AI Article Synopsis
- A novel computational method combines reactive molecular dynamics (RMD) simulations and quantum chemistry (QC) to model large silicon (Si) nanoparticles.
- The method derives force field parameters by mimicking the energetic and structural properties of varying Si cluster sizes.
- A new protocol using high-temperature RMD and low-temperature QC techniques enables efficient searching for optimal parameters, with detailed discussions on their effectiveness.
Article Abstract
A novel computational approach, based on classical reactive molecular dynamics simulations (RMD) and quantum chemistry (QC) global energy optimizations, is proposed for modeling large Si nanoparticles. The force field parameters, which can describe bond breaking and formation, are derived by reproducing energetic and structural properties of a set of Si clusters increasing in size. These reference models are obtained through a new protocol based on a joint high temperature RMD/low temperature Basin Hopping QC search. The different procedures of estimating optimal force field parameters and their performance are discussed in detail.
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| http://dx.doi.org/10.1021/acs.jctc.7b00445 | DOI Listing |
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