Keywords
inexperiences users, molecular dynamics, simulations, interactions, lithiation
Presentation Type
Event
Research Abstract
Molecular dynamics (MD) is used to understand the properties of materials by following the time evolution of the system and exploring the interactions between its constituent atoms. MD simulation allows making reliable predictions of various properties of materials; however, designing useful computer experiments is a complex task that requires the appropriate selection of interatomic interactions (force fields) and other conditions. In this work we discuss some aspects of molecular dynamics that would help the inexperienced users design reliable simulations. The simulation of the lithiation process of silicon is taken as an example for better understanding.
Recommended Citation
María Camila Rincon, Alejandro Strachan, Hojin Kim, David Guzman, and Mathew Cherukara,
"Designing Meaningful Molecular Dynamics (MD) Simulations: The Lithiation of Silicon"
().
The Summer Undergraduate Research Fellowship (SURF) Symposium.
Paper 74.
https://docs.lib.purdue.edu/surf/2013/presentations/74
Included in
Designing Meaningful Molecular Dynamics (MD) Simulations: The Lithiation of Silicon
Molecular dynamics (MD) is used to understand the properties of materials by following the time evolution of the system and exploring the interactions between its constituent atoms. MD simulation allows making reliable predictions of various properties of materials; however, designing useful computer experiments is a complex task that requires the appropriate selection of interatomic interactions (force fields) and other conditions. In this work we discuss some aspects of molecular dynamics that would help the inexperienced users design reliable simulations. The simulation of the lithiation process of silicon is taken as an example for better understanding.