The structural stability of welds in columbium alloys. Technical documentary report no. ML-TDR-64-210.

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A Harrod modell strukturális stabilitása (Structural stability of the Harrod model)

In this study it is shown that the nontrivial hyperbolic fixed point of a nonlinear dynamical system, which is formulated by means of the adaptive expectations, corresponds to the unstable equilibrium of Harrod. We prove that this nonlinear dynamical (in the sense of Harrod) model is structurally stable under suitable economic conditions. In the case of structural stability, small changes of the functions (C1-perturbations of the vector field) describing the expected and the true time variation of the capital coefficients do not influence the qualitative properties of the endogenous variables, that is, although the trajectories may slightly change, their structure is the same as that of the unperturbed one, and therefore these models are suitable for long-time predictions. In this situation the critique of Lucas or Engel is not valid. There is no topological conjugacy between the perturbed and unperturbed models; the change of the growth rate between two levels may require different times for the perturbed and unperturbed models.

Synthesis and structural stability of metal-organic frameworks

Metal-organic frameworks (MOFs) have attracted significant attention during the past decade due to their high porosity, tunable structures, and controllable surface functionalities. Therefore many applications have been proposed for MOFs. All of them however are still in their infancy stage and have not yet been brought into the market place. In this thesis, the background of the MOF area is first briefly introduced. The main components and the motifs of designing MOFs are summarized, followed by their synthesis and postsynthetic modification methods. Several promising application areas of MOFs including gas storage and separation, catalysis and sensing are reviewed. The current status of commercialization of MOFs as new chemical products is also summarized. Examples of the design and synthesis of two new MOF structures Eu(4,4′,4′′,4′′′-(porphine-5,10,15,20-tetrayl)tetrakis(benzoic acid))·2H2O∙xDMF and Zn4O(azobenzene-4,4’-dicarboxylic acid)3∙xNMP are described. The first one contains free-base porphyrin centers and the second one has azobenzene components. Although the structures were synthesized as designed, unfortunately they did not possess the expected properties. The research idea to use MOFs as template materials to synthesize porous polymers is introduced. Several methods are discussed to grow PMMA into IRMOF-1 (Zn4O(benzene-1,4-dicarboxylate)3, IR stands for isoreticular) structure. High concentration of the monomers resulted in PMMA shell after MOF digestion while with low concentration of monomers no PMMA was left after digestion due to the small iii molecular weight. During the study of this chapter, Kitagawa and co-workers published several papers on the same topic, so this part of the research was terminated thereafter. Many MOFs are reported to be unstable in air due to the water molecules in air which greatly limited their applications. By incorporating a number of water repelling functional groups such as trifluoromethoxy group and methyl groups in the frameworks, the water stability of MOFs are shown to be significantly enhanced. Several MOFs inculding Banasorb-22 (Zn4O(2-trifluoromethoxybenzene-1,4-dicarboxylate)3), Banasorb-24 (Zn4O(2, 5-dimethylbenzene-1,4-dicarboxylate)3) and Banasorb-30 (Zn4O(2-methylbenzene-1,4-dicarboxylate)3) were synthesized and proved to have isostructures with IRMOF-1. Banasorb-22 was stable in boiling water steam for one week and Banasorb-30’s shelf life was over 10 months under ambient condition. For comparison, IRMOF-1’s structure collapses in air after a few hours to several days. Although MOF is a very popular research area nowadays, only a few studies have been reported on the mechanical properties of MOFs. Many of MOF’s applications involve high pressure conditions, so it is important to understand the behavior of MOFs under elivated pressures. The mechanical properties of IRMOF-1 and a new MOF structure Eu2(C12N2O4H6)3(DEF)0.87(H2O)2.13 were studied using diamond anvil cells at Advanced Photon Source. IRMOF-1 experienced an irriversible phase transtion to a nonporous phase followed by amorphization under high pressure. Eu2(C12N2O4H6)3(DEF)0.87(H2O)2.13 showed reversible compression under pressure up to 9.08GPa.

Effects of synthetic conditions on the structural, stability and ion conducting properties of Li0.30(La0.50Ln0.50)0.567TiO3 (Ln= La, Pr, Nd) solid electrolytes for rechargeable lithium batteries

The structure, thermal stability, morphology and ion conductivity of titanium perovskites with the general formula Li3xLn2/3−xTiO3 (Ln = rare earth element; 3x= 0.30) are studied in the context of their possible use as solid electrolyte materials for lithium ion batteries. Materials are prepared by a glycine-nitrate method using different sintering treatments, with a cation-disorder-induced structural transition from tetragonal to cubic symmetry, detected as quenching temperature increases. SEM images show that the average grain size increases with increasing sintering temperature and time. Slightly higher bulk conductivity values have been observed for quenched samples sintered at high temperature. Bulk conductivity decreases with the lanthanide ion size. A slight conductivity enhancement, always limited by grain boundaries, is observed for longer sintering times. TDX measurements of the electrolyte/cathode mixtures also show a good stability of the electrolytes in the temperature range of 30-1100ºC.

F-actin crosslinker : a key player for the mechanical stability of filopodial protrusion

Filopodial protrusion initiates cell migration, which decides the fate of cells in biological environments. In order to understand the structural stability of ultra-slender filopodial protrusion, we have developed an explicit modeling strategy that can study both static and dynamic characteristics of microfilament bundles. Our study reveals that the stability of filopodial protrusions is dependent on the density of F-actin crosslinkers. This cross-linkage strategy is a requirement for the optimization of cell structures, resulting in the provision and maintenance of adequate bending stiffness and buckling resistance while mediating the vibration. This cross-linkage strategy explains the mechanical stability of filopodial protrusion and helps understand the mechanisms of mechanically induced cellular activities.

Fine tuning of elasticity via crosslinking collagen-based materials to mediate mechanotransduction and stability using corona treatment

The common goal of tissue engineering is to develop substitutes that can closely mimic the structure of extracellular matrix (ECM). However, similarly important is the intensive material properties which have often been overlooked, in particular, for soft tissues that are not to bear load assumingly. The mechanostructural properties determine not only the structural stability of biomaterials but also their physiological functionality by directing cellular activity and regulating cell fate decision. The aim here is to emphasize that cells could sense intensive material properties like elasticity and reside, proliferate, migrate and differentiate accordinglyno matter if the construct is from a natural source like cartilage, skin etc. or of synthetic one. Meanwhile, the very objective of this work is to provide a tunable scheme for manipulating the elasticity of collagen-based constructs to be used to demonstrate how to engineer cell behavior and regulate mechanotransduction. Articular cartilage was chosen as it represents one of the most complex hierarchical arrangements of collagen meshwork in both connective tissues and ECM-like biomaterials. Corona discharge treatment was used to produce constructs with varying density of crosslinked collagen and stiffness accordingly. The results demonstrated that elastic modulus increased up to 33% for samples treated up to one minute as crosslink density was found to increase with exposure time. According to the thermal analysis, longer exposure to corona increased crosslink density as the denaturation enthalpy increased. However the spectroscopy results suggested that despite the stabilization of the collagen structure the integrity of the triple helical structure remained intact. The in vitro superficial culture of heterologous chondrocytes also determined that the corona treatment can modulate migration with increased focal adhesion of cells due to enhanced stiffness, without cytotoxicity effects, and providing the basis for reinforcing three-dimensional collagen-based biomaterials in order to direct cell function and mediate mechanotransduction.

Structural, electronic, and optical properties of wurtzite and rocksalt InN under pressure

Structural stability, electronic, and optical properties of InN under high pressure are studied using the first-principles calculations. The lattice constants and electronic band structure are found consistent with the available experimental and theoretical values. The pressure of the wurtzite-to-rocksalt structural transition is 13.4 GPa, which is in an excellent agreement with the most recent experimental values. The optical characteristics reproduce the experimental data thus justifying the feasibility of our theoretical predictions of the optical properties of InN at high pressures.

Zr4+ doping in Li4Ti5O12 anode for lithium-ion batteries: Open Li+ diffusion paths through structural imperfection

One-dimensional nanomaterials have short Li+ diffusion paths and promising structural stability, which results in a long cycle life during Li+ insertion and extraction processes in lithium rechargeable batteries. In this study, we fabricated one-dimensional spinel Li 4Ti5O12 (LTO) nanofibers using an electrospinning technique and studied the Zr4+ doping effect on the lattice, electronic structure, and resultant electrochemical properties of Li-ion batteries (LIBs). Accommodating a small fraction of Zr4+ ions in the Ti4+ sites of the LTO structure gave rise to enhanced LIB performance, which was due to structural distortion through an increase in the average lattice constant and thereby enlarged Li+ diffusion paths rather than changes to the electronic structure. Insulating ZrO2 nanoparticles present between the LTO grains due to the low Zr4+ solubility had a negative effect on the Li+ extraction capacity, however. These results could provide key design elements for LTO anodes based on atomic level insights that can pave the way to an optimal protocol to achieve particular functionalities. Distorted lattice: Zr4+ is doped into a 1 D spinel Li4Ti5O12 (LTO) nanostructure and the resulting electrochemical properties are explored through a combined theoretical and experimental investigation. The improved electrochemical performance resulting from incorporation of Zr4+ in the LTO is due to lattice distortion and, thereby, enlarged Li+ diffusion paths rather than to a change in the electronic structure.

Pressure induced structural phase transformation in TiN: a first-principles study

Titanium nitride (TiN), which is widely used for hard coatings, reportedly undergoes a pressure-induced structural phase transformation, from a NaCl to a CsCl structure, at similar to 7 GPa. In this paper, we use first-principles calculations based on density functional theory with a generalized gradient approximation of the exchange correlation energy to determine the structural stability of this transformation. Our results show that the stress required for this structural transformation is substantially lower (by more than an order of magnitude) when it is deviatoric in nature vis-a-vis that under hydrostatic pressure. Local stability of the structure is assessed with phonon dispersion determined at different pressures, and we find that CsCl structure of TiN is expected to distort after the transformation. From the electronic structure calculations, we estimate the electrical conductivity of TiN in the CsCl structure to be about 5 times of that in NaCl structure, which should be observable experimentally. (C) 2013 American Institute of Physics. http://dx.doi.org/10.1063/1.4798591]

Structural Integrity of the Greek Key Motif in beta gamma-Crystallins Is Vital for Central Eye Lens Transparency

Background: We highlight an unrecognized physiological role for the Greek key motif, an evolutionarily conserved super-secondary structural topology of the beta gamma-crystallins. These proteins constitute the bulk of the human eye lens, packed at very high concentrations in a compact, globular, short-range order, generating transparency. Congenital cataract (affecting 400,000 newborns yearly worldwide), associated with 54 mutations in beta gamma-crystallins, occurs in two major phenotypes nuclear cataract, which blocks the central visual axis, hampering the development of the growing eye and demanding earliest intervention, and the milder peripheral progressive cataract where surgery can wait. In order to understand this phenotypic dichotomy at the molecular level, we have studied the structural and aggregation features of representative mutations. Methods: Wild type and several representative mutant proteins were cloned, expressed and purified and their secondary and tertiary structural details, as well as structural stability, were compared in solution, using spectroscopy. Their tendencies to aggregate in vitro and in cellulo were also compared. In addition, we analyzed their structural differences by molecular modeling in silico. Results: Based on their properties, mutants are seen to fall into two classes. Mutants A36P, L45PL54P, R140X, and G165fs display lowered solubility and structural stability, expose several buried residues to the surface, aggregate in vitro and in cellulo, and disturb/distort the Greek key motif. And they are associated with nuclear cataract. In contrast, mutants P24T and R77S, associated with peripheral cataract, behave quite similar to the wild type molecule, and do not affect the Greek key topology. Conclusion: When a mutation distorts even one of the four Greek key motifs, the protein readily self-aggregates and precipitates, consistent with the phenotype of nuclear cataract, while mutations not affecting the motif display `native state aggregation', leading to peripheral cataract, thus offering a protein structural rationale for the cataract phenotypic dichotomy ``distort motif, lose central vision''.

Gas source molecular beam epitaxy and thermal stability of Si1-xGex/Si superlattice materials

Gas source molecular beam epitaxy has been used to grow Si1-xGex alloys and Si1-xGex/Si multi-quantum wells (MQWs) on (100) Si substrates with Si2H6 and GeH4 as sources. Heterostructures and MQWs with mirror-like surface morphology, good crystalline qualify, and abrupt interfaces have been studied by a variety of in situ and ex situ techniques. The structural stability and strain relaxation in Si1-xGex/Si heterostructures have been investigated, and compared to that in the As ion-implanted Si1-xGex epilayers. The results show that the strain relaxation mechanism of the non-implanted Si1-xGex epilayers is different from that of the As ion-implanted Si1-xGex epilayers.

Gas source molecular beam epitaxy and thermal stability of Si1-xGex/Si superlattice materials

Gas source molecular beam epitaxy has been used to grow Si1-xGex alloys and Si1-xGex/Si multi-quantum wells (MQWs) on (100) Si substrates with Si2H6 and GeH4 as sources. Heterostructures and MQWs with mirror-like surface morphology, good crystalline qualify, and abrupt interfaces have been studied by a variety of in situ and ex situ techniques. The structural stability and strain relaxation in Si1-xGex/Si heterostructures have been investigated, and compared to that in the As ion-implanted Si1-xGex epilayers. The results show that the strain relaxation mechanism of the non-implanted Si1-xGex epilayers is different from that of the As ion-implanted Si1-xGex epilayers.

Effects of reinforcement filler and temperature on the stability of beta-crystal in glass bead filled polypropylene

The effects of crystallization temperature (T,), glass bead content and its size on the, formation of beta-crystal and structural stability of originally formed beta-crystal in glass bead filled polypropylene (PP) were examined. The differential scanning calorimetry (DSC) measurements indicated that the amount of beta-phase in PP crystals was a function of the crystallization temperature and glass bead content. For a constant crystallization temperature, it was observed that the amount of beta-crystal initially increased with increase in glass bead content up to 30 wt.%, and then decreased slightly with further increase in the filler content. From the DSC data, a disorder parameter (S) was derived to define the structural stability of originally formed beta-crystals. The structural stability of originally formed beta-crystals was enhanced with increase in either the crystallization temperature or the glass bead content. Also, the influence of glass bead size (4-66 mu m) on the formation and stability of beta-crystals in PP/glass bead blends was studied. Large glass bead particles suppressed the formation and decreased the stability of beta-crystals.