molecular dynamics simulation of polyether compatibility with nitrate ester plasticizers: as anti-migration liners

Liners serve as both a barrier layer and an adhesive, bonding the insulation to the propellant. plasticizer migration is a frequently observed phenomenon in solid propellants, often leading to detrimental effects on mechanical stability and performance.  absorbent plasticizer liners have emerged as a next-generation solution, offering both anti-migration properties and adhesive capabilities. in this study, the anti-migration effects of three polyethers, including polyethylene glycol (peg), polypropylene glycol (ppg), and polytetrahydrofuran (pthf) as liners in the presence of plasticizers 1,2,4-butanetriol trinitrate (bttn),  trimethylolethane trinitrate (tmetn), and triethylene glycol dinitrate (tegdn), were studied using npt-molecular dynamics simulation (npt-md) with the compass iii force field. the binding energy, solubility parameter, and radial distribution function of polyethers containing 20% plasticizers were calculated.  the mixture of peg and tegdn exhibited the highest binding energy and compatibility. the solubility parameter reflects the strength of non-bonded intermolecular forces, indicating compatibility. the radial distribution function analysis showed strengthened van der waals interactions, confirming compatibility. molecular dynamics simulation results showed that polyethylene glycol is a suitable liner with anti-migration properties in propellants.