Title page for ETD etd-07122004-165317

Type of Document

Thesis

Author

Kolhe, Jyoti

URN

etd-07122004-165317

Title

Parallelization of Carbon Nanotube Based Composites

Degree

Master of Science

Department

Computer Science, Department of

Advisory Committee

Advisor Name	Title
Ashok Srinivasan	Committee Member
Lois Hawkes	Committee Member
Namas Chandra	Committee Member

Keywords

Carbon Nanotube
Parallelization
Molecular Dynamics
Nanotechnology
Communication
MPI

Date of Defense

2004-07-12

Availability

unrestricted

Abstract

Computational simulation is expected to play a vital role in the nanotechnology revolution. Molecular dynamics (MD) has been used traditionally by physicists and chemists to predict physical and chemical properties of small atomic systems. However, at present MD is finding increasing use also in the area of medicine, pharmacy and other engineering applications. Despite their important role, MD computations are severely restricted by the spatial and temporal scales of simulations. Thus improving efficiency of computations will have a widespread impact.
This thesis describes the methods used to achieve effective spatial parallelization of a MD code that is based on a multi-body bond order potential. The material system studied here is carbon nanotubes (CNTs) with and without functional attachments. We discuss the scientific and computational issues in the development and implementation of parallelization algorithms when the domain needs to be discretized with fine granularity. Specific issues in terms of neighbor-list computation, communication reduction, and cache awareness are delineated, with corresponding benefit in terms of speed up. Important practical problems relevant to CNT based composites are studied using the above methodology, and the results are used to illustrate the effectiveness of various strategies used in the method. Our implementation achieves efficient parallelization at a finer granularity compared to published works on CNTs with complex configurations. Though we have parallelized a specific simulation of CNT based composites, the algorithms developed in this study should be applicable to other systems involving multi body potential.

Files

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	01_JK_FrontThesis.pdf	160.01 Kb	00:00:44	00:00:22	00:00:20	00:00:10	< 00:00:01
	02_JK_RestThesis.pdf	822.91 Kb	00:03:48	00:01:57	00:01:42	00:00:51	00:00:04