while retaining critical information about the atomic level dielectric response in solution. These methods will open the door to studying the collective behaviour of artificial as well as biological nanoparticles, the structure and function of DNA strands and will provide new insight into the mechanisms of viral self-assembly and drug delivery that are critical in many biotechnology applications.

计算机模拟已成为科学研究中实验和理论的宝贵伙伴。它有望高精度地预测凝聚态物质的复杂行为，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。这项研究采用分子水平的模拟作为计算显微镜，以更好地了解无定形固体在应力下的流动。重要的例子包括聚合物和金属玻璃，它们在许多日常应用中都很熟悉，但我们对这些材料中塑性基本机制的理解远不如我们对金属等晶体固体的了解先进。无序固体中的形变物理学为测试和探索非平衡统计物理学中的新概念提供了一个具有挑战性的机会。为了提高工程实践的可靠性，我们开发了一种多尺度方法，其中在原子水平上的塑性活动的时空组织反映在本构模型中，该模型预测了具有高保真度的广泛参数的力学行为。 第二类材料，其中纳米级物理学极大地影响宏观材料行为是高度带电的软材料，如胶体大离子和所有生物分子，包括蛋白质和DNA。它们的结构和功能受生物分子、周围离子和溶剂化水分子之间静电相互作用的微妙影响。完全原子模拟非常详细地解释了所有这些成分，但只能描述几纳秒的生物物理过程。我们将开发新的模拟方法，大大简化了计算，同时保留关键信息的原子级介电响应的解决方案。这些方法将为研究人工和生物纳米颗粒的集体行为、DNA链的结构和功能打开大门，并将为许多生物技术应用中至关重要的病毒自组装和药物递送机制提供新的见解。