Molecular Modeling of Aerospace Polymer Matrices Including Carbon Nanotube-Enhanced Epoxy

Carbon fiber (CF) composites are increasingly replacing metals used in major structural parts of aircraft, spacecraft, and automobiles. The current limitations of carbon fiber composites are addressed through computational material design by modeling the salient aerospace matrix materials. Molecular Dynamics (MD) models of epoxies with and without carbon nanotube (CNT) reinforcement and models of pure bismaleimides (BMIs) were developed to elucidate structure-property relationships for improved selection and tailoring of matrices. The influence of monomer functionality on the mechanical properties of epoxies is studied using the Reax Force Field (ReaxFF). From deformation simulations, the Young’s modulus, yield point, and Poisson’s ratio are calculated and analyzed. The results demonstrate an increase in stiffness and yield strength with increasing resin functionality. Comparison between the network structures of distinct epoxies is further advanced by the Monomeric Degree Index (MDI). Experimental validation demonstrates the MD results correctly predict the relationship in Young’s moduli for all epoxies modeled. Therefore, the ReaxFF is confirmed to be a useful tool for studying the mechanical behavior of epoxies. While epoxies have been well-studied using MD, there has been no concerted effort to model cured BMI polymers due to the complexity of the network-forming reactions. A novel, adaptable crosslinking framework is developed for implementing 5 distinct cure reactions of Matrimid-5292 (a BMI resin) and investigating the network structure using MD simulations. The influence of different cure reactions and extent of curing are analyzed on the several thermo-mechanical properties such as mass density, glass transition temperature, coefficient of thermal expansion, elastic moduli, and thermal conductivity. The developed crosslinked models correctly predict experimentally observed trends for various properties. Finally, the epoxies modeled (di-, tri-, and tetra-functional resins) are simulated with embedded CNT to understand how the affinity to nanoparticles affects the mechanical response. Multiscale modeling techniques are then employed to translate the molecular phenomena observed to predict the behavior of realistic composites. The effective stiffness of hybrid composites are predicted for CNT/epoxy composites with randomly oriented CNTs, for CF/CNT/epoxy systems with aligned CFs and randomly oriented CNTs, and for woven CF/CNT/epoxy fabric with randomly oriented CNTs. The results indicate that in the CNT/epoxy systems the epoxy type has a significant influence on the elastic properties. For the CF/CNT/epoxy hybrid composites, the axial modulus is highly influenced by CF concentration, while the transverse modulus is primarily affected by the CNT weight fraction

Glacial History of the Tsagaan Gol- Potanin Glacier Valley, Altai Mountains, Mongolia

The last glacial termination (~19-11 ka) marks the end of the last ice age and the transition to modern interglacial conditions. The mechanisms that triggered deglaciation are unresolved. Various hypotheses for deglacial warming involve changes in Earth’s orbit, an 80-ppm increase in atmospheric CO­2, a ‘bipolar seesaw’ in oceanic-heat redistribution, and shifting wind belts. Here, I present a 10Be surface-exposure chronology for a system of glacial landforms in the Tsagaan Gol-Potanin Glacier valley in the Mongolian Altai (49°N, 88°E) to determine the nature of the termination in interior Asia. Located near the center of Earth’s largest continent, the glaciers in the Mongolian Altai are well situated to test the roles of various climate mechanisms in driving the last glacial termination. My chronology is underpinned by detailed glacial-geomorphic maps made using satellite and drone imagery. The surface-exposure chronology reveals that moraine formation occurred at 23.24 ± 0.50 ka and 28.08 ± 0.58 ka during the local Last Glacial Maximum (LLGM). Glacial erratics bracketing small, discontinuous moraines are the youngest samples from the LLGM, ranging from 19.54 ± 0.36 ka to 22.11 ± 0.41 ka. The termination is documented by glacial erratics on a mid-valley bedrock mountain, Holy Mountain, and erratics next to the modern Potanin Glacier. The Holy Mountain samples record 253 m of ice-surface lowering between 18.23 ± 0.34 ka and 15.69 ± 0.34 ka. Glacial erratics outboard of the Potanin Glacier form two populations, at 16.20 ± 0.09 ka and 17.71 ± 0.19 ka, indicating that the termination was underway by 17.71 ± 0.19 ka. I reconstructed paleo-snowlines using the accumulation-area ratio (AAR) method to translate the glacial record into a climate signal. From the LLGM to modern, snowline rose 1100 ± 90 m, equating to a temperature increase of 6.0 ± 0.5°C using a lapse rate of 0.0055°C/m. At least 640 ± 90 m of snowline rise, or 3.5 ± 0.5°C of warming, occurred by 17.71 ± 0.19 ka. Rising atmospheric CO2 and reorganization of North Atlantic oceanic circulation lag the warming documented in this study. Possible mechanisms for deglaciation in the Mongolian Altai include rising local summer insolation, poleward heat export from the tropics, or a poleward shift of the westerly wind belts

Study of Variations of the Dynamics of the Metal-Insulator Transition of Thin Films of Vanadium Dioxide with An Ultra-Fast Laser

Vanadium dioxide is an intensely studied material, since it goes through an insulator-metal transition at a critical temperature just above room temperature at 340~K. The dramatic change in conductivity and the easily accessible transition temperature makes it an attractive material for novel technologies. Thin films of VO2 have a reversible transition without any significant degradation in contrast, and depending on the microstructure of the films, the properties of the transition are tunable. In this work, I study the dynamics of the insulator-transition in thin films grown on different substrates using a pump-probe configuration. The energy needed to trigger the transition, as well as the time constants of the change in reflectivity are affected by the strain in the VO2 films. I also characterized the samples using Raman spectroscopy and XRD measurements in order to identify what underlies the differences in behavior. Finally, in collaboration with Dr. Yamaguchi\u27s group at RPI, I show that it is possible to trigger the transition using a THz pulse that directly pumps energy into the lattice, and at lower energies than needed to pump films by photoinducing the electrons across the band gap

Multiscale Modeling of Epoxy-Based Nanocomposites Reinforced with Functionalized and Non-Functionalized Graphene Nanoplatelets

The impact on the mechanical properties of an epoxy resin reinforced with pristine graphene nanoplatelets (GNP), highly concentrated graphene oxide (GO), and functionalized graphene oxide (FGO) has been investigated in this study. Molecular dynamics (MD) using a reactive force field (ReaxFF) has been employed in predicting the effective mechanical properties of the interphase region of the three nanocomposite materials at the nanoscale level. A systematic computational approach to simulate the reinforcing nanoplatelets and probe their influence on the mechanical properties of the epoxy matrix is established. The modeling results indicate a significant degradation of the in-plane elastic Young’s (decreased by ~89%) and shear (decreased by ~72.5%) moduli of the nanocomposite when introducing large amounts of oxygen and functional groups to the robust sp2 structure of the GNP. However, the wrinkled morphology of GO and FGO improves the nanoplatelet-matrix interlocking mechanism, which produces a significant improvement in the out-of-plane shear modulus (increased by 2 orders of magnitudes). The influence of the nanoplatelet content and aspect ratio on the mechanical response of the nanocomposites has also been determined in this study. Generally, the predicted mechanical response of the bulk nanocomposite materials demonstrates an improvement with increasing nanoplatelet content and aspect ratio. The results show good agreement with experimental data available from the literature

Aspects of the theory and practice of choral training in South African schools

Firstly, the matter of constituting a choir is discussed. This involves auditioning, with its attendant problems of nervousness and self-consciousness on the part of the children, and assessment on that of the trainer. In the final analysis, after enthusiastically advertising the rewards to be gained from choral singing, and after trying to create an environment which is seen to be conducive to this philosophy, the trainer has to make the best of the willing forces available. Rehearsals are probably more important than performances, since the time devoted to preparation is much longer. Moreover, the educational value of carefully preparing the music and of becoming acquainted with the techniques of singing and with the aesthetic niceties of style and interpretation should by no means be underestimated. The choir and trainer get to know not only the music but also each other, and the trainer has to use his skills wisely in developing the human and musical resources available to him, in order to realize their greatest potential (Introduction, p. ii-iii

Neural activation associated with corrective saccades during tasks with fixation, pursuit and saccades

Corrective saccades are small eye movements that redirect gaze whenever the actual eye position differs from the desired eye position. In contrast to various forms of saccades including pro-saccades, recentering-saccades or memory guided saccades, corrective saccades have been widely neglected so far. The fMRI correlates of corrective saccades were studied that spontaneously occurred during fixation, pursuit or saccadic tasks. Eyetracking was performed during the fMRI data acquisition with a fiber-optic device. Using a combined block and event-related design, we isolated the cortical activations associated with visually guided fixation, pursuit or saccadic tasks and compared these to the activation associated with the occurrence of corrective saccades. Neuronal activations in anterior inferior cingulate, bilateral middle and inferior frontal gyri, bilateral insula and cerebellum are most likely specifically associated with corrective saccades. Additionally, overlapping activations with the established pro-saccade and, to a lesser extent, pursuit network were present. The presented results imply that corrective saccades represent a potential systematic confound in eye-movement studies, in particular because the frequency of spontaneously occurring corrective saccades significantly differed between fixation, pursuit and pro-saccade

Alternatives to current disease-modifying treatment in MS: what do we need and what can we expect in the future?

Abstract. : Disease-modifying treatments (DMTs) for multiple sclerosis (MS) are now widely available, and their beneficial effects on relapse rates, magnetic resonance imaging outcomes and, in some cases, relapse-related disability have been shown in numerous clinical studies. However, as these treatments are only partially effective in halting the MS disease process, the search for improved treatment regimens and novel therapies must continue. Strategies to improve our therapeutic armamentarium have to take into account the different phases or parts of the pathogenesis of the disease. Available treatments address systemic immune dysfunction, blood-brain barrier permeability and the inflammatory process in the central nervous system. Currently, patients who fail to respond adequately to first-line DMTs are often considered as candidates for intensive immunosuppression with cytostatic agents or even autologous stem cell transplantation.However, new approaches are being developed. Combination therapies offer an alternative approach that may have considerable potential to improve therapeutic yield and, although likely to present considerable challenges in terms of trial design, this certainly seems to be a logical step forward in view of the complex pathology of MS. Several new drugs are also being developed with the aim of providing more effective, convenient and/or specific modulation of the inflammatory component of the disease. These treatments include humanised monoclonal antibodies such as the anti-VLA-4 antibody natalizumab, inhibitors of intracellular activation, signalling pathways and T-cell proliferation, and oral immunomodulators such as sirolimus, teriflunomide or statins. There remains, however, an urgent need for treatments that protect against demyelination and axonal loss, or promote remyelination/regeneration. Due to the chronicity of MS, the therapeutic window for neuroprotective agents is wider than that following stroke or acute spinal cord injury, and may therefore allow the use of some drugs that have proven disappointing in other situations. Novel potential neuroprotective agents such as α-amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid antagonists and ion-channel blockers will be entering Phase II trials in MS in the near future, and it is hoped that these agents will mark the start of a new era for DMTs for M