2 resultados para Stabilization techniques

em Massachusetts Institute of Technology


Relevância:

30.00% 30.00%

Publicador:

Resumo:

In this work we have made significant contributions in three different areas of interest: therapeutic protein stabilization, thermodynamics of natural gas clathrate-hydrates, and zeolite catalysis. In all three fields, using our various computational techniques, we have been able to elucidate phenomena that are difficult or impossible to explain experimentally. More specifically, in mixed solvent systems for proteins we developed a statistical-mechanical method to model the thermodynamic effects of additives in molecular-level detail. It was the first method demonstrated to have truly predictive (no adjustable parameters) capability for real protein systems. We also describe a novel mechanism that slows protein association reactions, called the “gap effect.” We developed a comprehensive picture of methioine oxidation by hydrogen peroxide that allows for accurate prediction of protein oxidation and provides a rationale for developing strategies to control oxidation. The method of solvent accessible area (SAA) was shown not to correlate well with oxidation rates. A new property, averaged two-shell water coordination number (2SWCN) was identified and shown to correlate well with oxidation rates. Reference parameters for the van der Waals Platteeuw model of clathrate-hydrates were found for structure I and structure II. These reference parameters are independent of the potential form (unlike the commonly used parameters) and have been validated by calculating phase behavior and structural transitions for mixed hydrate systems. These calculations are validated with experimental data for both structures and for systems that undergo transitions from one structure to another. This is the first method of calculating hydrate thermodynamics to demonstrate predictive capability for phase equilibria, structural changes, and occupancy in pure and mixed hydrate systems. We have computed a new mechanism for the methanol coupling reaction to form ethanol and water in the zeolite chabazite. The mechanism at 400°C proceeds via stable intermediates of water, methane, and protonated formaldehyde.

Relevância:

20.00% 20.00%

Publicador:

Resumo:

This report explores the relation between image intensity and object shape. It is shown that image intensity is related to surface orientation and that a variation in image intensity is related to surface curvature. Computational methods are developed which use the measured intensity variation across surfaces of smooth objects to determine surface orientation. In general, surface orientation is not determined locally by the intensity value recorded at each image point. Tools are needed to explore the problem of determining surface orientation from image intensity. The notion of gradient space , popularized by Huffman and Mackworth, is used to represent surface orientation. The notion of a reflectance map, originated by Horn, is used to represent the relation between surface orientation image intensity. The image Hessian is defined and used to represent surface curvature. Properties of surface curvature are expressed as constraints on possible surface orientations corresponding to a given image point. Methods are presented which embed assumptions about surface curvature in algorithms for determining surface orientation from the intensities recorded in a single view. If additional images of the same object are obtained by varying the direction of incident illumination, then surface orientation is determined locally by the intensity values recorded at each image point. This fact is exploited in a new technique called photometric stereo. The visual inspection of surface defects in metal castings is considered. Two casting applications are discussed. The first is the precision investment casting of turbine blades and vanes for aircraft jet engines. In this application, grain size is an important process variable. The existing industry standard for estimating the average grain size of metals is implemented and demonstrated on a sample turbine vane. Grain size can be computed form the measurements obtained in an image, once the foreshortening effects of surface curvature are accounted for. The second is the green sand mold casting of shuttle eyes for textile looms. Here, physical constraints inherent to the casting process translate into these constraints, it is necessary to interpret features of intensity as features of object shape. Both applications demonstrate that successful visual inspection requires the ability to interpret observed changes in intensity in the context of surface topography. The theoretical tools developed in this report provide a framework for this interpretation.