3 resultados para STRUCTURE-BASED DRUG DESIGN

em Digital Commons - Michigan Tech


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Liquid films, evaporating or non-evaporating, are ubiquitous in nature and technology. The dynamics of evaporating liquid films is a study applicable in several industries such as water recovery, heat exchangers, crystal growth, drug design etc. The theory describing the dynamics of liquid films crosses several fields such as engineering, mathematics, material science, biophysics and volcanology to name a few. Interfacial instabilities typically manifest by the undulation of an interface from a presumed flat state or by the onset of a secondary flow state from a primary quiescent state or both. To study the instabilities affecting liquid films, an evaporating/non-evaporating Newtonian liquid film is subject to a perturbation. Numerical analysis is conducted on configurations of such liquid films being heated on solid surfaces in order to examine the various stabilizing and destabilizing mechanisms that can cause the formation of different convective structures. These convective structures have implications towards heat transfer that occurs via this process. Certain aspects of this research topic have not received attention, as will be obvious from the literature review. Static, horizontal liquid films on solid surfaces are examined for their resistance to long wave type instabilities via linear stability analysis, method of normal modes and finite difference methods. The spatiotemporal evolution equation, available in literature, describing the time evolution of a liquid film heated on a solid surface, is utilized to analyze various stabilizing/destabilizing mechanisms affecting evaporating and non-evaporating liquid films. The impact of these mechanisms on the film stability and structure for both buoyant and non-buoyant films will be examined by the variation of mechanical and thermal boundary conditions. Films evaporating in zero gravity are studied using the evolution equation. It is found that films that are stable to long wave type instabilities in terrestrial gravity are prone to destabilization via long wave instabilities in zero gravity.

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In recent years there has been a tremendous amount of research in the area of nanotechnology. History tells us that the commercialization of technologies will always be accompanied by both positive and negative effects for society and the environment. Products containing nanomaterials are already available in the market, and yet there is still not much information regarding the potential negative effects that these products may cause. The work presented in this dissertation describes a holistic approach to address different dimensions of nanotechnology sustainability. Life cycle analysis (LCA) was used to study the potential usage of polyethylene filled with nanomaterials to manufacture automobile body panels. Results showed that the nanocomposite does not provide an environmental benefit over traditional steel panels. A new methodology based on design of experiments (DOE) techniques, coupled with LCA, was implemented to investigate the impact of inventory uncertainties. Results showed that data variability does not have a significant effect on the prediction of the environmental impacts. Material profiles for input materials did have a highly significant effect on the overall impact. Energy consumption and material characterization were identified as two mainstreams where additional research is needed in order to predict the overall impact of nanomaterials more effectively. A study was undertaken to gain insights into the behavior of small particles in contact with a surface exposed to air flow to determine particle lift-off from the surface. A mapping strategy was implemented that allows for the identification of conditions for particle liftoff based on particle size and separation distance from the wall. Main results showed that particles smaller than 0:1mm will not become airborne under shear flow unless the separation distance is greater than 15 nm. Results may be used to minimize exposure to airborne materials. Societal implications that may occur in the workplace were researched. This research task explored different topics including health, ethics, and worker perception with the aim of identifying the base knowledge available in the literature. Recommendations are given for different scenarios to describe how workers and employers could minimize the unwanted effects of nanotechnology production.

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In my Ph.D research, a wet chemistry-based organic solution phase reduction method was developed, and was successfully applied in the preparation of a series of advanced electro-catalysts, including 0-dimensional (0-D) Pt, Pd, Au, and Pd-Ni nanoparticles (NPs), 1-D Pt-Fe nanowires (NWs) and 2-D Pd-Fe nanoleaves (NLs), with controlled size, shape, and morphology. These nanostructured catalysts have demonstrated unique electro-catalytic functions towards electricity production and biorenewable alcohol conversion. The molecular oxygen reduction reaction (ORR) is a long-standing scientific issue for fuel cells due to its sluggish kinetics and the poor catalyst durability. The activity and durability of an electro-catalyst is strongly related with its composition and structure. Based on this point, Pt-Fe NWs with a diameter of 2 - 3 nm were accurately prepared. They have demonstrated a high durability in sulfuric acid due to its 1-D structure, as well as a high ORR activity attributed to its tuned electronic structure. By substituting Pt with Pd using a similar synthesis route, Pd-Fe NLs were prepared and demonstrated a higher ORR activity than Pt and Pd NPs catalysts in the alkaline electrolyte. Recently, biomass-derived alcohols have attracted enormous attention as promising fuels (to replace H2) for low-temperature fuel cells. From this point of view, Pd-Ni NPs were prepared and demonstrated a high electro-catalytic activity towards ethanol oxidation. Comparing to ethanol, the biodiesel waste glycerol is more promising due to its low price and high reactivity. Glycerol (and crude glycerol) was successfully applied as the fuel in an Au-anode anion-exchange membrane fuel cell (AEMFC). By replacing Au with a more active Pt catalyst, simultaneous generation of both high power-density electricity and value-added chemicals (glycerate, tartronate, and mesoxalate) from glycerol was achieved in an AEMFC. To investigate the production of valuable chemicals from glycerol electro-oxidation, two anion-exchange membrane electro-catalytic reactors were designed. The research shows that the electro-oxidation product distribution is strongly dependent on the anode applied potential. Reaction pathways for the electro-oxidation of glycerol on Au/C catalyst have been elucidated: continuous oxidation of OH groups (to produce tartronate and mesoxalate) is predominant at lower potentials, while C-C cleavage (to produce glycolate) is the dominant reaction path at higher potentials.