固体材料的变形与破坏从根本上源于发生在微观、细观和宏观不同尺度上行为的相互影响。跨尺度模拟方法是近年来国际上研究的一个热点。它是在一些关键区域，如裂纹尖端、界面附近等，采用分子动力学，甚至量子力学，以准确地反映变形和破坏特征；而在远场采用宏观连续介质力学，在不降低精确性的同时，有效地减少计算负担。对于规则有序的晶体材料，现在已经发展了多种方法。但是，对于无序链状结构的高分子材料，到目前为止还没有合适的方法。鉴于高分子材料复杂的微观结构，从原子尺度直接过渡到宏观尺度存在诸多困难。本研究发展了一种从原子包逐渐过渡到有限元的跨尺度模拟方法。它可以用来研究高分子材料许多复杂的物理现象，为理解高分子材料变形和破坏的宏微观机制奠定基础。

The mechanical deformation and failure of solids are inherently interdependent multi-scale phenomena happening in various length scales and time scales.The multi-scale simulation has been attracting great interests most recently, in which molecular dynamics, even quantum mechanics, is used in some critical regions, (i.e. crack tip and grain boundary), to precisely abstract the deformation and failure characteristics; while the continuum mechanics is employed in the remote field to reduce the computational burdens. The key of multi-scale simulation is how to deal with the handshaking regions between different scales to compromise the distinct theories and methods adopted in different length scales. For crystalline materials with periodical microstructures, several multi-scale methods have been developed, however, as for polymers with random chain structures, the corresponding multi-scale method is yet absent so far. In the present project,we develop a multi-scale method for polymers spanning from coarsed grain to continuum model. Based on this method,one can investigate many mechanical phenomena, such as fracture and indentaton etc., to explore the micro and macro mechanisms of deformation, damage and failure in polymers.

固体材料的变形与破坏从根本上源于发生在微观、细观和宏观不同尺度上行为的相互影响。跨尺度模拟方法是近年来国际上研究的一个热点。它是在一些关键区域，如裂纹尖端、界面附近等，采用分子动力学，甚至量子力学，以准确地反映变形和破坏特征；而在远场采用宏观连续介质力学，在不降低精确性的同时，有效地减少计算负担。对于规则有序的晶体材料，现在已经发展了多种方法。但是，对于无序链状结构的高分子材料，到目前为止还没有合适的方法。鉴于高分子材料复杂的微观结构，从原子尺度直接过渡到宏观尺度存在诸多困难。本研究发展了一种从原子包逐渐过渡到有限元的跨尺度模拟方法。它可以用来研究高分子材料许多复杂的物理现象，为理解高分子材料变形和破坏的宏微观机制奠定基础。