I try to simulate the surface tension of water by using Lammps. First, I build a water box (4*4*4 nm3), and obtain the required data after enough simulation time (about 5 ns for equilibration and another 1 ns for collecting data).
The surface tension of water is calculated by this equation, r = 0.5 * Lz * (Pzz-0.5*(Pxx+Pyy)), but the result I get is far small than experimental value. Many people have reported their simulation results of surface tension, which is exactly fit experimental values, and I just follow the steps in those papers. Can anyone give me some suggestions about this ?
Maybe you can refer to ShanGao Shan Gao .
He is an expert in MD simulations for interface problems.
Thanks for the invitation！ Linlin Fei
These is another way to calculate surface tension, termed excess energy method. Please refer to the literature
" Heinz, H.; Vaia, R. A.; Farmer, B. L.; Naik, R. R. Accurate Simulation of Surfaces and Interfaces of Face-Centered Cubic Metals Using 12−6 and 9−6 Lennard-Jones Potentials. J. Phys. Chem. C 2008, 112 (44), 17281−17290."
I hope you found the solution for your question by now. Else, you can try with a lamellar (vapor-liquid-vapor) system. Without surface (interface of solid-liquid or liquid-vapor), it is less meaningful to estimate surface tension. I have a few publications on this.
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