title: Molecular dynamics simulations to calculate glass transition temperature and elastic constants of novel polyethers.
abstract: Molecular dynamics simulations studies are carried out on hydroxyl terminated polyethers that are useful in energetic polymeric binder applications. Energetic polymers derived from oxetanes with heterocyclic side chains with different energetic substituents are designed and simulated under the ensembles of constant particle number, pressure, temperature (NPT) and constant particle number, volume, temperature (NVT). Specific volume of different amorphous polymeric models is predicted using NPT-MD simulations as a function of temperature. Plots of specific volume versus temperature exhibited a characteristic change in slope when amorphous systems change from glassy to rubbery state. Several material properties such as Young's, shear, and bulk modulus, Poisson's ratio, etc. are predicted from equilibrated structures and established the structure-property relations among designed polymers. Energetic performance parameters of these polymers are calculated and results reveal that the performance of the designed polymers is comparable to the benchmark energetic polymers like polyNIMMO, polyAMMO and polyBAMO. Overall, it is worthy remark that this molecular simulations study on novel energetic polyethers provides a good guidance on mastering the design principles and allows us to design novel polymers of tailored properties.
authors.affiliation: High Energy Materials Research Laboratory, Pune 411 021, India. Electronic address: sradha78@yahoo.com.
authors.forename: Radhakrishnan
authors.initials: R
authors.lastname: Sarangapani
authors.affiliation: Defence Metallurgical Research Laboratory, Hyderabad 500 058, India.
authors.forename: Sreekantha T
authors.initials: ST
authors.lastname: Reddy
authors.affiliation: High Energy Materials Research Laboratory, Pune 411 021, India.
authors.forename: Arun K
authors.initials: AK
authors.lastname: Sikder
mesh_terms: D004548:Elasticity; D004987:Ethers / Q000737:chemistry*; D005898:Glass / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D008970:Molecular Weight; D011108:Polymers / Q000737:chemistry*; D011312:Pressure; D044366:Transition Temperature
chemical_list: D004987:Ethers; D011108:Polymers
keywords: Elastic properties; Energetic performance; Energetic polymers; Glass transition temperature; Molecular dynamics