先进的理论和计算技术结合计算机的威力,提供了在原子层次上了解纳米材料及其演化过程细节的可能性,具有无先例的准确性,使纳米材料设计和性能预测成为可能.本文首先概述了计算机模拟的理论方法和作用,扼要地综述了计算机模拟在纳米材料的微观结构、力学、热学、电磁学等性能的研究进展,最后阐述了纳米材料结构和性能的计算机模拟研究所面临的问题.
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