In our modeling we employ several simulation methodologies which are listed below where provide a brief description of advantages and limitations of each, as well as few references illustrating application of these techniques to study various materials. Often the complexity of material of interest requires multiscale modeling approach, which involves several or all of those simulation methodologies.
Quantum chemistry calculations
Atomistic molecular dynamics and Monte-Carlo simulations
Coarse-grained molecular simulations
Continuum level modeling (Material Point Method)
Multiscale modeling
Our team has extensive experience in application of modeling tools listed above to a wide variety of materials and systems. Below we give few examples of such studies, each containing a brief description of the most significant results and publications in the area.
Ionic liquids
Electrolytes and solid-electrolyte interfaces for Li-ion batteries
Polymer modified nanoparticles
Energetic materials
Fuel cell membranes
Polymer brushes, melts, and blends
Composite materials (pBXs, PNCs,)
Materials for biomedical applications
Materials under extreme conditions |
