Suggestions for right method for simulating heat transfer and Mechanical properties of NANOGEOMIXTURES

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Dear Dr. Axel Kohlmeyer,

I am Giri Prasad, pursuing M.Sc Material Science and Engineering at the University of Kiel, Germany. I am a beginner in MD simulation.

I would like to simulate Nanogeomixtures using MD. The system consists of nanomaterials dispersed in granular materials for example Sand/Clay particles which is depicted in the Figure attached. Unlike normal nanocomposites, in this case there doesn’t exists any strong bonding between the granular material (matrix) and the nanomaterial (filler). We may also assume the interactions to be negligible.

I would like to compute Thermal conductivity of the system taking into consideration the interfacial thermal resistance. I am confused whether to use Dissipative Particle dynamics or MD or DEM (DISCRETE ELEMENT MODELLING). Looking for suggestions of suitable method.

I would also like to simulate some of the mechanical properties like compressive strength and fracture toughness.

Would be very helpful if you could suggest the efficient method for the current scenario and also make suggestions for the Potential or examples of similar scenario.

Thanks a lot

Regards,
Giriprasad M J
University of Kiel, Germany

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I think you need to do some more thinking and look into the literature. And if you do look at literature I am pretty positive you will find that no potential exists for what you’re trying to do. The problem you are suggesting is multiscale in nature. What’s the ratio of the diameters for the sand to nanoscale filler ratio? 1 mm:100nm? = 10000:1 - now cube that for a volumetric ratio. You’re not likely going to be putting physical sand particles and clay particles in the same box.

You’ll likely need several methods for the various things you’re trying to model. And advice on tackling your entire complex research problem (unless you narrow your scope significantly, e.g. thermal conductivity of some more well-defined clay) is likely out of scope of the LAMMPS list. Heck, depending on what is known about your problem, particle methods may not at all be appropriate.

What you’ll do will depend entirely on what you already know, and what you want to know/model.