Custom-Built Thin Films – A Molecular Dynamics Perspective

The workshop will introduce participants to multi-scale modeling, with the focus on molecular dynamics as a tool for custom-building materials for several applications including electronics, drug delivery and industrial processes. Steps necessary to develop representations of physical systems will be outlined and implemented within the LAMMPS software application for a simple example during the workshop. Students will learn how to analyze output and visualize results for the above demo. Using the demo as a framework, a more complex, industrially relevant example will be discussed to further demonstrate the breadth of capabilities of the molecular dynamics technique. The workshop will wrap up with a brief discussion on the recommended type of graduate training for a career in engineering custom-built materials using multi-scale modeling. The syllabus for the workshop is provided below:

• High-level discussion on the use of multi-scale modeling of materials
• Different methods presented in terms of their time and length scale
• Molecular dynamics background and description
• Building models – from the actual system to a model of it
• Definition of interactions – what can you simplify, what do you need to account for
• Getting it done – LAMMPS input
• Getting your results
• Visualizing results
• Demo: a small 5 minute problem (what we learn?) – live action
• Results from a problem relevant to custom-building of thin films
• Resources required to support this work: high-performance computing
• Requisite skills and graduate training