锂离子电池技术中的计算设计方法进展

Progress of Materials Computation and Rational Design in Lithium-ion Battery Technology

现代材料计算学的发展,已经使得通过材料计算实现先进材料的设计成为可能。通过材料计算与理性设计,不仅使新材料的研究与开发更具目的性,降低开发成本,从而加快新材料投入市场的速度,而且有助于材料的原始性创新,显著提升研发效率。本文对锂离子电池技术中的材料计算和理性设计进行了较为详细的举例论述,并对材料设计过程中涉及的纳米尺度的材料计算、显微模拟技术以及分子动力学模拟器的未来发展做了相关介绍。

The development of modem computational materials science has allowed of designing advanced materials through materials computation. Materials computation and rational design not only enable designers to research and develop new materials with a greater focus on requirements, reducing development costs, thereby speeding up time to market, but also promote the original innovation of materials and then achieve significant R＆D efficiency. In this work, we discussed about materials computation and rational design, and introduced the development status of computation and simulation of nanomaterials, micro-simulation technology and molecular dynamics simulation.