Two-center overlap integrals,three dimensional adaptive integration,and prolate ellipsoidal coordinates

Numerical, adaptive algorithm evaluating the overlap integrals between the Numerical Type Orbitals (NTO) is presented. The described algorithm exploits the properties of the prolate ellipsoidal coordinates, which are the natural choice for two-center overlap integrals. The algorithm is designed for numerical atomic orbitals with the finite support. Since the cusp singularity of the atomic orbitals vanish in the prolate ellipsoidal coordinate system, the adaptive integration algorithm in generates small number of subdivisions. The efficiency and reliability of the algorithm is demonstrated for the overlap integrals evaluated for the selected pairs of Slater Type Orbitals (STO).     

Solubilization of hydrophobic guest molecules in the monoolein discontinuous QL cubic mesophase and its soft nanoparticles

Hydrophobic bioactive guest molecules were solubilized in the discontinuous cubic mesophase (QL) of monoolein. Their effects on the mesophase structure and thermal behavior, and on the formation of soft nanoparticles upon dispersion of the bulk mesophase were studied. Four additives were analyzed. They were classified into two types based on their presumed location within the lipid bilayer and their influence on the phase behavior and structure. Differential scanning calorimetry (DSC), small-angle X-ray scattering (SAXS), polarized light microscopy, cryogenic-transmission electron microscopy (cryo-TEM), and dynamic light scattering (DLS) were used for the analysis. We found that carbamazepine and cholesterol (type I molecules) likely localize in the hydrophobic domains, but close to the hydrophobic-hydrophilic region. They induce strong perturbation to the mesophase packing by influencing both the order of the lipid acyl chains and interactions between lipid headgroups. This results in significant reduction of the phase transition enthalpy, and phase separation into lamellar and cubic mesophases above the maximum loading capacity. The inclusion of type I molecules in the mesophase also prevents the formation of soft nanoparticles with long-range internal order upon dispersion. In their presence, only vesicles or sponge-like nanoparticles form. Phytosterols and coenzyme Q10 (type II molecules) present only moderate effects. These molecules reside in the hydrophobic domains, where they cannot alter the lipid curvature or transform the QL mesophase into another phase. Therefore, above maximum loading, excess solubilizate precipitates in crystal forms. Moreover, when type II-loaded QL is dispersed, nanoparticles with long-range order and cubic symmetry (i.e., cubosomes) do form. A model for the growth of the ordered nanoparticles was developed from a series of intermediate structures identified by cryo-TEM. It proposes the development of the internal structure by fusion events between bilayer segments.     

Release of electrolytes from W/O/W double emulsions stabilized by a soluble complex of modified pectin and whey protein isolate

W/O/W double emulsions (DEs) stabilized by charged soluble complexes of whey protein isolate (WPI) and modified pectins were investigated in relation to their stability and the release of two types of electrolytes, NaCl and sodium ascorbate.WPI alone cannot properly stabilize the DEs. The droplet size is relatively large (100 μm) and increases with time. However, addition of modified pectin to form a soluble complex with WPI significantly improved the stability.DEs prepared with two types of oils (medium chain triglycerides (MCT) and R(+)-limonene) were studied by measuring droplet size, creaming, viscosity, and electrolyte release. Irrespective of their very different oil phase nature, both emulsions were stable against coalescence, but R(+)-limonene formed smaller droplets (25 μm) than MCT (35 μm). The electrolyte release rate was significantly higher from the R(+)-limonene that formed DEs with much lower viscosity. R(+)-limonene-DE released 75% of the NaCl after 28 days, while MCT-DE released only 50%. NaCl was released more slowly than sodium ascorbate.Apparently, the release mechanism from R(+)-limonene-DE was found to be “thinning the outer interface and release of the entire inner droplets” while it seems that the release from MCT-DE was slower and “diffusion controlled”.DEs stabilized by WPI/C63 released 12% of the sodium ascorbate after 1 day in milk and remained stable for at least 8 days. However, DEs stabilized with only WPI released about 50% of the sodium ascorbate after 1 day, and phase separated after 8 days.     

Spectral Prediction for Specification-Based Loopback Test of Embedded Mixed-Signal Circuits

A traditional specification-based core-level test method is no longer attractive in testing deeply embedded analog and mixed-signal circuits due to limited accessibility and resource issues. In order to overcome such difficulties, loopback testing has been considered as a promising solution when circuits include data conversion units; however its widespread adoption has been hindered due to fault masking, which may cause serious yield loss and test escape. The combination of seriously degraded components in a signal path and overqualified components in another signal path, may result in the overall performance of the loopback path being completely fault-free. This paper presents an efficient loopback test methodology which provides test accuracy equivalent to a traditional specification-based test. In our approach, a traditional loopback scheme is re-configured with an analog filter and an adder implemented on a Device Interface Board (DIB), and a multiple tone input is applied to the DUTs. The outcome of the proposed test is a set of performance parameters, allowing the evaluation of DUTs with respect to its specification, and efficient guidance of a self-repair mechanism. The mathematical analysis for the fault masking problem, based on linearity and noise parameters, is provided. In addition, various design parameters which may impact the accuracy of the proposed method are investigated. Both simulation and hardware measurements are presented to validate the proposed technique.     

Refraction losses in terahertz computed tomography

Terahertz pulsed imaging has been used to perform computed tomography of three-dimensional objects inducing high refraction losses. We were able to obtain cross-sectional images of the targets by using a computed tomographic analysis of the terahertz signal based on a multi-peak averaging procedure. Some examples are presented of objects with complex shape such as a Teflon cylinder and a dried chicken bone.     

Thermodynamic performance of automobile air conditioners working with R430A as a drop-in substitute to R134a

The refrigerant R134a is to be phasing out soon in automobile air conditioning applications due to its high global warming potential of 1430. Hence, it is essential to identify a sustainable alternative refrigerant to phase out R134a in automobile air conditioners. This paper presents the experimental thermodynamic performance of R430A (composed of R152a and R600a, in the ratio of 76:24, by mass) as a drop-in substitute to replace R134a in automobile air conditioners. The experiments were carried out in an automobile air conditioner test setup equipped with a variable frequency drive electrical motor. During experimentation, the ambient temperature and ambient relative humidity were maintained at 35?±?1 °C and 65?±?5%, respectively. The compressor speed was varied in the range between 1000 and 3000 rpm. The results showed that the coefficient of performance of an automobile air conditioner working with R430A was found to be 12–20% higher with 6–11% reduced compressor power consumption when compared to R134a. The R430A has 2–6 °C higher compressor discharge temperature when compared to R134a. The physical stability of the lubricant used in the compressor was retained while operating with R430A. The maximum exergy destruction occurs in the compressor (0.28 kW for R134a and 0.24 kW for R430A) followed by evaporator (0.16 kW for R134a and 0.14 kW for R430A), condenser (0.14 for R134a and 0.12 kW for R430A) and expansion valve (0.043 kW for R134a and 0.039 kW for R430A) at a compressor speed of 1000?±?10 rpm. The exergy destruction of the system operating with R430A was found to be 12–28% lower when compared to R134a systems due to its favorable thermo-physical properties. The total equivalent warming impact of R430A was found to be lower when compared to R134a by about 47.3%, 35% and 32.4% for LPG, petrol and diesel vehicles, respectively. The results confirmed that R430A is a good drop-in substitute to replace R134a in existing automobile air conditioning systems.

     

Role of diet and trace elements in lithogenesis of renal calculi

Twenty eight stones were characterized for chemical composition and structure. The concentrations of trace elements were determined using INAA while EDXRF was used for determining the calcium contents of the stones. Twenty stones were found to be mainly composed of calcium, six were mixed type and the remaining two were of uric acid type. The concentrations of trace elements namely Zn, Sr, Fe and Cr were lower in uric acid stones as compared to calcium based stones. Diet analysis of 310 patients who were treated for renal stones showed a diet rich in calcium and oxalate and decreased water consumption.

     

Unexpected Molecular Structure of a Putative Rhenium-Dioxo-Benzocarbaporphyrin Complex. Implications for the Highest Transition Metal Valence in a Porphyrin-Type Ligand Environment

A combination of quantum chemical calculations and synthetic studies was used to address the possibility of very high (>6) valence states of transition metals in porphyrin-type complexes. With corrole as a supporting ligand, DFT calculations ruled out Re(VII) and Ir(VII) dioxo complexes as stable species. Attempted rhenium insertion into benzocarbaporphyrin (BCP) ligands on the other hand led to two products with different stoichiometries – Re[BCP]O and Re[BCP]O₂. To our surprise, single-crystal structure determination of one of the complexes of the latter type indicated an Re^VO center with a second oxygen bridging the Re−C bond. In other words, although the monooxo complexes Re[BCP]O are oxophilic, the BCP ligand cannot sustain a trans-Re^VII(O)₂ center. The search for metal valence states >6 in porphyrin-type ligand environments must therefore continue.