求助Lammps中怎么添加电极

Frank

大家好，求助一个关于Lammps中添加电极的问题，之前发到Lammps email list上没有得到解决方案。


The system I am trying to model is an electric double-layer capacitor where ionic liquids is used as electrolyte solution. The ionic liquids we are using is [C2mim][BF4] described using OPLS-AA force field. I have run simulation of ionic liquids system, the parameters of ionic liquids were taken from ilff (https://github.com/agiliopadua/ilff), the system was created using packmol and the LAMMPS input file was generated using fftool (https://github.com/agiliopadua/fftool). Firstly we run energy minimization, then 10 ns NPT simulation, then the simulation box is deformed to the average volume (cubic simulation box with box length equals 50.8 angstroms) calculated using last 1000 steps of the NPT simulation, then we run 10 ns NVT simulation. The time step in both NPT and NVT simulation is 1 ps.

Currently I am considering to add charged electrode into the system via the constant potential method implemented by Wang, Laird and co-workers (https://github.com/zhenxingwang/lammps-conp). We are using two electrodes, each consisting of three graphite layers. Follwing the details illustrated in this paper https://aip.scitation.org/doi/10.1063/1.4899176, we define z-axis as the direction normal to the electrode and apply periodic boundary conditions only in the x-y plane (parallel to the graphite layers). I have got the cif file of the unit cell of graphite and change the boundary in VESTA to make the length of x and y direction as around 60 angstroms (slightly larger than 50.8 angstroms mentioned above for pure ionic liquids systems). My problem is I am not sure how should I add the electrodes into the the data file of ionic liquids I have already got.

多谢指教！

Zuyang

请问楼主问题解决了吗？本人自学，最近也遇到相同问题。