Biomaterial Database

Theoretical study on the diffusive transport of 2,4,6-trinitrotoluene in polymer-bonded explosive. 2011

Yang Zhou, and Xinping Long, and Xingwen Wei

School of Mechanical and Electrical Engineering, Beijing Institute of Technology, Beijing 100081, China. zhouy@caep.ac.cn

Molecular dynamics (MD) simulations were performed to study the migration of 2,4,6-trinitrotoluene (TNT) in the fluorine rubber binder of polymer-bonded explosives (PBX) over a wide range of temperatures. The diffusion coefficient (D) of TNT is determined via microcanonical (NVE) MD simulation using the COMPASS force field. The calculated diffusion coefficient (D) was then used to compute the migration time of TNT based on Fick's second law and the results agree well with the experimental data. The relation between D of TNT and temperature was confirmed and the results confirm the temperature-dependence of diffusion coefficients of TNT in the binder, but a break is seen about the melt point (the temperature at which the elastomeric state of the binder changes to a viscosity state) in the Arrhenius plot of ln(D) versus 1/T.

UI	MeSH Term	Description	Entries
D011108	Polymers	Compounds formed by the joining of smaller, usually repeating, units linked by covalent bonds. These compounds often form large macromolecules (e.g., BIOPOLYMERS; PLASTICS).	Polymer
D013696	Temperature	The property of objects that determines the direction of heat flow when they are placed in direct thermal contact. The temperature is the energy of microscopic motions (vibrational and translational) of the particles of atoms.	Temperatures
D014303	Trinitrotoluene	A 2,4,6-trinitrotoluene, which is an explosive chemical that can cause skin irritation and other toxic consequences.	TNT,2,4,6-Trinitrotoluene
D053834	Explosive Agents	Substances that are energetically unstable and can produce a sudden expansion of the material, called an explosion, which is accompanied by heat, pressure and noise. Other things which have been described as explosive that are not included here are explosive action of laser heating, human performance, sudden epidemiological outbreaks, or fast cell growth.	Explosive,Explosives,Agents, Explosive
D055471	Thermal Diffusion	The movement of molecules from one location to another as effected by temperature changes.	Thermodiffusion,Diffusion, Thermal
D056004	Molecular Dynamics Simulation	A computer simulation developed to study the motion of molecules over a period of time.	Molecular Dynamics Simulations,Molecular Dynamics,Dynamic, Molecular,Dynamics Simulation, Molecular,Dynamics Simulations, Molecular,Dynamics, Molecular,Molecular Dynamic,Simulation, Molecular Dynamics,Simulations, Molecular Dynamics