基于分子动力学与LBM耦合的纳米颗粒多相电流体动力学多尺度模拟

The electrohydrodynamics of nanoparticles multiphase fluid is the new research direction in the field of multiphase flow，which have important applications in the field of electrohydrodynamics printing. This project proposes a multiscale simulation method of nanoparticles multiphase fluid based on the Molecular Dynamics and Lattice Boltzmann Method according to the microscopic characteristics of nanoparticles fluid multiphase flow, and establish three levels models of nanoparticles liquid such as all atoms, coarse graining and ghost fluid. This project intends to solve the coupling between the electric and flow field, and to track the boundary of droplet movement based on the Lattice Boltzmann Method. This project will develop multiscale simulation software, and clarify the process and its mechanism of electrohydrodynamics printing of nanoparticles multiphase fluid, and reveal the basic rule of the nanoparticles multiphase flow under the action of electric field using molecular simulation, multiscale simulation and experimental research. The proposed multiscale simulation method can reflect the microscopic characteristics of nanoparticles multiphase flow, and can improve the efficiency of calculation and save a lot of time compared with the simple use of multiphase model. It will provide a new kind of simulation method for nanoparticles multiphase flow. This project involves the important scientific problems in the field of flexible electronics printing. The research results not only have important theoretical significance to improve the electrohydrodynamics theory, and also has application prospect in field of 3D printing and micro-nano manufacturing etc.

纳米颗粒多相电流体动力学是目前多相流研究领域新的研究方向，在电流体动力学打印领域有重要应用。本项目针对纳米颗粒多相电流体动力学模拟忽略了液滴表面电荷分布的影响，提出一种基于分子动力学与LBM耦合的纳米颗粒多相电流体动力学多尺度模拟方法；建立全原子、粗粒化和虚拟流体三个层次的纳米颗粒流体模型；基于LBM方法解决电动耦合和追踪液滴运动边界。本项目将开发多尺度模拟软件，通过分子模拟、多尺度模拟和实验研究阐明纳米颗粒多相电流体动力学的打印过程及其微观机理，揭示纳米多相流在电场作用下的变化规律。本项目提出的多尺度模拟方法既可以反映纳米颗粒流体流动的微观特征，又能提高计算效率，与单纯使用多相模型相比，节省计算时间，将为纳米颗粒多相流提供一种新的模拟方法。本项目涉及柔性电子打印等领域的重要科学问题，研究成果不仅对于完善电流体动力学理论具有重要的意义，而且在3D打印和微纳制造等领域也具有应用前景。

纳米颗粒多相流电流体动力学是多相流研究领域的新方向，在3D打印和微纳制造领域具有广泛应用前景。现有电流体动力学模拟忽略了液滴表面电荷分布的影响，本项目针对此问题，建立了基于分子动力学与LBM耦合的纳米颗粒多相电流体动力学多尺度模型，建立了全原子→粗粒化→虚拟流体三个层次的多尺度计算模型。该模型经过模拟及实验验证，适用于含有金属纳米颗粒多相流体的多尺度电流体动力学打印模拟，可通过微观模拟探究多相流在电场作用下的变化规律，提高计算效率，模拟结果可用于指导实验，优化打印工艺参数，提高打印精度。本项目将纳米颗粒多相流电流体动力学打印多尺度计算模型应用于柔性能源器件制备，基于多尺度模型计算得到最优多相流打印参数，并用于指导实验，成功制备含功能性纳米颗粒的复合材料薄膜。本项目基于此方法制备的含氧化铝纳米颗粒抗腐蚀薄膜以及多功能双面体薄膜，可应用于金属-空气电池阳极保护膜，大幅提高传统电池比容量，延长电池使用寿命；基于此方法成功制备含氧化锰纳米颗粒的柔性支撑空气阴极，该空气阴极具备兼具良好的电化学特性和机械性能。本项目的研究成果涉及3D打印、流场和电场多尺度模拟等重要领域的重要科学问题，研究成果对完善电流体动力学理论、优化打印工艺参数具有重要的理论意义，在功能性薄膜、多材料纳米胶囊制备等领域具有应用前景。