In Silico Investigation of Potential Applications of Gamma Carbonic Anhydrases as Catalysts of CO2 Biomineralization Processes: A Visit to the Thermophilic Bacteria Persephonella hydrogeniphila,Persephonella marina,Thermosulfidibacter takaii,and Thermus thermophilus

Carbonic anhydrases (CAs) have been identified as ideal catalysts for CO₂ sequestration. Here, we report the sequence and structural analyses as well as the molecular dynamics (MD) simulations of four γ-CAs from thermophilic bacteria. Three of these, Persephonella marina, Persephonella hydrogeniphila, and Thermosulfidibacter takaii originate from hydrothermal vents and one, Thermus thermophilus HB8, from hot springs. Protein sequences were retrieved and aligned with previously characterized γ-CAs, revealing differences in the catalytic pocket residues. Further analysis of the structures following homology modeling revealed a hydrophobic patch in the catalytic pocket, presumed important for CO₂ binding. Monitoring of proton shuttling residue His69 (P. marina γ-CA numbering) during MD simulations of P. hydrogeniphila and P. marina’s γ-CAs (γ-PhCA and γ-PmCA), showed a different behavior to that observed in the γ-CA of Escherichia coli, which periodically coordinates Zn²⁺. This work also involved the search for hotspot residues that contribute to interface stability. Some of these residues were further identified as key in protein communication via betweenness centrality metric of dynamic residue network analysis. T. takaii’s γ-CA showed marginally lower thermostability compared to the other three γ-CA proteins with an increase in conformations visited at high temperatures being observed. Hydrogen bond analysis revealed important interactions, some unique and others common in all γ-CAs, which contribute to interface formation and thermostability. The seemingly thermostable γ-CA from T. thermophilus strangely showed increased unsynchronized residue motions at 423 K. γ-PhCA and γ-PmCA were, however, preliminarily considered suitable as prospective thermostable CO₂ sequestration agents.     

Material encapsulation in poly(methyl methacrylate) shell: A review

Material encapsulation is a relatively new technique for coating a micro/nanosize particle or droplet with polymeric or inorganic shell. Encapsulation technology has many applications in various fields including drug delivery, cosmetic, agriculture, thermal energy storage, textile, and self-healing polymers. Poly(methyl methacrylate) (PMMA) is widely used as shell material in encapsulation due to its high chemical stability, biocompatibility, nontoxicity, and good mechanical properties. The main approach for micro/nanoencapsulation of materials using PMMA as shell comprises emulsion-based techniques such as emulsion polymerization and solvent evaporation from oil-in-water emulsion. In the present review, we first focus on the encapsulation techniques of liquid materials with PMMA shell by analyzing the effective processing parameters influencing the preparation of PMMA micro/nanocapsules. We then describe the morphology of PMMA capsules in emulsion systems according to thermodynamic relations. The techniques to investigation of mechanical properties of capsule shell and the release mechanisms of core material from PMMA capsules were also investigated. © 2019 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2019 , 136, 48039.     

Longitudinal permeability determination of dual-scale fibrous materials

In this work, the longitudinal permeability of squarely packed dual-scale fiber preforms is studied theoretically. These fiber preforms are composed of aligned porous tows and the tows are tightly packed. The effective permeability is calculated as a parallel-like network of intra-tow permeability and inter-tow permeability, which are quantified by Darcy’s law and the inscribed radius between tows, respectively. The jump velocity at the interface between inter-tow fluids and porous tows is considered, as derived by substituting Beavers and Joseph’s correlation into Brinkman’s equation. We further examine the effects of intra-tow permeability on the effective permeability of the fibrous system with three interface conditions: (1) interface velocity = 0, (2) interface velocity = mean intra-tow velocity, and (3) interface velocity = jump velocity. The jump-velocity-based model is found to be closest to numerical data. The influence of the fiber volume fraction of tows on the effective permeability is also analyzed.     

Iron(II) Sulfate(VI) from Titania Production as a Raw Material for Preparation of Hydrogen Sulfide Sorbents

A hybrid sorbent material for removal of hydrogen sulfide from air was developed. The material is based on activated carbon and iron compounds obtained from waste iron(II) sulfate(VI) heptahydrate. The iron salt is deposited on the carbonaceous support and subjected to oxidation (Fe²⁺ to Fe³⁺) using atmospheric oxygen under alkaline conditions. An effect of H₂O₂ addition to the process on the composition of the resultant material was also examined. X-ray diffraction (XRD) analyses confirmed easy conversion of waste FeSO₄·7H₂O to iron oxides Fe₃O₄ and FeOOH. The activated carbon supporting iron oxides revealed a higher efficiency in H₂S elimination from air compared to the commercial activated carbon, without any modification.     

{X,Y}-Cyclacene Graphs with Next Nearest Neighbor Interactions

Eigensolutions of {X( = C,B,N),Y( = C,B,N)}-cyclacene graphs with next nearest neighbor (nnn) interactions have been obtained in analytical forms by adapting n-fold rotational symmetry followed by two-fold rotational symmetry (or a plane of symmetry). Expressions of eigensolution indicate the subspectral relationship among such cyclacenes with an even number of hexagonal rings e.g., eigenvalues of {X,Y}-di-cyclacene are found in the eigenspectra of all such even cyclacenes. Total π-electron energies and highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO–LUMO) gaps are calculated using the analytical expressions obtained and are found to vary negligibly with the variation of nnn interactions in such cyclacenes. Total π-electron energy is found to increase due to increase in restriction intensity of nnn interactions, whereas the HOMO–LUMO gap of polyacenecs having the even number of hexagonal rings and with one electron at each site (atom) decreases with increase in the restriction intensity since such systems contain degenerate half-filled HOMO (bonding or nonbonding) that are much more vulnerable for perturbations imposed through nnn interactions.     

大规模多状态计算系统的容错性能分析

针对异构计算节点组成的大规模多状态计算系统的容错性能分析问题，提出了一种计算系统容错性能的评估方法。该方法采用自定义的两级容错性能形式化描述框架进行系统描述，通过构造多值决策图（Multi-value Decision Diagram，MDD）模型对系统进行容错性能建模，并基于构造的模型高效地计算出部件故障的条件下计算系统在特定性能水平上运行的概率，减少了计算的冗余性。实验结果表明，该方法在模型的大小和构建时间上均优于传统方法。该方法的提出将对系统操作员或程序设计者具有重要意义，使其确保系统适合预期应用。     

Flexible Distribution-Based Regression Models for Count Data: Application to Medical Diagnosis

Abstract

Data mining techniques have been successfully utilized in different applications of significant fields, including medical research. With the wealth of data available within the health-care systems, there is a lack of practical analysis tools to discover hidden relationships and trends in data. The complexity of medical data that is unfavorable for most models is a considerable challenge in prediction. The ability of a model to perform accurately and efficiently in disease diagnosis is extremely significant. Thus, the model must be selected to fit the data better, such that the learning from previous data is most efficient, and the diagnosis of the disease is highly accurate. This work is motivated by the limited number of regression analysis tools for multivariate counts in the literature. We propose two regression models for count data based on flexible distributions, namely, the multinomial Beta-Liouville and multinomial scaled Dirichlet, and evaluated the proposed models in the problem of disease diagnosis. The performance is evaluated based on the accuracy of the prediction which depends on the nature and complexity of the dataset. Our results show the efficiency of the two proposed regression models where the prediction performance of both models is competitive to other previously used regression models for count data and to the best results in the literature.     

Off‐grid DoA estimation method of wideband signals

In this paper, an off‐grid direction of arrival (DoA) estimation method is proposed for wideband signals. This method is based on the sparse representation (SR) of the array covariance matrix. Similar to the time domain DoA estimation methods, the correlation function of the sources was assumed to be the same and known. A new measurement vector is obtained using the lower‐left triangular elements of the covariance matrix. The DoAs are estimated by quantizing the entire range of continuous angle space into discrete grid points. However, the exact DoAs may be located between two grid points; therefore, this estimation has errors. The accuracy of DoA estimation is improved by the minimization of the difference between the new measurement vector and its estimated values. Simulation results revealed that the proposed method can enhance the DoA estimation accuracy of wideband signals.     

A hybrid homogeneously weighted moving average control chart for process monitoring

Several modifications and enhancements to control charts in increasing the performance of small and moderate process shifts have been introduced in the quality control charting techniques. In this paper, a new hybrid control chart for monitoring process location is proposed by combining two homogeneously weighted moving average (HWMA) control charts. The hybrid homogeneously weighted moving average (HHWMA) statistic is derived using two smoothing constants λ₁ and λ₂ . The average run length (ARL) and the standard deviation of the run length (SDRL) values of the HHWMA control chart are obtained and compared with some existing control charts for monitoring small and moderate shifts in the process location. The results of study show that the HHWMA control chart outperforms the existing control charts in many situations. The application of the HHWMA chart is demonstrated using a simulated data.