Award Abstract # 0508245
NER: Integration of Ab-Initio Computation with Large Scale Molecular Dynamics Simulation for Nanomaterials Research

NSF Org: CCF
Division of Computing and Communication Foundations
Recipient: SOUTHERN UNIVERSITY AND A & M COLLEGE
Initial Amendment Date: August 5, 2005
Latest Amendment Date: August 5, 2005
Award Number: 0508245
Award Instrument: Standard Grant
Program Manager: Sankar Basu
sabasu@nsf.gov
 (703)292-7843
CCF
 Division of Computing and Communication Foundations
CSE
 Directorate for Computer and Information Science and Engineering
Start Date: August 15, 2005
End Date: July 31, 2007 (Estimated)
Total Intended Award Amount: $99,982.00
Total Awarded Amount to Date: $99,982.00
Funds Obligated to Date: FY 2005 = $99,982.00
History of Investigator:
  • Guang-Lin Zhao (Principal Investigator)
    Guang-Lin_Zhao@subr.edu
  • Jagannathan Ramanujam (Co-Principal Investigator)
Recipient Sponsored Research Office: Southern University
730 HARDING BLVD
BATON ROUGE
LA  US  70807-5304
(225)771-2809
Sponsor Congressional District: 06
Primary Place of Performance: Southern University
730 HARDING BLVD
BATON ROUGE
LA  US  70807-5304
Primary Place of Performance
Congressional District:
06
Unique Entity Identifier (UEI): H7CJA7NX9WN3
Parent UEI:
NSF Program(s): NANOSCALE: EXPLORATORY RSRCH
Primary Program Source: app-0105 
Program Reference Code(s): 1676, 9150, 9218, HPCC
Program Element Code(s): 167600
Award Agency Code: 4900
Fund Agency Code: 4900
Assistance Listing Number(s): 47.070

ABSTRACT

Abstract

PROPOSAL NO: 0508245
INSTITUTION: Southern University
PRINCIPAL INVESTIGATOR: Guang-Lin Zhao
TITLE: NER: Integration of Ab-Initio Computation with Large Scale Molecular Dynamics Simulation for Nanomaterials Research

Ab-initio quantum mechanics calculation is a state-of-the-art method in materials research. Complex nanomaterials may involve thousands, even millions, of atoms per unit cell or super-cell. Computations for the complex nanomaterials are beyond the limits of traditional ab-initio quantum calculations. Classical molecular dynamics (MD) simulations, on the other hand, can probe the properties of these systems based on pre-developed interatomic potentials. However, the usefulness of the method is limited by the reliability of the interatomic potential, particularly for complex nanomaterials. The objective of this project is to develop a new computational method and related computer code (computer software) that integrates ab-initio quantum computations with MD simulations. The resulting software will have the capability of MD calculations with the reliability of ab-initio method. The proposed research will have a broad impact on the simulations of nanomaterials for understanding and in some cases for predicting the properties of nanomaterials. Such understanding, based on quantum mechanics at a microscopic level, will shed light on possible mechanism(s) to improve the desired properties of nanomaterials in such a way that it will reduce expensive and redundant experimentation.

PUBLICATIONS PRODUCED AS A RESULT OF THIS RESEARCH

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G L Zhao and D Bagayoko "Ab-Initio Density Functional Calculations of the Growth and Structural Properties of Short Carbon Nanobells" Journal of Physics: Conference Series , v.61 , 2007 , p.1341
G. L. Zhao, D. Bagayoko, and L. Yang "Optical properties of aligned carbon nanotube mats for photonic applications" Journal of Applied Physics , v.99 , 2006 , p.114311

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