Molecular modeling of EPON 862-DETDA polymer

EPON 862 is an epoxy resin which is cured with the hardening agent DETDA to form a crosslinked epoxy polymer and is used as a component in modern aircraft structures. These crosslinked polymers are often exposed to prolonged periods of temperatures below glass transition range which cause physical aging to occur. Because physical aging can compromise the performance of epoxies and their composites and because experimental techniques cannot provide all of the necessary physical insight that is needed to fully understand physical aging, efficient computational approaches to predict the effects of physical aging on thermo-mechanical properties are needed. In this study, Molecular Dynamics and Molecular Minimization simulations are being used to establish well-equilibrated, validated molecular models of the EPON 862-DETDA epoxy system with a range of crosslink densities using a united-atom force field. These simulations are subsequently used to predict the glass transition temperature, thermal expansion coefficients, and elastic properties of each of the crosslinked systems for validation of the modeling techniques. The results indicate that glass transition temperature and elastic properties increase with increasing levels of crosslink density and the thermal expansion coefficient decreases with crosslink density, both above and below the glass transition temperature. The results also indicate that there may be an upper limit to crosslink density that can be realistically achieved in epoxy systems. After evaluation of the thermo-mechanical properties, a method is developed to efficiently establish molecular models of epoxy resins that represent the corresponding real molecular structure at specific aging times. Although this approach does not model the physical aging process, it is useful in establishing a molecular model that resembles the physically-aged state for further use in predicting thermo-mechanical properties as a function of aging time. An equation has been predicted based on the results which directly correlate aging time to aged volume of the molecular model. This equation can be helpful for modelers who want to study properties of epoxy resins at different levels of aging but have little information about volume shrinkage occurring during physical aging.

Restorative neuroscience: concepts and perspectives

There is increasing interest in the search for therapeutic options for diseases and injuries of the central nervous system (CNS), for which currently no effective treatment strategies are available. Replacement of damaged cells and restoration of function can be accomplished by transplantation of cells derived from different sources, such as human foetal tissue, genetically modified cell lines, embryonic or somatic stem cells. Preclinical and clinical trials have shown promising results in neurodegenerative disorders, like Parkinson's and Huntington's disease, but also ischaemic stroke, intracerebral haemorrhage, demyelinating disorders, epilepsy and traumatic lesions of the brain and spinal cord. Other studies have focused on finding new ways to activate and direct endogenous repair mechanisms in the CNS, eg, by exposure to specific neuronal growth factors or by inactivating inhibitory molecules. Neuroprotective drugs may offer an additional tool for improving neuronal survival in acute or chronic CNS diseases. Importantly however, a number of scientific issues need to be addressed in order to permit the introduction of these experimental techniques in the wider clinical setting.

Cell replacement therapy for intracerebral hemorrhage

Intracerebral hemorrhage (ICH), for which no effective treatment strategy is currently available, constitutes one of the most devastating forms of stroke. As a result, developing therapeutic options for ICH is of great interest to the medical community. The 3 potential therapies that have the most promise are cell replacement therapy, enhancing endogenous repair mechanisms, and utilizing various neuroprotective drugs. Replacement of damaged cells and restoration of function can be accomplished by transplantation of cells derived from different sources, such as embryonic or somatic stem cells, umbilical cord blood, and genetically modified cell lines. Early experimental data showing the benefits of cell transplantation on functional recovery after ICH have been promising. Nevertheless, several studies have focused on another therapeutic avenue, investigating novel ways to activate and direct endogenous repair mechanisms in the central nervous system, through exposure to specific neuronal growth factors or by inactivating inhibitory molecules. Lastly, neuroprotective drugs may offer an additional tool for improving neuronal survival in the perihematomal area. However, a number of scientific issues must be addressed before these experimental techniques can be translated into clinical therapy. In this review, the authors outline the recent advances in the basic science of treatment strategies for ICH.

MULTISCALE EXAMINATION AND MODELING OF ELECTRON TRANSPORT IN NANOSCALE MATERIALS AND DEVICES

For half a century the integrated circuits (ICs) that make up the heart of electronic devices have been steadily improving by shrinking at an exponential rate. However, as the current crop of ICs get smaller and the insulating layers involved become thinner, electrons leak through due to quantum mechanical tunneling. This is one of several issues which will bring an end to this incredible streak of exponential improvement of this type of transistor device, after which future improvements will have to come from employing fundamentally different transistor architecture rather than fine tuning and miniaturizing the metal-oxide-semiconductor field effect transistors (MOSFETs) in use today. Several new transistor designs, some designed and built here at Michigan Tech, involve electrons tunneling their way through arrays of nanoparticles. We use a multi-scale approach to model these devices and study their behavior. For investigating the tunneling characteristics of the individual junctions, we use a first-principles approach to model conduction between sub-nanometer gold particles. To estimate the change in energy due to the movement of individual electrons, we use the finite element method to calculate electrostatic capacitances. The kinetic Monte Carlo method allows us to use our knowledge of these details to simulate the dynamics of an entire device— sometimes consisting of hundreds of individual particles—and watch as a device ‘turns on’ and starts conducting an electric current. Scanning tunneling microscopy (STM) and the closely related scanning tunneling spectroscopy (STS) are a family of powerful experimental techniques that allow for the probing and imaging of surfaces and molecules at atomic resolution. However, interpretation of the results often requires comparison with theoretical and computational models. We have developed a new method for calculating STM topographs and STS spectra. This method combines an established method for approximating the geometric variation of the electronic density of states, with a modern method for calculating spin-dependent tunneling currents, offering a unique balance between accuracy and accessibility.

High Temperature Superconductivity: Taming Serendipity

A century after the discovery of superconductivity, the design of new and more useful superconductors remains enigmatic. High-temperature super-conductors offer unique solutions to fundamental grid challenges of the 21st century and hold great promise in addressing global energy challenges in energy production, storage, and distribution. Traditionally guided by serendipity, researchers now endeavor to design new superconductors predictively. Advanced experimental techniques, such as point contact spectroscopy measurements, aid in identifying promising candidates.

Multiple GABA receptors in rabbit retina

The task of encoding and processing complex sensory input requires many types of transsynaptic signals. This requirement is served in part by an extensive group of neurotransmitter substances which may include thirty or more different compounds. At the next level of information processing, the existence of multiple receptors for a given neurotransmitter appears to be a widely used mechanism to generate multiple responses to a given first messenger (Snyder and Goodman, 1980). Despite the wealth of published data on GABA receptors, the existence of more than one GABA receptor was in doubt until the mid 1980's. Presently there is still disagreement on the number of types of GABA receptors, estimates for which range from two to four (DeFeudis, 1983; Johnston, 1985). Part of the problem in evaluating data concerning multiple receptor types is the lack of information on the number of gene products and their subsequent supramolecular organization in different neurons. In order to evaluate the question concerning the diversity of GABA receptors in the nervous system, we must rely on indirect information derived from a wide variety of experimental techniques. These include pharmacological binding studies to membrane fractions, electrophysiological studies, localization studies, purification studies, and functional assays. Almost all parts of the central and peripheral nervous system use GABA as a neurotransmitter, and these experimental techniques have therefore been applied to many different parts of the nervous system for the analysis of GABA receptor characteristics. We are left with a large amount of data from a wide variety of techniques derived from many parts of the nervous system. When this project was initiated in 1983, there were only a handful of pharmacological tools to assess the question of multiple GABA receptors. The approach adopted was to focus on a single model system, using a variety of experimental techniques, in order to evaluate the existence of multiple forms of GABA receptors. Using the in vitro rabbit retina, a combination of pharmacological binding studies, functional release studies and partial purification studies were undertaken to examine the GABA receptor composition of this tissue. Three types of GABA receptors were observed: Al receptors coupled to benzodiazepine and barbiturate modulation, and A2 or uncoupled GABA-A receptors, and GABA-B receptors. These results are evaluated and discussed in light of recent findings by others concerning the number and subtypes of GABA receptors in the nervous system. ^

A review of air–ice chemical and physical interactions (AICI): liquids, quasi-liquids, and solids in snow

Snow in the environment acts as a host to rich chemistry and provides a matrix for physical exchange of contaminants within the ecosystem. The goal of this review is to summarise the current state of knowledge of physical processes and chemical reactivity in surface snow with relevance to polar regions. It focuses on a description of impurities in distinct compartments present in surface snow, such as snow crystals, grain boundaries, crystal surfaces, and liquid parts. It emphasises the microscopic description of the ice surface and its link with the environment. Distinct differences between the disordered air–ice interface, often termed quasi-liquid layer, and a liquid phase are highlighted. The reactivity in these different compartments of surface snow is discussed using many experimental studies, simulations, and selected snow models from the molecular to the macro-scale. Although new experimental techniques have extended our knowledge of the surface properties of ice and their impact on some single reactions and processes, others occurring on, at or within snow grains remain unquantified. The presence of liquid or liquid-like compartments either due to the formation of brine or disorder at surfaces of snow crystals below the freezing point may strongly modify reaction rates. Therefore, future experiments should include a detailed characterisation of the surface properties of the ice matrices. A further point that remains largely unresolved is the distribution of impurities between the different domains of the condensed phase inside the snowpack, i.e. in the bulk solid, in liquid at the surface or trapped in confined pockets within or between grains, or at the surface. While surface-sensitive laboratory techniques may in the future help to resolve this point for equilibrium conditions, additional uncertainty for the environmental snowpack may be caused by the highly dynamic nature of the snowpack due to the fast metamorphism occurring under certain environmental conditions. Due to these gaps in knowledge the first snow chemistry models have attempted to reproduce certain processes like the long-term incorporation of volatile compounds in snow and firn or the release of reactive species from the snowpack. Although so far none of the models offers a coupled approach of physical and chemical processes or a detailed representation of the different compartments, they have successfully been used to reproduce some field experiments. A fully coupled snow chemistry and physics model remains to be developed.

Variable phenotypic expressivity in inbred retinal degeneration mouse lines: A comparative study of C3H/HeOu and FVB/N rd1 mice

PURPOSE Recent advances in optogenetics and gene therapy have led to promising new treatment strategies for blindness caused by retinal photoreceptor loss. Preclinical studies often rely on the retinal degeneration 1 (rd1 or Pde6b(rd1)) retinitis pigmentosa (RP) mouse model. The rd1 founder mutation is present in more than 100 actively used mouse lines. Since secondary genetic traits are well-known to modify the phenotypic progression of photoreceptor degeneration in animal models and human patients with RP, negligence of the genetic background in the rd1 mouse model is unwarranted. Moreover, the success of various potential therapies, including optogenetic gene therapy and prosthetic implants, depends on the progress of retinal degeneration, which might differ between rd1 mice. To examine the prospect of phenotypic expressivity in the rd1 mouse model, we compared the progress of retinal degeneration in two common rd1 lines, C3H/HeOu and FVB/N. METHODS We followed retinal degeneration over 24 weeks in FVB/N, C3H/HeOu, and congenic Pde6b(+) seeing mouse lines, using a range of experimental techniques including extracellular recordings from retinal ganglion cells, PCR quantification of cone opsin and Pde6b transcripts, in vivo flash electroretinogram (ERG), and behavioral optokinetic reflex (OKR) recordings. RESULTS We demonstrated a substantial difference in the speed of retinal degeneration and accompanying loss of visual function between the two rd1 lines. Photoreceptor degeneration and loss of vision were faster with an earlier onset in the FVB/N mice compared to C3H/HeOu mice, whereas the performance of the Pde6b(+) mice did not differ significantly in any of the tests. By postnatal week 4, the FVB/N mice expressed significantly less cone opsin and Pde6b mRNA and had neither ERG nor OKR responses. At 12 weeks of age, the retinal ganglion cells of the FVB/N mice had lost all light responses. In contrast, 4-week-old C3H/HeOu mice still had ERG and OKR responses, and we still recorded light responses from C3H/HeOu retinal ganglion cells until the age of 24 weeks. These results show that genetic background plays an important role in the rd1 mouse pathology. CONCLUSIONS Analogous to human RP, the mouse genetic background strongly influences the rd1 phenotype. Thus, different rd1 mouse lines may follow different timelines of retinal degeneration, making exact knowledge of genetic background imperative in all studies that use rd1 models.

Análisis crítico de la controversia del uso de animales en las investigaciones científicas biomédicas

En los últimos años, se ha generado una enconada discusión por parte de grupos proteccionistas y entidades científicas vigentes respecto al uso de animales en el laboratorio. Si bien es cierto, que bajo la perspectiva actual la historia ha mostrado abusos y acciones denigrantes hacia los animales en la sociedad humana, el progreso de los conocimientos y el desarrollo de la bioética, ha generado actitudes más humanitarias con respecto a este tema. Los reclamos de estos grupos defensores de los animales han generado ideas distorsionadas respecto al uso de ellos en la investigación científica, en gran parte por el carácter dogmático de sus argumentos y por una visión limitada y en extremo estereotipada de la actividad científica de investigación. En la presente revisión, se consideran aspectos históricos de la relación hombre-animal; discusión del entorno y creencias de épocas remotas y su posterior evolución en el tiempo; análisis crítico de la publicación de Rusell y Burch como hito en la investigación científica humanizada a través de sus 3 R y la presentación de argumentos tan básicamente razonables que resulta hasta innecesaria cualquier justificación sobre la existencia de la actividad científica biológica en la humanidad.

Preliminary Study and Proposal for Restoring a Jesuit College at Saragossa, Spain

A historical study and a construction pathology survey were conducted prior to proposing a solution for restoring the upper windows on the south side of Old San Carlos College at Saragossa (16th-17th centuries), wich had been forteited to add a third storey to the cloister. Althought initially designed to a simple large hall format, the church is a harmonius blend of Aragonese Gothic architecture and typical Jesuit scheme, consisting in a central nave flanket by chapel-confessional and raised galleries for the community. A subsequent enlargement of the roof, wich rests on the original framing over the central nave, reduced the mechanical strength of the principal rafters on the opposite side, prompting a concomitant imbalance of forces that has affected the entire structure. In view of the foregoing, in addition to restituting the upper window, the proposal solution envisages restoring the roof over the central nave to its original design, and with the interior lighting in the church.

Potential common radiation problems for components and diagnostics in future magnetic and inertial confinement fusion devices

This work aims at identifying commonpotentialproblems that futurefusiondevices will encounter for both magnetic and inertialconfinement approaches in order to promote joint efforts and to avoid duplication of research. Firstly, a comparison of radiation environments found in both fusion reaction chambers will be presented. Then, wall materials, optical components, cables and electronics will be discussed, pointing to possible future areas of common research. Finally, a brief discussion of experimental techniques available to simulate the radiation effect on materials is included

An evolutionary algorithm for the surface structure problem

Many macroscopic properties: hardness, corrosion, catalytic activity, etc. are directly related to the surface structure, that is, to the position and chemical identity of the outermost atoms of the material. Current experimental techniques for its determination produce a “signature” from which the structure must be inferred by solving an inverse problem: a solution is proposed, its corresponding signature computed and then compared to the experiment. This is a challenging optimization problem where the search space and the number of local minima grows exponentially with the number of atoms, hence its solution cannot be achieved for arbitrarily large structures. Nowadays, it is solved by using a mixture of human knowledge and local search techniques: an expert proposes a solution that is refined using a local minimizer. If the outcome does not fit the experiment, a new solution must be proposed again. Solving a small surface can take from days to weeks of this trial and error method. Here we describe our ongoing work in its solution. We use an hybrid algorithm that mixes evolutionary techniques with trusted region methods and reuses knowledge gained during the execution to avoid repeated search of structures. Its parallelization produces good results even when not requiring the gathering of the full population, hence it can be used in loosely coupled environments such as grids. With this algorithm, the solution of test cases that previously took weeks of expert time can be automatically solved in a day or two of uniprocessor time.

Atmospheric attenuation at 100 and 300 GHz estimated with radiosonde data

The study of atmospheric propagation impairments at submillimeter and THz frequencies is becoming increasingly relevant due to the strong effects caused by the composition of the troposphere and the phenomena occurring in it. The present paper is devoted to the estimation of total attenuation at 100 GHz and 300 GHz under non-rainy scenarios. With this purpose, 4 years of meteorological data from Madrid have been collected, including radiosoundings from Madrid-Barajas Airport and co-site SYNOP observations. This volume of data has been analyzed with the aim of also introducing a detection method of rain conditions, which cannot be easily identified in radiosounding profiles. Finally, the method has been used to discard several probable events which would be responsible of scattering conditions and, hence, yearly CDFs of total attenuation have been obtained. It is expected that the statistics would be closest to the ones obtained by experimental techniques under similar atmospheric conditions.

New analysis and estimations of atmospheric attenuation at 100 GHz using meteorological data in Madrid

Atmospheric propagation at frequencies within the THz domain are deeply affected by the influence of the composition and phenomena of the troposphere. This paper is focused on the estimation of first order statistics of total attenuation under non-rainy conditions at 100 GHz. With this purpose, a yearly meteorological database from Madrid, including radiosoundings, SYNOP observations and co-site rain gauge, have been used in order to calculate attenuation due to atmospheric gases and clouds, as well as to introduce and evaluate a rain detection method. This method allows to filter out rain events and refine the statistics of total attenuation under the scenarios under study. It is expected that the behavior of the statistics would be closest to the ones obtained by experimental techniques under similar conditions.

A molecular dynamics study of swift heavy ion irradiation of amorphous silica: the role of thermal effects

Irradiation with swift heavy ions (SHI), roughly defined as those having atomic masses larger than 15 and energies exceeding 1 MeV/amu, may lead to significant modification of the irradiated material in a nanometric region around the (straight) ion trajectory (latent tracks). In the case of amorphous silica, SHI irradiation originates nano-tracks of higher density than the virgin material (densification). As a result, the refractive index is increased with respect to that of the surroundings. Moreover, track overlapping leads to continuous amorphous layers that present a significant contrast with respect to the pristine substrate. We have recently demonstrated that SHI irradiation produces a large number of point defects, easily detectable by a number of experimental techniques (work presented in the parallel conference ICDIM). The mechanisms of energy transfer from SHI to the target material have their origin in the high electronic excitation induced in the solid. A number of phenomenological approaches have been employed to describe these mechanisms: coulomb explosion, thermal spike, non-radiative exciton decay, bond weakening. However, a detailed microscopic description is missing due to the difficulty of modeling the time evolution of the electronic excitation. In this work we have employed molecular dynamics (MD) calculations to determine whether the irradiation effects are related to the thermal phenomena described by MD (in the ps domain) or to electronic phenomena (sub-ps domain), e.g., exciton localization. We have carried out simulations of up to 100 ps with large boxes (30x30x8 nm3) using a home-modified version of MDCASK that allows us to define a central hot cylinder (ion track) from which heat flows to the surrounding cold bath (unirradiated sample). We observed that once the cylinder has cooled down, the Si and O coordination numbers are 4 and 2, respectively, as in virgin silica. On the other hand, the density of the (cold) cylinder increases with respect to that of silica and, furthermore, the silica network ring size decreases. Both effects are in agreement with the observed densification. In conclusion, purely thermal effects do not explain the generation of point defects upon irradiation, but they do account for the silica densification.