纳米铝液的转移方式对图案自动成型效果的模拟

目的 研究利用选择性吸附原理实现纳米图案自动成型的可行性，以及转移方式对自动成型效果的影响。方法 通过分子动力学方法分别研究块体铝和两纳米铝团簇的加热升温过程，得到纳米铝液势能–温度变化曲线，并确定纳米铝液图案自动成型的模拟温度；利用LAMMPS软件建立图案自动成型所需的印版模型；分别以液膜转印和液滴喷印的方式，研究纳米铝液在石墨烯–铜基印版表面上润湿铺展情况。结果 纳米铝液能够在石墨烯–铜基印版表面实现图案自动成型；液膜模型和液滴模型的图案自动成型效果不同，液膜较薄时（双层铝原子）模拟时间为1 200 ps时，整个体系达到动态平衡状态，图案区的铝液厚度约为1.8 nm，图案自动成型效果较好；当液膜较厚时（三层铝原子），模拟时间为1 200 ps时，整个体系达到动态平衡状态，但图案区的两线条间存在较多铝原子残留，自动成型效果较差；而2种液滴模型均实现了较好的图案成型效果，液滴数量为4滴时，模拟时间为3 000 ps时可形成厚度均匀的图案，当液滴数量为6滴时，模拟运行600 ps时图案区即可形成的稳定均匀的线条。结论 利用选择性吸附原理可实现纳米图案自动成型，成型效果受铝液转移方式的影响...

Simulation of Transfer Mode of Nano-aluminum Liquid on Automatic Pattern Forming Effect

The feasibility of using the selective adsorption principle to realize the automatic forming of nano-patterns, and the effect of the transfer mode on the automatic forming effect were studied. The heating process of bulk aluminum and two nano-aluminum clusters was studied by molecular dynamics method respectively, the potential energy-temperature curve of nano-aluminum liquid was obtained, and the simulation temperature for automatic forming of nano-aluminum liquid pattern was determined; the LAMMPS software was used to establish the printing plate model required for automatic pattern forming; the wetting and spreading of nano aluminum liquid on the surface of graphene-copper-based printing plate were studied by means of liquid film transfer printing and droplet spray printing respectively. Nano-aluminum liquid can realize automatic pattern forming on the surface of graphene-copper-based printing plate; the effect of automatic pattern forming is different between liquid film model and droplet model. When the liquid film is thin (double-layer aluminum atoms) and the simulation time is 1,200 ps, the whole system reaches a dynamic equilibrium, the thickness of aluminum liquid in the pattern area is about 1.8 nm, and the effect of automatic pattern forming is good; when the liquid film is thick (three layers of aluminum atoms) and the simulation time is 1,200 ps, the whole system reaches dynamic equilibrium, but there are more aluminum atoms left between the two lines in the pattern area and the automatic forming effect is poor. The two droplet models both achieve better pattern forming effect. When the number of droplets is 4, the pattern with uniform thickness can be formed when the simulation time is 3,000 ps, and when the number of droplets is 6, the pattern area can form stable and uniform lines when the simulation runs 600 ps. Using the principle of selective adsorption principle can realize the automatic forming of nano pattern, and the forming effect is greatly affected by the transfer modes of aluminum liquid. If it is applied in practice, the influence of forming effect and printing process should be comprehensively considered.