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SBIR PHASE I: Innovative Methodology for Accelerated Quantum Molecular Dynamics

Award Information

Agency:
National Science Foundation
Branch:
N/A
Award ID:
69344
Program Year/Program:
2004 / SBIR
Agency Tracking Number:
0339996
Solicitation Year:
N/A
Solicitation Topic Code:
N/A
Solicitation Number:
N/A
Small Business Information
CogniTech Corporation
1060 East 100 South Suite 306 Salt Lake City, UT 84102-1683
View profile »
Woman-Owned: No
Minority-Owned: No
HUBZone-Owned: No
 
Phase 1
Fiscal Year: 2004
Title: SBIR PHASE I: Innovative Methodology for Accelerated Quantum Molecular Dynamics
Agency: NSF
Contract: 0339996
Award Amount: $99,876.00
 

Abstract:

This Small Business Innovation Research Phase I project addresses the feasibility of performing molecular dynamics (MD) simulations using numerical database representations of quantum mechanical potential energy surfaces (PES). The specific objectives are: (1) Perform ab initio calculations to obtain PES data for a prototype (N2(g)) chemical system; (2) Design a PES database using data from the first objective; (3) Integrate the following software: PES database; tessellation and interpolation algorithms; MD simulation engine; (4)Perform MD simulations using potential energies interpolated from the PES database; and (5)Perform analogous Car-Parinello simulations for speed and accuracy comparisons. The proposed method does not require the complex and time-consuming process of parameterizing force fields for MD simulations, and a PES may be determined to any desired level of theory. The method is general enough for applications in both reactive chemical dynamics and MD simulations where bulk material properties are of interest.

Principal Investigator:

Michael Johnson
PI
8013220101
soller@cognitech-ut.com

Business Contact:

Jerome Soller
8013220101
soller@cognitech-ut.com
Small Business Information at Submission:

CogniTech Corporation
1060 East 100 South, Suite 306 Salt Lake City, UT 84102

EIN/Tax ID:
DUNS: N/A
Number of Employees:
Woman-Owned: No
Minority-Owned: No
HUBZone-Owned: No