How can one determine the interfacial tension at a solid-liquid interface using molecular dynamics? What are some good articles on this topic?


It would appear that section C of this JCP article is what you are looking for. I see you are affiliated with a university, so you should be able to access that. They seem to be doing this for gas-liquid interfaces, so you will obviously want to start the solid part (in your case) in some lattice configuration depending upon the material you are studying and carry out the simulation accordingly.

Please let me know if this article contains what you were looking for, as I started to write my own molecular dynamics package (aiming towards path integral molecular dynamics for simulation of quantum fluids) but had to put it down to continue with my thesis research for the time being.

What systems are you studying? And under what physical conditions (temp., density, etc..) This might affect the answer to this question and also might dictate what kind of molecular dynamics simulation you will need to use.


Try this publication. I only read the abstract, so I am not sure that it will explicitly show you how to do it with MD, but from the abstract, it claims to give a method for measuring the surface tension between a planar solid face and a liquid.

  • $\begingroup$ Thanks for your answer. I am thinking though that the approach used in this paper may not be directly applicable to solids. The integrated pressure should tell you about how much free energy it takes to elastically stretch the interface; for liquids this is the same as the interfacial free energy, but for solids it is not. (See en.wikipedia.org/wiki/Surface_stress.) At any rate, the systems I am interested in are interfaces between oxide surfaces and organic solvents at room temperature and pressure. (The context here is lithium batteries.) $\endgroup$
    – Max Radin
    Oct 5 '13 at 18:05
  • $\begingroup$ Hmm, oops. And sounds like you do cool research. I enjoy doing computational physics/ chemistry research as well. Check my edit above, I found something else that might help you. Let me know if this helps any. $\endgroup$ Oct 5 '13 at 18:53
  • $\begingroup$ Interesting, that paper does seem to use the integrated pressure to obtain the interfacial free energy. I'll have to read it in more detail to get a better understanding of their approach. Thanks again. $\endgroup$
    – Max Radin
    Oct 8 '13 at 2:43
  • $\begingroup$ no problem, glad to help out a fellow Max. $\endgroup$ Oct 8 '13 at 17:26

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