Molecular Modeling of PMR-15 Polyimide

PMR-15 polyimide is a polymer that is used as a matrix in composites. These composites with PMR-15 matrices are called advanced polymer matrix composite that is abundantly used in the aerospace and electronics industries because of its high temperature resistivity. Apart from having high temperature sustainability, PMR-15 composites also display good thermal-oxidative stability, mechanical properties, processability and low costs, which makes it a suitable material for manufacturing aircraft structures. PMR-15 uses the reverse Diels-Alder (RDA) method for crosslinking which provides it with the groundwork for its distinctive thermal stability and a range of 280-300 degree Centigrade use temperature. Regardless of such desirable properties, this material has a number of limitations that compromises its application on a large scale basis. PMR-15 composites has been known to be very vulnerable to micro-cracking at inter and intra-laminar cracking. But the major factor that hinders its demand is PMR-15's carcinogenic constituent, methylene dianilineme (MDA), also a liver toxin. The necessity of providing a safe working environment during its production adds up to the cost of this material. In this study, Molecular Dynamics and Energy Minimization techniques are utilized to simulate a structure of PMR-15 at a given density of 1.324 g/cc and an attempt to recreate the polyimide to reduce the number of experimental testing and hence subdue the health hazards as well as the cost involved in its production. Even though this study does not involve in validating any mechanical properties of the model, it could be used in future for the validation of its properties and further testing for different properties like aging, microcracking, creep etc.

A PETROPHYSICAL EVALUATION OF THE TRENTON-BLACK RIVER FORMATION OF THE MICHIGAN BASIN

This work is conducted to study the geological and petrophysical features of the Trenton- Black River limestone formation. Log curves, crossplots and mineral identification methods using well-log data are used to determine the components and analyze changes in lithology. Thirty-five wells from the Michigan Basin are used to define the mineralogy of Trenton-Black River limestone. Using the different responses of a few log curves, especially gamma-ray, resistivity and neutron porosity, the formation tops for the Utica shale, the Trenton limestone, the Black River limestone and the Prairie du Chien sandstone are identified to confirm earlier authors’ work and provide a basis for my further work. From these, an isopach map showing the thickness of Trenton-Black River formation is created, indicating that its maximum thickness lies in the eastern basin and decreases gradually to the west. In order to obtain more detailed lithological information about the limestone formations at the thirty-five wells, (a) neutron-density and neutron-sonic crossplots, (b) mineral identification methods, including the M-N plot, MID plot, ϱmaa vs. Umaa MID plot, and the PEF plot, and (c) a modified mineral identification technique are applied to these wells. From this, compositions of the Trenton-Black River formation can be divided into three different rock types: pure limestone, partially dolomitized limestone, and shaly limestone. Maps showing the fraction of dolomite and shale indicate their geographic distribution, with dolomite present more in the western and southwestern basin, and shale more common in the north-central basin. Mineral identification is an independent check on the distribution found from other authors, who found similar distributions based on core descriptions. The Thomas Stieber method of analysis is best suited to sand-shale sequences, interpreting hree different distributions of shale within sand, including dispersed, laminated and structural. Since this method is commonly applied in clastic rocks, my work using the Thomas Stieber method is new, as an attempt to apply this technique, developed for clastics, to carbonate rocks. Based on the original assumption and equations with a corresponding change to the Trenton-Black River formation, feasibility of using the Thomas Stieber method in carbonates is tested. A graphical display of gamma-ray versus density porosity, using the properties of clean carbonate and pure shale, suggests the presence of laminated shale in fourteen wells in this study. Combined with Wilson’s study (2001), it is safe to conclude that when shale occurs in the Trenton-Black River formation, it tends to be laminated shale.

Long-Range Pollution Transport: Trans-Atlantic Mechanisms and Lagrangian Modeling Methods

Over the past several decades, it has become apparent that anthropogenic activities have resulted in the large-scale enhancement of the levels of many trace gases throughout the troposphere. More recently, attention has been given to the transport pathway taken by these emissions as they are dispersed throughout the atmosphere. The transport pathway determines the physical characteristics of emissions plumes and therefore plays an important role in the chemical transformations that can occur downwind of source regions. For example, the production of ozone (O3) is strongly dependent upon the transport its precursors undergo. O3 can initially be formed within air masses while still over polluted source regions. These polluted air masses can experience continued O3 production or O3 destruction downwind, depending on the air mass's chemical and transport characteristics. At present, however, there are a number of uncertainties in the relationships between transport and O3 production in the North Atlantic lower free troposphere. The first phase of the study presented here used measurements made at the Pico Mountain observatory and model simulations to determine transport pathways for US emissions to the observatory. The Pico Mountain observatory was established in the summer of 2001 in order to address the need to understand the relationships between transport and O3 production. Measurements from the observatory were analyzed in conjunction with model simulations from the Lagrangian particle dispersion model (LPDM), FLEX-PART, in order to determine the transport pathway for events observed at the Pico Mountain observatory during July 2003. A total of 16 events were observed, 4 of which were analyzed in detail. The transport time for these 16 events varied from 4.5 to 7 days, while the transport altitudes over the ocean ranged from 2-8 km, but were typically less than 3 km. In three of the case studies, eastward advection and transport in a weak warm conveyor belt (WCB) airflow was responsible for the export of North American emissions into the FT, while transport in the FT was governed by easterly winds driven by the Azores/Bermuda High (ABH) and transient northerly lows. In the fourth case study, North American emissions were lofted to 6-8 km in a WCB before being entrained in the same cyclone's dry airstream and transported down to the observatory. The results of this study show that the lower marine FT may provide an important transport environment where O3 production may continue, in contrast to transport in the marine boundary layer, where O3 destruction is believed to dominate. The second phase of the study presented here focused on improving the analysis methods that are available with LPDMs. While LPDMs are popular and useful for the analysis of atmospheric trace gas measurements, identifying the transport pathway of emissions from their source to a receptor (the Pico Mountain observatory in our case) using the standard gridded model output, particularly during complex meteorological scenarios can be difficult can be difficult or impossible. The transport study in phase 1 was limited to only 1 month out of more than 3 years of available data and included only 4 case studies out of the 16 events specifically due to this confounding factor. The second phase of this study addressed this difficulty by presenting a method to clearly and easily identify the pathway taken by only those emissions that arrive at a receptor at a particular time, by combining the standard gridded output from forward (i.e., concentrations) and backward (i.e., residence time) LPDM simulations, greatly simplifying similar analyses. The ability of the method to successfully determine the source-to-receptor pathway, restoring this Lagrangian information that is lost when the data are gridded, is proven by comparing the pathway determined from this method with the particle trajectories from both the forward and backward models. A sample analysis is also presented, demonstrating that this method is more accurate and easier to use than existing methods using standard LPDM products. Finally, we discuss potential future work that would be possible by combining the backward LPDM simulation with gridded data from other sources (e.g., chemical transport models) to obtain a Lagrangian sampling of the air that will eventually arrive at a receptor.