Mn2O3 decorated graphene nanosheet: An advanced material for the photocatalytic degradation of organic dyes

A one step sonochemical route has been developed to prepare graphene–Mn₂O₃ nanocomposite with uniform distribution of Mn₂O₃ nanoparticles throughout the surface of graphene nanosheet. Growth of such nanoparticles over this two dimensional carbon network is simply accelerated by the simultaneous reduction of potassium permanganate along with graphene oxide, in which metal ions are first anchored through binding with oxy-functional groups of graphene oxide and finally reduced by hydrazine. The final product ensure a new platform for the photodegradation of organic dyes, as it can store electrons and circulate them towards dye molecules through the formation of hydroxyl radical under the exposure of UV-light. Almost 80% photocatalytic degradation of eosin, methylene blue and rhodamine B have been observed within few minutes, which has not been obtained by using bare manganese oxide itself.     

Ab initio and periodic DFT investigation of hydrogen storage on light metal-decorated MOF-5

The effect of light metal (M = Li, Be, Mg, and Al) decoration on the stability of metal organic framework MOF-5 and its hydrogen adsorption is investigated by ab initio and periodic density functional theory (DFT) calculations by employing models of the form BDC:M₂:nH₂ and MOF-5:M₂:nH₂, where BDC stands for the benzenedicarboxylate organic linker and MOF-5 represents the primitive unit cell. The suitability of the periodic DFT method employing the GGA-PBE functional is tested against MP2/6-311 + G* and MP2/cc-pVTZ molecular calculations. A correlation between the charge transfer and interaction energies is revealed. The metal-MOF-5 interactions are analyzed using the frontier molecular orbital approach. Difference charge density plots show that H₂ molecules get polarized due to the charge generated on the metal atom adsorbed over the BDC linker, resulting in electrostatic guest-host interactions.Our solid state results show that amongst the four metal atoms, Mg and Be decoration does not stabilize the MOF-5 to any significant extent. Li and Al decoration strengthened the H₂-MOF-5 interactions relative to the pure MOF-5 exhibited by the enhanced binding energies. The hydrogen binding energies for the Li- and Al-decorated MOF-5 were found to be sensible for allowing reversible hydrogen storage at ambient temperatures. A high hydrogen uptake of 4.3 wt.% and 3.9 wt.% is also predicted for the Li- and Al-decorated MOF-5, respectively.     

Theoretical Approaches on the Synergistic Interaction between Double-Headed Anionic Amino Acid-Based Surfactants and Hexadecyltrimethylammonium Bromide

Theoretical investigations on the micellization of mixtures of (i) amino acid-based anionic surfactants [AAS: N-dodecyl derivatives of aminomalonate, −aspartate, and -glutamate] and (ii) hexadecyltrimethylammonium bromide (HTAB), were carried out at different mole ratios. Variation in the theoretical values of critical micelle concentration (CMC), mole fraction of surfactants in the micellar phase (X), at the interface (X^σ), interaction parameters at the bulk/interface (β^R/β^σ), ideality/nonideality of the mixing processes, and activity coefficients (f) were evaluated using Rubingh, Rosen, Motomora, and Sarmoria-Puvvada-Blankschtein models. CMC values significantly deviate from the theroretically calculated values, indicating associative interaction. With increasing mole fraction of AAS (α_AAS), the magnitude of the (β^R/β^σ) values gradually decreased, considered to attributable to hydrophobic interactions. With increasing α_AAS, the micellar mole fraction of HTAB (X₂) decreased insignificantly and X₂ values were higher than those compared to AAS for all combinations, due to the dominance of HTAB in micelles. Micellar mole fraction at the ideal state of AAS () differed from micellar mole fraction of AAS (X₁), indicating nonideality in the mixed micellization process. Gibbs free energy of micellization ( ∆G_m ) values are more negative than the free energy of micellization for ideal mixing (), indicating the micellization process is spontaneous. With increasing α_AAS, the enthalpy of micellization (ΔH_m) and entropy of micellization (ΔS_m) values gradually increased, which indicates micellization is exothermic. The different physicochemical parameters of the mixed micelles are correlated with the variation in the spacer length between the two carboxylate groups of AAS.     

Efficient recursive XML query processing using relational database systems

Recursive queries are quite important in the context of XML databases. In addition, several recent papers have investigated a relational approach to store XML data and there is growing evidence that schema-conscious approaches are a better option than schema-oblivious techniques as far as query performance is concerned. However, the issue of recursive XML queries for such approaches has not been dealt with satisfactorily. In this paper we argue that it is possible to design a schema-oblivious approach that outperforms schema-conscious approaches for certain types of recursive queries. To that end, we propose a novel schema-oblivious approach, called Sucxent++ (Schema Unconcious XML Enabled System), that outperforms existing schema-oblivious approaches such as XParent by up to 15 times and schema-conscious approaches (Shared-Inlining) by up to eight times for recursive query execution. Our approach has up to two times smaller storage requirements compared to existing schema-oblivious approaches and 10% less than schema-conscious techniques. In addition Sucxent++ performs marginally better than Shared-Inlining and is 5.7–47 times faster than XParent as far as insertion time is concerned.     

XML structural delta mining: Issues and challenges

Recently, there is an increasing research efforts in XML data mining. These research efforts largely assumed that XML documents are static. However, in reality, the documents are rarely static. In this paper, we propose a novel research problem called XML structural delta mining. The objective of XML structural delta mining is to discover knowledge by analyzing structural evolution pattern (also called structural delta) of history of XML documents. Unlike existing approaches, XML structural delta mining focuses on the dynamic and temporal features of XML data. Furthermore, the data source for this novel mining technique is a sequence of historical versions of an XML document rather than a set of snapshot XML documents. Such mining technique can be useful in many applications such as change detection for very large XML documents, efficient XML indexing, XML search engine, etc. Our aim in this paper is not to provide a specific solution to a particular mining problem. Rather, we present the vision of the mining framework and present the issues and challenges for three types of XML structural delta mining: identifying various interesting structures, discovering association rules from structural deltas, and structural change pattern-based classification.     

DPSM modeling for studying interaction between bounded ultrasonic beams and corrugated plates with experimental verification

Periodically corrugated structures play an important role in the field of vibration control and for designing structures with desired acoustic band gaps. Analytical solutions for corrugated plates are available for well-defined, smooth corrugations, such as sinusoidal corrugations that are not very common in the real world. Often corrugated plates are fabricated by cutting grooves at regular intervals in a flat plate. No analytical solution is available to predict the wave propagation behavior in such a periodically corrugated plate in which the equation of the plate surface changes periodically between a planar fiat surface and a nonplanar parabolic groove. This problem is solved here for steady-state case by a newly developed semianalytical technique called distributed point source method (DPSM), and the theoretical predictions are compared with the experimental results generated by reflecting a bounded 2.25 MHz ultrasonic beam by a fabricated corrugated plate. The main difference that is observed in the reflected beam profile from a flat plate and a corrugated plate is that the back-scattering effect is much stronger for the corrugated plate, and the forward reflection is stronger for the flat plate. The energy distribution inside the corrugated plate also shows backward propagation of the ultrasonic energy.     

Epoxy/p‐phenylenediamine functionalized graphene oxide composites and evaluation of their fracture toughness and tensile properties

In an attempt to enhance the mechanical properties of epoxy/graphene‐based composites, the interface was engineered through the functionalization of graphene oxide (GO) sheets with p‐phenylenediamine; this resulted in p‐phenylenediamine functionalized graphene oxide (GO–pPDA). The morphology and chemical structure of the GO–pPDA sheets were studied by spectroscopic methods, thermal analysis, X‐ray diffraction, and transmission electron microscopy. The characterization results show the successful covalent functionalization of GO sheets through the formation of amide bonds. In addition, p‐phenylenediamine were polymerized on graphene sheets to form crystalline nanospheres; this resulted in a GO/poly(p‐phenylenediamine) hybrid. The mechanical properties of the epoxy/GO–pPDA composite were assessed. Although the Young's modulus showed improvement, more significant improvements were observed in the strength, fracture strain, and plane‐strain fracture toughness. These improvements were attributed to the unique microstructure and strong interface between GO–pPDA and the epoxy matrix. © 2016 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2016 , 133, 43821.     

Understanding the Role of Triblock Copolymers for the Synthesis of Mesoporous Alumina,and Its Adsorption Efficiency for Congo Red

Mesoporous alumina (MA)was synthesized by sol–gel based evaporation‐induced self‐assembly process using aluminum isopropoxide as alumina source in the presence of three different types of triblock copolymers (TBCs), F68, F127, and L64. The role of different TBCs as surfactants on thermal, crystallization, textural, and microstructural properties of the alumina powders was studied. To understand the effects of different copolymers, the adsorption efficiency of the samples for Congo red (CR) was studied. For all the surfactants, the XRD results showed the stability of γ‐Al₂O₃ phase up to 1000°C for 1 h dwell time. A maximum value (431.8 m²/g) of Brunauer–Emmet–Teller surface area was obtained for the 400°C‐treated powder prepared from F68 surfactant. The transmission electron microscopy micrograph exhibited worm‐like mesoporous structures of the 400°C‐treated powders prepared from F68 and F127 surfactants_. The adsorption performance for CR of the 400°C‐treated powders for different surfactants was in the order of F68 > F127 > L64. A tentative mechanism was illustrated to understand the roles of different block copolymers on the properties of the prepared MA.     

Simultaneous material selection and geometry design of statically determinate trusses using continuous optimization

In this work, we explore simultaneous geometry design and material selection for statically determinate trusses by posing it as a continuous optimization problem. The underlying principles of our approach are structural optimization and Ashby’s procedure for material selection from a database. For simplicity and ease of initial implementation, only static loads are considered in this work with the intent of maximum stiffness, minimum weight/cost, and safety against failure. Safety of tensile and compression members in the truss is treated differently to prevent yield and buckling failures, respectively. Geometry variables such as lengths and orientations of members are taken to be the design variables in an assumed layout. Areas of cross-section of the members are determined to satisfy the failure constraints in each member. Along the lines of Ashby’s material indices, a new design index is derived for trusses. The design index helps in choosing the most suitable material for any geometry of the truss. Using the design index, both the design space and the material database are searched simultaneously using gradient-based optimization algorithms. The important feature of our approach is that the formulated optimization problem is continuous, although the material selection from a database is an inherently discrete problem. A few illustrative examples are included. It is observed that the method is capable of determining the optimal topology in addition to optimal geometry when the assumed layout contains more links than are necessary for optimality.