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Methodology Development of Atomistically-Informed Chemical Kinetics Model for…

Award Information

Department of Defense
Award ID:
Program Year/Program:
2013 / STTR
Agency Tracking Number:
Solicitation Year:
Solicitation Topic Code:
Solicitation Number:
Small Business Information
Advanced Cooling Technologies
1046 New Holland Ave. Lancaster, PA 17601-5606
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Woman-Owned: No
Minority-Owned: No
HUBZone-Owned: No
Phase 2
Fiscal Year: 2013
Title: Methodology Development of Atomistically-Informed Chemical Kinetics Model for Rubber Composite Materials
Agency / Branch: DOD / NAVY
Contract: N68335-13-C-0119
Award Amount: $499,992.00


This Small Business Technology Transfer (STTR) Phase 1 project will develop a novel methodology to build atomistically-informed chemical kinetics models for oxidation and pyrolysis in particulate filled-rubber composite materials. In Navy operations, these materials are widely used under extreme temperature conditions and oxidizing environments. Accurate prediction of the material properties under these conditions is important to optimize their performances. Traditional chemical kinetics models often contain a large number of uncertainties in the rate parameters and their complexities increase rapidly with the number of chemically active species and possible reaction pathways. Information from atomistic-level simulations will help to accurately investigate the chemical reactions involved in these multi-component materials, and effectively select the most important reactions, thus enabling efficient model simplification. Reactive molecular dynamics simulations will be used to estimate the reaction pathways at nanosecond timescale. To capture the reaction events occurring at microsecond timescale, we will employ accelerated molecular dynamics techniques with reactive force-fields. Advanced Cooling Technologies, Inc. (ACT) will be in collaboration with North Carolina State University (NCSU) on this project to develop an atomistically-informed chemical kinetics model and the associated methodology that are capable of accurately predicting reaction kinetics for diverse filled-rubber systems at high temperature and pressure conditions.

Principal Investigator:

Tapan Desai
R&D Engineer
(717) 295-6061

Business Contact:

Jon Zuo
(717) 295-6058
Small Business Information at Submission:

Advanced Cooling Technologies, Inc.
1046 New Holland Avenue Lancaster, PA 17601

EIN/Tax ID: 571146896
Number of Employees:
Woman-Owned: No
Minority-Owned: No
HUBZone-Owned: No
Research Institution Information:
North Carolina State University
Dept. of Materials Science
Raleigh, NC 27695-
Contact: Donald Brenner
Contact Phone: (919) 515-1338