Molecular modelling of some explosives and propellants

Download
index.pdf
2013
Varış, Serhat
Show full item record
163
views
111
downloads
Explosive is an energetic material, which may be initiated by friction, impact, shock, spark, flame, heating, or any simple submission of an energy pulse, that either is chemically or else energetically unstable or yields a rapid expansion of the material usually accompanied by the production of heat and large changes in pressure. Due to many tragic explosions resulting from unintended initiation of munitions by human body electrostatic discharge, impact or shock, theoretical and computational studies that clarify their various explosive properties and some other features became hot subject in energetic materials science. Detonation velocity and detonation pressure are the significant ballistic parameters to estimate the explosive performances of energetic materials. The detonation properties have been evaluated by the Kamlet-Jacobs equations, based on the quantum chemically calculated densities and heat of formation values. The explosives in the present study have been investigated with Density Functional Theory at B3LYP/6-31G(d,p) level by SPARTAN Package Program. It has been found that there might be some candidates of relatively insensitive and high energy density materials among the considered molecules so far not mentioned in the literature. The thesis also concentrates on liquid aviation fuels (jet propellants, JP) that are employed in aircrafts, namely JP-10 and JP-900. The oxidation of the fuels through hydroperoxidation and decomposition of the formed hydroperoxides are considered. Feasible decomposition products are determined for both JP-10 and JP-900 hydroperoxides.
Propellants., Explosives., Fuel., Combustion.
http://etd.lib.metu.edu.tr/upload/12616352/index.pdf
https://hdl.handle.net/11511/22853
Graduate School of Natural and Applied Sciences, Thesis

Suggestions

EXPERIMENTAL ANALYSIS AND TRANSIENT SIMULATION OF HEAT TRANSFER INSIDE THE FINNED TUBE ADSORBENT BED OF A THERMAL WAVE CYCLE
ÇAĞLAR, AHMET; Yamali, Cemil (Begell House, 2019-01-01)
Heat transfer enhancement inside the adsorbent bed of a thermal wave adsorption cooling cycle is investigated both experimentally and theoretically. Various adsorbent materials are tested using a finned tube adsorbent bed for the thermal wave cycle. The mathematical model is well defined, including a 2-D coupled heat and mass transfer analysis. This study presents the effects of heat transfer fluid velocity, regeneration temperature, condenser pressure, and particle diameter on the heat transfer enhancement...
Modeling and sensitivity analysis of high temperature PEM fuel cells by using Comsol Multiphysics
Sezgin, Berna; Caglayan, Dilara Gulcin; DEVRİM, YILSER; Steenberg, Thomas; Eroğlu, İnci (2016-06-22)
The objective of this study is to observe the effect of the critical design parameters, velocities of inlet gases (hydrogen and air) and the conductivity of polymer membrane, on the performance of a high temperature PEM fuel cell. A consistent and systematic mathematical model is developed in order to study the effect of these parameters. The model is applied to an isothermal, steady state, three-dimensional PEM fuel cell in order to observe concentration profiles, current density profiles and polarization ...
ANALYTICAL EXPRESSIONS FOR LIQUID-COLUMN VELOCITIES IN PIPELINES WITH ENTRAPPED GAS
Tijsseling, Arris S.; Hou, Qingzhi; Bozkuş, Zafer (2015-01-01)
High pressures and high temperatures may arise in pipelines when a liquid column is suddenly accelerated into a gas pocket trapped at a closed end. A mass oscillation occurs that is described by nonlinear equations for both liquid and gas. Analytical expressions are derived for the uniform velocity of the liquid column, from which pressures and gas temperatures follow. The obtained results are validated against theoretical and experimental results published by fellow researchers.
Diffusion in Hypersonic Flows
Gür, Hilmi Berk; Eyi, Sinan (Nova Science Pub Inc, 2020-10-01)
In hypersonic flows, air goes into chemical reaction due to high temperature. Therefore, in addition to the Navier-Stokes Equations, chemical reaction equations need to be solved to analyze hypersonic flows. A model may be need to simulate the diffusion phenomena among chemical species. It is possible to implement Fick's Law of Diffusion as well as Stefan-Maxwell Diffusion Equation. Basically, in Fick's Law of Diffusion, the driving force is the species concentration differences. This method is similar to t...
Enhanced thermal conductivity of nanofluids: a state-of-the-art review
Özerinç, Sezer; Yazicioglu, Almila Guevenc (2010-02-01)
Adding small particles into a fluid in cooling and heating processes is one of the methods to increase the rate of heat transfer by convection between the fluid and the surface. In the past decade, a new class Of fluids called nanofluids, in which particles of size 1-100 nm with high thermal conductivity are Suspended in a conventional heat transfer base fluid, have been developed. It has been shown that nanofluids containing a small amount of metallic or nonmetallic particles, Such as Al2O3, CuO, Cu, SiO2,...
Citation Formats
S. Varış, “Molecular modelling of some explosives and propellants,” Ph.D. - Doctoral Program, Middle East Technical University, 2013.
METU IIS - Integrated Information Service open@metu.edu.tr