Nanotechnology Conference and Trade Show - Nanotech 2006
> Program > Technical Conferences > Business & Development > Nano Impact Workshop > Nanotech Job Fair > Expo
Index of Authors
Index of Keywords
Confirmed Speakers
Conferences & Symposia

Conference Proceedings

Conference Technical Proceedings

Structural Optimization of Nanoclusters with Adaptive Tempering Monte Carlo Method

X. Dong and E. Blaisten-Barojas
George Mason University, US

nanoclusters, multicanonical, tempering, Monte Carlo, optimization, polypeptide

The Adaptive Tempering Monte Carlo (ATMC) method was proposed for the optimization of nanosystems. In the simulation, tempering is applied such that the temperature of the system is changed adaptively such that a multitude of canonical ensembles are linked by a super-Markov chain. The system adaptive excursion in configuration space produced by the ATMC allows for rapid discovery of topological paths on the potential energy surface (PES). The system drives fast towards the global minimum. Additionally we implemented a parallel version of the ATMC in a multi-thread way, such that a group of tempering threads are thrown simultaneously. All threads explore the PES, and if one temperature is repeated, then samplings of the two data segments are appended. In this work the ATMC is applied to different types of nanoclusters, which include crystalization of thin films and nanoclusters under the Lennard Jones potential, Morse nanoclusters, and tight-binding nanoclusters. The ATMC was further applied to characterize the best folded structure of a polypeptide chain. The adaptive tempering successfully drives the protein to the native state from unfolded states. The ATMC is an effective optimization method, and it has shown its versatility with different types of problems in the nanoscience arena.

Back to Program

Sessions Sunday Monday Tuesday Wednesday Thursday Authors

Nanotech 2006 Conference Program Abstract

Nanotechnology Conference | Terms of use | Privacy policy | Contact | NSTI Home
Program | Technical Conferences | Business & Development | Nano Impact Workshop | Nanotech Job Fair | Expo |
Nanotech 2006 Home | Press Room | Venue | Subscribe | Site Map
Names, and logos of other organizations are the property of those organizations and not of NSTI.
This event is not open to the general public and NSTI reserves the right to refuse admission and participation to any individual.