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

Award Information
Agency: Department of Defense
Branch: Navy
Contract: N68335-13-C-0119
Agency Tracking Number: N10A-005-0657
Amount: $499,992.00
Phase: Phase II
Program: STTR
Awards Year: 2013
Solicitation Year: 2010
Solicitation Topic Code: N10A-T005
Solicitation Number: 2010.A
Small Business Information
1046 New Holland Avenue, Lancaster, PA, -
DUNS: 126288336
HUBZone Owned: N
Woman Owned: N
Socially and Economically Disadvantaged: N
Principal Investigator
 Srujan Rokkam
 Lead Engineer, Defense-Aerospace R&D
 (717) 295-6059
Business Contact
 Jon Zuo
Title: President
Phone: (717) 295-6058
Research Institution
 North Carolina State University
 Donald Brenner
 Dept. of Materials Science
Raleigh, NC, 27695-
 (919) 515-1338
 Nonprofit college or university

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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