Refolding of Lysozyme in Glycerol as Studied by Fast Scanning Calorimetry

The folding of lysozyme in glycerol was monitored by the fast scanning calorimetry technique. Application of a temperature–time profile with an isothermal segment for refolding allowed assessment of the state of the non-equilibrium protein ensemble and gave information on the kinetics of folding. We found that the non-equilibrium protein ensemble mainly contains a mixture of unfolded and folded protein forms and partially folded intermediates, and enthalpic barriers control the kinetics of the process. Lysozyme folding in glycerol follows the same or similar triangular mechanism described in the literature for folding in water. The unfolding enthalpy of the intermediate must be no lower than 70% of the folded form, while the activation barrier for the unfolding of the intermediate (ca. 140 kJ/mol) is about 100 kJ/mol lower than that of the folded form (ca. 240–260 kJ/mol).     

DFT Quantum-Chemical Calculation of Thermodynamic Parameters and DSC Measurement of Thermostability of Novel Benzofuroxan Derivatives Containing Triazidoisobutyl Fragments

New derivatives of benzofuroxan containing triazidoisobutyl fragments, opening the way for the creation of highly effective compositions with an increased value of energy characteristics, were synthesized for the first time. Such compounds are also an excellent platform for further modification and for the preparation of new biologically-active compounds containing tetrazole and triazole fragments. Calculations of heats of formation performed with the DFT (density functional theory) method showed that the studied compounds are high-energetic density ones, the enthalpies of formation of which are comparable to the enthalpies of formation of similar benzofuroxan derivatives and exceeds experimental enthalpy of formation of CL-14 (5,7-diamino-4,6-dinitrobenzofuroxan). The analysis of DSC indicates a sufficiently high thermal stability of the synthesized azidobenzofuroxans, which are acceptable for their use as components in the creation of highly efficient compositions with an increased value of energy characteristics.     

Chronic Immune Platelet Activation Is Followed by Platelet Refractoriness and Impaired Contractility

Autoimmune diseases, including systemic lupus erythematosus (SLE), have a high risk of thrombotic and hemorrhagic complications associated with altered platelet functionality. We studied platelets from the blood of SLE patients and their reactivity. The surface expression of phosphatidylserine, P-selectin, and active integrin αIIbβ3 were measured using flow cytometry before and after platelet stimulation. Soluble P-selectin was measured in plasma. The kinetics of platelet-driven clot contraction was studied, as well as scanning and transmission electron microscopy of unstimulated platelets. Elevated levels of membrane-associated phosphatidylserine and platelet-attached and soluble P-selectin correlated directly with the titers of IgG, anti-dsDNA-antibodies, and circulating immune complexes. Morphologically, platelets in SLE lost their resting discoid shape, formed membrane protrusions and aggregates, and had a rough plasma membrane. The signs of platelet activation were associated paradoxically with reduced reactivity to a physiological stimulus and impaired contractility that revealed platelet exhaustion and refractoriness. Platelet activation has multiple pro-coagulant effects, and the inability to fully contract (retract) blood clots can be either a hemorrhagic or pro-thrombotic mechanism related to altered clot permeability, sensitivity of clots to fibrinolysis, obstructiveness, and embologenicity. Therefore, chronic immune platelet activation followed by secondary platelet dysfunction comprise an understudied pathogenic mechanism that supports hemostatic disorders in autoimmune diseases, such as SLE.     

Gas phase reaction kinetics in boron fibre production

In the production of boron fibres using the chemical vapor deposition (CVD) technique, boron deposition and dichloroborane formation reactions occurs simultaneously. Boron deposition reaction occurs at the surface, whereas the formation of dichloroborane is the result of both gas phase and surface reactions. A continuous stirred tank reactor (CSTR) type of reactor was designed to investigate the reaction kinetics and kinetic parameters in the gas phase reactions of boron trichloride and hydrogen. It was concluded that reaction rate of the product increased with an increase in the inlet concentration of both reactants (BCl₃ and H₂) and with an increase in the reactor temperature. While reaction order with respect to BCl₃ was almost constant at about 0.5 at each temperature, reaction order with respect to hydrogen increased significantly at temperatures lower than 350°C. A general rate expression was derived for BHCl₂ formation from BCl₃ and hydrogen. © 2011 American Institute of Chemical Engineers AIChE J, 2012     

Effects of incident illumination on in-line phase-contrast imaging

Effects of incident illumination on phase-contrast images obtained by means of free-space propagation are investigated under the "transport-of-intensity" approximation. Analytical expressions for image intensity distribution are derived in the cases of coherent quasi-plane and quasi-spherical incident waves, as well as for spatially incoherent and quasi-homogeneous sources and some other types of sources. Practical methods for measuring the relevant parameters of the incident radiation are discussed together with formulas allowing one to calculate the effect of these parameters on the image intensity distribution. The results are expected to be useful in quantitative in-line imaging, phase retrieval, and tomography with polychromatic and spatially partially coherent radiation. As an application we present a method for simultaneous "automatic" phase retrieval and spatial deconvolution in in-line imaging of homogeneous objects using extended polychromatic x-ray sources.     

Bilateral quadriceps and triceps tendon rupture in a hemodialysis patient

This paper presented a 58‐year‐old hemodialysis patient who had bilateral quadriceps and triceps tendon rupture, whereby the role of rehabilitation in functional parameters has been highlighted.     

Lignin‐derived heteroatom‐doped porous carbons for supercapacitor and CO2 capture applications

The present study reports the economic and sustainable syntheses of functional porous carbons for supercapacitor and CO₂ capture applications. Lignin, a byproduct of pulp and paper industry, was successfully converted into a series of heteroatom‐doped porous carbons (LHPCs) through a hydrothermal carbonization followed by a chemical activating treatment. The prepared carbons include in the range of 2.5 to 5.6 wt% nitrogen and 54 wt% oxygen in its structure. All the prepared carbons exhibit micro‐ and mesoporous structures with a high surface area in the range of 1788 to 2957 m² g^?1. As‐prepared LHPCs as an active electrode material and CO₂ adsorbents were investigated for supercapacitor and CO₂ capture applications. Lignin‐derived heteroatom‐doped porous carbon 850 shows an outstanding gravimetric specific capacitance of 372 F g^?1 and excellent cyclic stability over 30,000 cycles in 1 M KOH. Lignin‐derived heteroatom‐doped porous carbon 700 displays a remarkable CO₂ capture capacity of up to 4.8 mmol g^?1 (1 bar and 298 K). This study illustrates the effective transformation of a sustainable waste product into a highly functional carbon material for energy storage and CO₂ separation applications.     

Recent progress in CFD for naval architecture and ocean engineering

An overview is provided of CFDShip-Iowa modeling, numerical methods and high performance computing(HPC), including both current V4.5 and V5.5 and next generation V6. Examples for naval architecture highlight capability and needs. High fidelity V6 simulations for ocean engineering and fundamental physics describe increased resolution for analysis of physics of fluids. Uncertainty quantification research is overviewed as the first step towards development stochastic optimization.     

Autozoner: an algorithm for automatic thermal zoning of buildings with unknown interior space definitions

In this paper, we present a general algorithm to automatically convert arbitrary building massing models into multi-zone building energy models (BEM). The algorithm follows current guidelines for thermal zone discretization of BEMs when actual interior space boundaries are yet undefined. Envisioned applications are for rapid model generation during schematic building design as well as for urban massing studies. We present an argument that current recommendations for separating core from perimeter zones effectively follow a straight-skeleton subdivision. Following a step-by-step explanation of the procedure, a number of example building shapes of varying complexity are shown to demonstrate the algorithm's robustness and suitability for automated multi-zone BEM generation. Going forward, it is recommended that the algorithm is adopted by software developers to ensure more consistent thermal model production within the building simulation community.     

Synthesis of TPA impregnated SBA‐15 catalysts and their performance in polyethylene degradation reaction

Tungstophosphoric acid (TPA)‐containing mesoporous santa barbara amorphous (SBA)‐15 materials were synthesized by impregnation of TPA into hydrothermally synthesized SBA‐15. TPA was incorporated to the porous framework of silica with different W/Si ratios, using TPA hydrate as the acid source. The synthesized materials had a surface area range of 212–825 m² g^?1, depending on the TPA loading and exhibited Type IV adsorption–desorption isotherms. Energy dispersive spectrometry and X‐ray photoelectron spectroscopy (XPS) analyses showed that TPA was successfully penetrated into mesopores of the SBA‐15 material. Diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) analysis of the pyridine adsorbed synthesized materials revealed the existence of Lewis and Brønsted acid sites in the synthesized materials. Their performances were tested in the degradation of polyethylene by thermogravimetric analysis. An increase in TPA content significantly lowered the degradation temperature and activation energy of the polyethylene degradation reaction. In the presence of TPA‐incorporated SBA‐15 catalyst, activation energy was reduced to approximately half‐value of the value found in the absence of the catalyst. © 2011 American Institute of Chemical Engineers AIChE J, 58: 2466–2472, 2012