Characterization of defects and role of molecular flexibility in cyclotrimethyelenetrinitramine (RDX)
Authors
Pal, Anirban
ORCID
Loading...
Other Contributors
Picu, Catalin R.
Rice, Betsy M.
Shephard, Mark S.
Shi, Yunfeng
Anderson, Kurt S.
Rice, Betsy M.
Shephard, Mark S.
Shi, Yunfeng
Anderson, Kurt S.
Issue Date
2016-12
Keywords
Mechanical engineering
Degree
PhD
Terms of Use
This electronic version is a licensed copy owned by Rensselaer Polytechnic Institute, Troy, NY. Copyright of original work retained by author.
Full Citation
Abstract
Molecular crystals typically comprise irregularly shaped molecules packed in low symmetry crystalline configurations. The anisotropic nature of bonding and low cohesive energies are responsible for their complex and novel mechanical, electronic, vibrational, and optical properties. Owing to their importance in pharmaceutical, electronic, energetic and food materials, this class of crystals has fostered myriad investigations over the last century. This dissertation focuses on a specific molecular crystal, α-cyclotrimethylene trinitramine (α-RDX), which is a commonly used energetic material. There are three investigation tracks in this work. First, a type of point defect that is specific to molecular crystals, called orientational defect, is presented and studied for α-RDX. Secondly, since this molecular crystal comprises flexible molecules, the influence of such flexibility on elastic-plastic properties of α-RDX is quantified. Thirdly, the Peierls free energy barriers for the motion of dislocations in α-RDX is estimated using a novel umbrella sampling based technique.
Description
December 2016
School of Engineering
School of Engineering
Department
Dept. of Mechanical, Aerospace, and Nuclear Engineering
Publisher
Rensselaer Polytechnic Institute, Troy, NY
Relationships
Rensselaer Theses and Dissertations Online Collection
Access
Restricted to current Rensselaer faculty, staff and students. Access inquiries may be directed to the Rensselaer Libraries.