Multi-stage artificial neural network structure-based optimization of geothermal energy powered Kalina cycle

Journal of Thermal Analysis and Calorimetry - In this study, the geothermal energy powered Kalina cycle (GEP-KC) was optimized by using a multi-stage artificial neural network (ANN) analysis. The...     

Reactions of cyclic oxalyl compounds,part 29: A simple synthesis of functionalized 1H-pyrimidines

Summary 4-Benzoyl-5-phenylfuran-2,3-dione (1) and the semicarbazones2, ureas and thioureas6, respectively, combine with loss of water and carbondioxide yielding the 1H-pyrimidine derivatives3 and7, respectively, in moderate yields (30–75%). Hydrolysis of3 b leads to the 1-amino-pyrimidine-2-one4.Cordially dedicated to o. Univ.-Prof. Dr. Hans Junek on the occasion of his 60th birthday     

Effects of the substitution of gallium with boron on the physical and mechanical properties of Ni–Mn–Ga shape memory alloys

The effects of the substitution of gallium with boron on the physical, mechanical and magnetic shape memory properties of Ni₅₁Mn_28.5Ga_20.5?x B _x (at.%) (x = 0, 1, 2, 3) polycrystalline alloys are investigated. It has been found that transformation temperatures are decreasing while hardness is increasing with boron addition. B-doping of NiMnGa alloys results in the formation of a second phase that increases its ductility and strength in compression. Moreover, saturation magnetization of austenite is decreasing, while Curie temperature of austenite is increasing with B-doping.     

End‐functionalized polylactides using a calcium‐based precatalyst: Synthesis and insights by mass spectrometry

A simple and convenient method for the synthesis of end functionalized polylactides (PLAs) under mild conditions by ring opening polymerization (ROP) in the absence of potentially toxic catalysts is described. Various alcohols were used as initiators in combination with Ca[N(SiMe₃)₂]₂(THF)₂ as the precatalyst in THF at room temperature. Tailored end functionalities were obtained in a controlled fashion. Matrix‐assisted laser desorption/ionization time‐of‐flight mass spectrometry (MALDI‐ToF‐MS) and electrospray ionization quadrupole time of flight mass spectrometry (ESI‐Q‐ToF‐MS) analysis were performed to investigate the end groups. The results confirmed that the end group fidelity was maintained in the isolated PLAs. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2016 , 54, 437–448     

Synthesis and Screening Antimicrobial Activities of Novel 1,3-Diaryl-3- (Phenylthio)Propan-1-One Derivatives

Abstract

In this study, a series of novel β-mercapto carbonyl derivatives (3a–j) was prepared by addition of thiophenol (2) to chalcones (1a–j) in the presence of catalytic amount of iodine (10 mol%) in CH₂Cl₂. Antibacterial and antifungal in vitro properties of the synthesized compounds were tested against some human pathogenic microorganisms by employing the disk diffusion technique. For the most active compounds, also minimum inhibitory concentrations (MICs) were determined.

Supplemental materials are available for this article. Go to the publisher's online edition of Phosphorus, Sulfur, and Silicon and the Related Elements to view the free supplemental file.     

Bosonic helium clusters doped by alkali metal cations: interaction forces and analysis of their most stable structures

Ab initio potentials are computed for alkali metal cationic partners interacting with ⁴He and an overall many-body potential is constructed for each of the ionic dopants in helium clusters. The structures are then obtained via a genetic algorithm approach and results compared with Basin-Hopping Monte Carlo simulations. The classical arrangements are analyzed and quantum effects discussed in comparison with what has been found with Diffusion Monte Carlo calculations. Further corrections to the classical picture by including three-body forces and radial delocalization of the helium adatoms are also considered and their effects analyzed. This work is dedicated to the late Nando Bernardi, an eclectic and gifted scientist and a dear friend whose early departure has left a sad void in our community.     

Synthesis, characterization and properties of naphthoxazine-functional poly(propyleneoxide)s

Thermally curable naphthoxazine-functionalized polymers were synthesized by the reaction of linear (diamines) and branched (triamines) poly(propyleneoxide)s (Jeffamine series) having various molecular weights, with p-formaldehyde, and 2-naphthol. The structures of the resulting polymers were characterized by using FT-IR and ¹H-NMR. In addition, curing behavior of these polymers was studied using differential scanning calorimeter (DSC). Hydrophilicity of these polymers, both in cured and non-cured states, was investigated by water contact angle measurements. The surface topographies of the polymers were also examined by atomic force microscope (AFM).     

An experimental and computational approach to pH‐dependent self‐aggregation of poly(2‐isopropyl‐2‐oxazoline)

Besides temperature, self‐aggregation of poly(2‐isopropyl‐2‐oxazoline) (PIPOX) can also be triggered via pH in aqueous solution (25 °C, pH > 5). Lowest energy structures and interaction energies of PIPOX with H₃O⁺, OH^?, and H₂O were calculated by DFT methods showed that, in addition to their ability to protonate PIPOX, H₃O⁺ ions had strong interaction with both water and PIPOX in acidic conditions. H₃O⁺ ions acted as compatibilizer between PIPOX and water and increased the solubility of PIPOX. OH^? ions were found to have stronger interaction with water compared to PIPOX resulting in desorption of water molecules from PIPOX phase and decreased solubility, leading to enhanced hydrophobic interactions among isopropyl groups of PIPOX and formation of aggregates at high pH. Results concerning the effect of end‐groups on aggregate size were in good agreement with statistical mechanics calculations. Moreover, the effect of polymer concentration on the aggregate size was examined. © 2018 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2019 , 57, 210–221     

Two-stage linear decision rules for multi-stage stochastic programming

Multi-stage stochastic linear programs (MSLPs) are notoriously hard to solve in general. Linear decision rules (LDRs) yield an approximation of an MSLP by restricting the decisions at each stage to be an affine function of the observed uncertain parameters. Finding an optimal LDR is a static optimization problem that provides an upper bound on the optimal value of the MSLP, and, under certain assumptions, can be formulated as an explicit linear program. Similarly, as proposed by Kuhn et al. (Math Program 130(1):177–209, 2011) a lower bound for an MSLP can be obtained by restricting decisions in the dual of the MSLP to follow an LDR. We propose a new approximation approach for MSLPs, two-stage LDRs. The idea is to require only the state variables in an MSLP to follow an LDR, which is sufficient to obtain an approximation of an MSLP that is a two-stage stochastic linear program (2SLP). We similarly propose to apply LDR only to a subset of the variables in the dual of the MSLP, which yields a 2SLP approximation of the dual that provides a lower bound on the optimal value of the MSLP. Although solving the corresponding 2SLP approximations exactly is intractable in general, we investigate how approximate solution approaches that have been developed for solving 2SLP can be applied to solve these approximation problems, and derive statistical upper and lower bounds on the optimal value of the MSLP. In addition to potentially yielding better policies and bounds, this approach requires many fewer assumptions than are required to obtain an explicit reformulation when using the standard static LDR approach. A computational study on two example problems demonstrates that using a two-stage LDR can yield significantly better primal policies and modestly better dual policies than using policies based on a static LDR.

     

Synthesis,antimicrobial and antiproliferative activities of new self-assembly benzimidazole-bridged aren ruthenium rectangles in human breast cancer cells

Journal of Inclusion Phenomena and Macrocyclic Chemistry - Some novel benzimidazole-bridged aren ruthenium rectangle compounds of the general structure...