Just as the title said, I want to use Molecular Dynamics Simulations of Materials studio to calculate the interaction between the layered nanomaterials and solvent molecules? How to keep the framework of layered naomaterials (e.g. MoS2 nanosheets) when I run the geometry-optimization. Because the framework or structure was destroyed after I did the geometry-optimization.
The ideal result is like Figure 1, while my result is figure 2. I try to use the "constraint", but geometry-optimization can't work. I dont konw why. anybody who discuss the problem is welcome.
Dear Xiaorong Gan,
Maybe you should first try with larger thicknesses 2ML, 4ML, etc, because MD potentials are always approximations, and the crystal structures need a certain thickness to be stabilized (at least in the MD-calculation). Increase the damping parameter is another choice.
You need (a) good interaction potentials for your materials, which is not so trivial, (b) a good software for building the supercells, particle and surface, (c) fast computer.
Perhaps it helps to look at our published papers.
http://dx.doi.org/10.1016/S0261-3069(00)00044-3
doi:10.1016/S0921-5093(00)01713-5
Regards W. Wunderlich
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