Estimation of the flammability zone boundaries with thermodynamic and empirical equations

The flammability zone boundaries are very important properties to prevent explosions in the process industries. Within the boundaries, a flame or explosion can occur so it is important to understand these boundaries to prevent fires and explosions. Very little work has been reported in the literature to model the flammability zone boundaries. Two boundaries are defined and studied: the upper flammability zone boundary and the lower flammability zone boundary. Three methods are presented to predict the upper and lower flammability zone boundaries: The linear model The extended linear model, and An empirical model The linear model is a thermodynamic model that uses the upper flammability limit (UFL) and lower flammability limit (LFL) to calculate two adiabatic flame temperatures. When the proper assumptions are applied, the linear model can be reduced to the well-known equation yLOC = zyLFL for estimation of the limiting oxygen concentration. The extended linear model attempts to account for the changes in the reactions along the UFL boundary. Finally, the empirical method fits the boundaries with linear equations between the UFL or LFL and the intercept with the oxygen axis. xx Comparison of the models to experimental data of the flammability zone shows that the best model for estimating the flammability zone boundaries is the empirical method. It is shown that is fits the limiting oxygen concentration (LOC), upper oxygen limit (UOL), and the lower oxygen limit (LOL) quite well. The regression coefficient values for the fits to the LOC, UOL, and LOL are 0.672, 0.968, and 0.959, respectively. This is better than the fit of the "zyLFL" method for the LOC in which the regression coefficient’s value is 0.416.

Computational prediction of the influence of crosslink distribution on the thermo-mechanical properties of epoxies

Experimental studies on epoxies report that the microstructure consists of highly crosslinked localized regions connected with a dispersed phase of low crosslink density. The various thermo-mechanical properties of epoxies might be affected by the crosslink distribution. But as experiments cannot report the exact number of crosslinked covalent bonds present in the structure, molecular dynamics is thus being used in this work to determine the influence of crosslink distribution on thermo-mechanical properties. Molecular dynamics and molecular mechanics simulations are used to establish wellequilibrated molecular models of EPON 862-DETDA epoxy system with a range of crosslink densities and various crosslink distributions. Crosslink distributions are being varied by forming differently crosslinked localized clusters and then by forming different number of crosslinks interconnecting the clusters. Simulations are subsequently used to predict the volume shrinkage, thermal expansion coefficients, and elastic properties of each of the crosslinked systems. The results indicate that elastic properties increase with increasing levels of overall crosslink density and the thermal expansion coefficient decreases with overall crosslink density, both above and below the glass transition temperature. Elastic moduli and coefficients of linear thermal expansion values were found to be different for systems with same overall crosslink density but having different crosslink distributions, thus indicating an effect of the epoxy nanostructure on physical properties. The values of thermo-mechanical properties for all the crosslinked systems are within the range of values reported in literature.