高储能聚合物复合电介质材料研发是薄膜电容器储能密度提升的关键。建立复合材料微观结构与宏观性能间关系对理解储能机理，提升储能密度具有重要的指导意义。随着计算机硬件水平和基础物理规律认识的不断发展，材料的仿真模拟与试验相互结合已成为新材料研究的有效手段。本论文从静电能与局部电场、电荷分布特性关系角度出发，采用数值计算的方法系统的研究了无机颗粒物理属性和空间分布效应对复合材料介电性能影响机制。通过COMSOL Multiphysics与Matlab联合仿真方法建立了三维复合电介质随机分布模型，模拟了真实材料内部形态，有效提升了复合材料介电常数有限元预测模型计算精度。类比机械裂缝传输过程，采用静电场与相场的耦合迭代，构建了复合材料有效击穿场强度的预测模型，实现了击穿过程的动态演变观察。研究了不同颗粒形状内部电场和表面束缚电荷密度的分布规律，阐明了无机颗粒物理属性效应。揭示了一维纤维状颗粒显著提升复合材料有效介电常数微观机理。借助相场模拟动态演化过程，揭示了二维片状颗粒击穿“阻挡效应”的物理机制。并发现了复合材料有效介电常数与颗粒介电常数间的非线性变化关系。首次揭示了颗粒间相互作用的机制是相邻颗粒微扰场间的库伦作用，明确了束缚电荷诱导微扰场是导致无机颗粒产生空间分布效应的一个关键元素。借助规整晶格结构模型，研究了颗粒相互作用对复合材料介电性能的影响，解释了复合材料有效介电常数随填充浓度上升斜率变大的物理机制。基于电路和电场模型，揭示了阵列结构提升复合材料有效介电常数的微观机理。给出了复合材料有效介电常数与纤维取向角间的定量变化关系，并利用有效偏转极角定义实现了随机分布纤维偏转程度的定量表征。论文基于仿真模拟搭建了复合材料介电性能参数预测-机理分析-材料设计的有效路径，避免了传统材料“试错法”效率低、周期长的缺点，同时为新型高储能密度复合材料的研发打下了坚实的理论基础。

The research of high energy storage polymer composite dielectric materials is of great importance to the improvement of film capacitors. Establishing the relationship between the microstructure and macroscopic properties of composite materials is of great instructive for understanding the mechanism and further directing the design of high energy density composites. Furthermore, as the fast development of computer hardware and fundamental laws of physics, the combination of material simulation and experimentation has become an effective means of new material research. From the perspective of the relationship between electrostatic energy, local electric field and charge distribution characteristics, the paper has systematically studied the effect of the physical properties and spatial distribution of inorganic particles on the dielectric properties of composite materials through numerical methods.Through the co-simulation with COMSOL Multiphysics and Matlab, a three-dimensional random distribution model of composites material has been established. The filling procedure of particles can be accurately controlled as in real material, which can effectively improve the prediction accuracy of effective permittivity of composites with finite element methods. In analogy to the mechanical crack propagation, an effective prediction model of the breakdown strength of composites has been built through the coupling iteration of an electrostaic field and a phase field. During the simulation, the dynamic evolution of the breakdown process can be vividly observed in the model.The distribution pattern of electric field and surface bound charge density of paricels with different shapes was studied, and the effect of corresponding physical properties was clarified. The microscopic mechanism of the significantly improving the effective permittivity of composites with one-dimensional fibers was revealed. The physical mechanism of the blocking effect of breakdown of composites with two-dimensional plate paritcles was explained and presented in the dynamic evolution process with the help of the phase field simulation. The nonlinear relationship between the effective permittivity of the composite and the particle was also found.It is firstly revealed that the essence of the interaction between particles is the Coulomb interaction between the perturbation fields of adjacent particls, and the perturbation field is the key elememt arising in the spatial distribution effect of inorganic particles. For the sake of argument, two regular lattice structure models were established, and the effect of particle interaction on the dielectric properties of composites was studied. The conclusion successfully explained the physical mechanism under the dielectric behaviors that the dielectric permittivity of the composites often deviates linearly increase and increase more sharply when the concentration exceeds a critical value. Based on the circuit and field models, the microscopic mechanism of the array structure to improve the effective permittivity of the composites was revealed. The quantitative relationship between the effective permittivity of the composites and the fiber orientation polar angle was given, and a new parameter of effective polar angle was difined which can quantitatively characterize the orientation degree of large number of randomly distributed fibers.In conclusion, an effective path covering the dielectric parameters prediction- mechanism analysis- material design of the composite material has been built based on the simulation methods in the paper. It can both avoid the drawbacks of low efficiency of traditional "trial and error" mehods, and lay a solid theoretical foundation for the research and development of novel high energy storage density composite materials