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.

Determining the role of environmental factors and disturbance in the distribution of reed canary grass within wetlands

Reed canary grass (Phalaris arundinacea L.) is an invasive species originally from Europe that has now expanded to a large range within the United States. Reed canary grass possesses a number of traits that allow it to thrive in a wide range of environmental factors, including high rates of sedimentation, bouts of flooding, and high levels of nutrient inputs. Therefore, the goals of our study were to determine if 1) certain types of wetland were more susceptible to Reed canary grass invasion, and 2) disturbances facilitated Reed canary grass invasion. This study was conducted within the Keweenaw Bay Indian Community reservation in the Upper Peninsula of Michigan, in Baraga County. We selected 28 wetlands for analysis. At each wetland, we identified and sampled distinct vegetative communities and their corresponding environmental attributes, which included water table depth, pH, conductivity, calcium and magnesium concentrations, and percent organic matter. Disturbances at each site were catalogued and their severity estimated with the aid of aerial photos. A GIS dataset containing information about the location of Reed canary grass within the study wetlands, the surrounding roads and the level of roadside Reed canary grass invasion was also developed. In all, 287 plant species were identified and classified into 16 communities, which were then further grouped into three broad groupings of wetlands: nonforested graminoid, Sphagnum peatlands, and forested wetlands. The two most common disturbances identified were roads and off-road recreation trails, both occurring at 23 of the 28 sites. Logging activity surrounding the wetlands was the next most common disturbance and was found at 18 of the sites. Occurrence of Reed canary grass was most common in the non-forested graminoid communities. Reed canary grass was very infrequent in forested wetlands, and almost never occurred in the Sphagnum peatlands. Disturbance intensity was the most significant environmental factor in explaining Reed canary grass occurrence within wetlands. Statistically significant relationships were identified at distances of 1000 m, 500 m, and 250 m from studied wetlands, between the level of road development and the severity of Reed canary grass invasion along roadsides. Further analysis revealed a significant relationship between roadside Reed canary grass populations and the level of road development (e.g. paved, graded, and ungraded).