Towards New Green High Energy Materials. Computational Chemistry on Nitro-Substituted Urea

Authors

Rachelle R. Wagner, Cleveland State University
David W. Ball, Cleveland State UniversityFollow

Document Type

Article

Publication Date

11-1-2011

Publication Title

Journal of Molecular Modeling

Abstract

As part of a series of studies on new potential green high energy materials, we have calculated the structures and properties of a series of nitro-substituted urea molecules. Our results indicate that nitrated urea molecules have specific enthalpies of decomposition commensurate with current high energy materials. At the same time, they are all low in carbon, suggesting an application as a “green” high energy material.

Recommended Citation

Wagner, R.; Ball, D. Towards new green high energy materials. Computational chemistry on nitro-substituted urea. Journal of Molecular Modeling 2011, 17, 2965-2971.

DOI

10.1007/s00894-011-0992-9

Publisher's Statement

“The final publication is available at link.springer.com”.

Volume

17

Issue

11