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

Award Information
Agency:
Department of Defense
Branch
n/a
Amount:
$499,992.00
Award Year:
2013
Program:
STTR
Phase:
Phase II
Contract:
N68335-13-C-0119
Award Id:
n/a
Agency Tracking Number:
N10A-005-0657
Solicitation Year:
2010
Solicitation Topic Code:
N10A-T005
Solicitation Number:
2010.A
Small Business Information
1046 New Holland Avenue, Lancaster, PA, -
Hubzone Owned:
N
Minority Owned:
N
Woman Owned:
N
Duns:
126288336
Principal Investigator:
Tapan Desai
R&D Engineer
(717) 295-6061
tapan.desai@1-ACT.com
Business Contact:
Jon Zuo
President
(717) 295-6058
jon.zuo@1-ACT.com
Research Institution:
North Carolina State University
Donald Brenner
Dept. of Materials 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 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.

* information listed above is at the time of submission.

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