Can we compute young modulus of a spherical nanoparticle by molecular dynamics software's ?
I have seen some paper about nanocomposite contain particle and polymer. there compute the modulus for composite and neat polymer, but doesn't mention how to compute spherical particle in nano scale.
do they compute modulus for a bulk crystal structure of particle?
Check these out and get your query's solution:
Article Mechanical properties of nanomaterials: A review
Article Modeling of the mechanical properties of nanoparticle/polyme...
I recommend you:
https://www.sciencedirect.com/science/article/abs/pii/S0927025620300446
https://hal.archives-ouvertes.fr/hal-01854781/document
If you want to simulate your system with LAMMPS as you know you could get young's modulus from your stress-strain curves as you apply forces on nano-particle/nano-composite. For more details you could check above examples and LAMMPS documentation.
You can get help from the first paper authors like Professor Jamshid Aghazadeh Mohandesi and Malek Naderi from your university.
Simon Roa
Yes, that's a way to reach to mechanical properties of a particle, but for bulk material. my challenge is to study a particle in nano scale where properties will change and different from it's bulk model.
Dear Hadi Kabir,
Certainly, the mechanical properties of nanoparticles or other kinds of confined systems are very complex to predict. These properties will be strongly affected by the degree of confinement and its relative size concerning the scale of the mechanical tests.
In particular, by using nanoindentation (the most used method for characterizing the mechanical properties of nanomaterials) you can study the mechanical behavior of these systems. In this context, the mechanical properties of nanoparticles and the confinement effects on their mechanical behavior can be determined by compressive tests. It is very difficult to predict this behavior from simple first principles analysis of molecular or atomic structure because the mechanical behavior is also strongly dependent on the indentation geometry and relative size effects associated with sample dimensions.
In the attached image I share an image of a nanoindentation test simulation performed on a nanoparticle under a simple elastic model. It is possible to perform simulations of these kinds of interactions in ABAQUS. The problem is reduced to define the mechanical test geometry and materials bulk properties. The effects of confinement on nanoparticles behavior will be manifested depending on the relative tip-to-particle and indentation depth-to-particle sizes.
I hope this information can help you.
Kinds regards,
Simón Roa.
Dear Hadi,
just in case that this interestin question is still of interest to you, please also have a look at the following potentially useful article which might help you in your analysis:
A Generalized Approach for Evaluating the Mechanical Properties of Polymer Nanocomposites Reinforced with Spherical Fillers
Article A Generalized Approach for Evaluating the Mechanical Propert...
This article has been posted by the authors as public full text on RG. This means that it can be freely accessed and downloaded as pdf file.
Good luck with your work!
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