Methodology Development of Atomistically-Informed Chemical Kinetics Model for Rubber Composite Materials

Award Information
Agency:
Department of Defense
Amount:
$99,926.00
Program:
STTR
Contract:
N68335-10-C-0371
Solitcitation Year:
2010
Solicitation Number:
2010.A
Branch:
Navy
Award Year:
2010
Phase:
Phase I
Agency Tracking Number:
N10A-005-0657
Solicitation Topic Code:
N10A-T005
Small Business Information
Advanced Cooling Technologies, Inc.
1046 New Holland Avenue, Lancaster, PA, 17601
Hubzone Owned:
N
Woman Owned:
N
Socially and Economically Disadvantaged:
N
Duns:
126288336
Principal Investigator
 Tapan Desai
 R&D Engineer
 (717) 295-6061
 tapan.desai@1-ACT.com
Business Contact
 Jon Zuo
Title: President
Phone: (717) 295-6058
Email: jon.zuo@1-ACT.com
Research Institution
 North Carolina State University
 Donald Brenner
 Department of Material Science
Raleigh, NC, 27695
 (919) 515-1338
 Nonprofit college or university
Abstract
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 in 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.

* information listed above is at the time of submission.

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