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- W1567392432 abstract "An important challenge in computational modeling is the development of new computational methods and capabilities for studying molecular-scale structures over very large time-scales. In particular, there is great interest in understanding the nucleation and growth of carbon soot particles as well as their fate in the atmosphere. We have recently developed and implemented a new computational tool to time-integrate the detailed structure of atomistically resolved surfaces and nanostructures driven by chemical and physical kinetic rule-based rate expressions. Fundamental chemical and physical processes such as chemical reactions, surface adsorption and surface diffusion are performed using a non-lattice real-space kinetic Monte Carlo scheme and driven by user-defined rule-based kinetic rate expressions, while atomic structure relaxation is approached using molecular dynamics. We demonstrate the sensitivity of particle evolution to chemical and physical kinetic mechanism using a parallel implementation of the combined Monte Carlo and molecular dynamics code." @default.
- W1567392432 created "2016-06-24" @default.
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- W1567392432 date "2003-12-19" @default.
- W1567392432 modified "2023-09-27" @default.
- W1567392432 title "Massively Parallel Combined Monte Carlo and Molecular Dynamics Methods to Study the Long-Time-Scale Evolution of Particulate Matter and Molecular Structures Under Reactive Flow Conditions" @default.
- W1567392432 hasPublicationYear "2003" @default.
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