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A Parallel Implementation of the Spiral Algorithm for Enumerating Fullerene Isomers

A Parallel Implementation of the Spiral Algorithm for Enumerating Fullerene Isomers

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Published by Amanda Thomas
A Parallel Implementation of the Spiral Algorithm for Cataloging Fullerene Isomers
Jeffery L. Thomas
Faculty Adviser: Prof. Daniel Bennett Edinboro University of Pennsylvania

Motivation
Why this project?
• Lying at the intersection of mathematics and computer science, this project provides the opportunity to conduct research in both fields independently.
A fullerene, or Buckeyball, is a type of carbon molecule with ever increasing applications in modern science. The spiral algorithm was developed in the mid-90s as a computational tool for mathematicians to generate and catalog the various fullerene isomers which can occur by altering the arrangement of the carbon molecules. This algorithm relies heavily on the graph-theoretical properties of fullerenes and is a computationally intense exercise. We have implemented a parallel version of this algorithm using C++ and the MPI message-passing library, which allows the enumeration of large fullerenes for future research.
A Parallel Implementation of the Spiral Algorithm for Cataloging Fullerene Isomers
Jeffery L. Thomas
Faculty Adviser: Prof. Daniel Bennett Edinboro University of Pennsylvania

Motivation
Why this project?
• Lying at the intersection of mathematics and computer science, this project provides the opportunity to conduct research in both fields independently.
A fullerene, or Buckeyball, is a type of carbon molecule with ever increasing applications in modern science. The spiral algorithm was developed in the mid-90s as a computational tool for mathematicians to generate and catalog the various fullerene isomers which can occur by altering the arrangement of the carbon molecules. This algorithm relies heavily on the graph-theoretical properties of fullerenes and is a computationally intense exercise. We have implemented a parallel version of this algorithm using C++ and the MPI message-passing library, which allows the enumeration of large fullerenes for future research.

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Categories:Types, Research, Science
Published by: Amanda Thomas on Sep 03, 2010
Copyright:Attribution Non-commercial

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10/06/2010

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A Parallel Implementation of the SpiralAlgorithm for Cataloguing Fullerene Isomers
Jeffery L. ThomasFaculty Advisor: Prof. Daniel BennettEdinboroUniversity of Pennsylvania
 
Motivation
Why this project?
Lying at the intersection of mathematics
and computer science, this projectprovides the opportunity to conduct
research in both fields independently.
 
What is a Fullerene?

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