Generic mathematical programming formulation and solution for computer-aided molecular design

This short communication presents a generic mathematical programming formulation for computer-aided molecular design (CAMD). A given CAMD problem, based on target properties, is formulated as a mixed integer linear/non-linear program (MILP/MINLP). The mathematical programming model presented here, which is formulated as an MILP/MINLP problem, considers first-order and second-order molecular groups for molecular structure representation and property estimation. It is shown that various CAMD problems can be formulated and solved through this model.     

Platinum nanoparticles decorated on graphitic carbon nitride-ZIF-67 composite support: An electrocatalyst for the oxidation of butanol in fuel cell applications

In the present study, we report an eco-friendly and simple route to design and synthesize novel nanocomposite catalyst based on platinum nanoparticles anchored on binary support of graphitic carbon nitride (g-C₃N₄) and cobalt-metal-organic framework (ZIF-67). For this purpose, ZIF-67 was prepared by precipitation method and g-C₃N₄ was prepared through thermal polymerization method. Later, ZIF-67 and g-C₃N₄ were hybridized through sonication to get homogeneous g–C₃N₄–ZIF-67 nanocomposite support material. Platinum nanoparticles (PtNPs) were uniformly deposited on g–C₃N₄–ZIF-67 by an electrochemical method. The as-developed nanocatalyst was characterized by morphological, structural and electrochemical techniques. The electrocatalytic activity of PtNPs@g–C₃N₄–ZIF-67 nanocatalyst towards butanol oxidation was evaluated via CV, CA, LSV and EIS in an alkaline medium. Results revealed that the proposed catalyst showed greatly enhanced electrooxidation of butanol in terms of high magnificent current density, lower oxidation potential, excellent long-term stability, large surface area, low charge transfer resistance and less toxic ability. Enhanced catalytic performance of the proposed catalyst could be ascribed to the synergistic effect of g–C₃N₄–ZIF-67 nanocomposite and PtNPs. The PtNPs@g–C₃N₄–ZIF-67 catalyst holds promising potential applications to be used as an anodic electrocatalyst for the development of high-performance alkaline fuel cells.     

Design of delayed reconfigurable manufacturing system based on part family grouping and machine selection

To improve the convertibility of reconfigurable manufacturing system (RMS), the concept of delayed reconfigurable manufacturing system (D-RMS) was proposed. RMS and D-RMS are both constructed around part family. However, D-RMS may suffer from ultra-long system problem with unacceptable idle machines using generic RMS part families. Besides, considering the complex basic system structure of D-RMS, machine selection of D-RMS should be addressed, including dedicated machine, flexible machine, and reconfigurable machine. Therefore, a system design method for D-RMS based on part family grouping and machine selection is proposed. Firstly, a part family grouping method is proposed for D-RMS that groups the parts with more former common operations into the same part family. The concept of longest relative position common operation subsequence (LPCS) is proposed. The similarity coefficient among the parts is calculated based on LPCS. The reciprocal value of the operation position of LPCS is adopted as the characteristic value. The average linkage clustering (ALC) algorithm is used to cluster the parts. Secondly, a machine selection method is proposed to complete the system design of D-RMS, including machine selection rules and the dividing point decision model. Finally, a case study is given to implement and verify the proposed system design method for D-RMS. The results show that the proposed system design method is effective, which can group parts with more former common operations into the same part family and select appropriate machine types.     

On the performance of improved quadrature spatial modulation

Quadrature spatial modulation (QSM) utilizes the in‐phase and quadrature spatial dimensions to transmit the real and imaginary parts of a single signal symbol, respectively. The improved QSM (IQSM) transmits two signal symbols per channel use through a combination of two antennas for each of the real and imaginary parts. The main contributions of this study can be summarized as follows. First, we derive an upper bound for the error performance of the IQSM. We then design constellation sets that minimize the error performance of the IQSM for several system configurations. Second, we propose a double QSM (DQSM) that transmits the real and imaginary parts of two signal symbols through any available transmit antennas. Finally, we propose a parallel IQSM (PIQSM) that splits the antenna set into equal subsets and performs IQSM within each subset using the same two signal symbols. Simulation results demonstrate that the proposed constellations significantly outperform conventional constellations. Additionally, DQSM and PIQSM provide a performance similar to that of IQSM while requiring a smaller number of transmit antennas and outperform IQSM with the same number of transmit antennas.     

Design trade-offs in self-management technology: the HeartMan case

ABSTRACT

Health self-management technology has the potential to significantly improve the Quality of Life of patients suffering from chronic diseases. However, designing the technology involves numerous highly context-dependent design decisions. In this paper, we analyse a case study of self-monitoring technology in the field of congestive heart failure. We analyse the design process of the technology from the perspective of design trade-offs. Three important trade-offs related to health self-monitoring technology are described in detail, related to patient autonomy, technology appropriation, and patient well-being. For each of the trade-offs, various mediating factors that influence design decisions are described in detail. On a practical level, this analysis can inform future developments in self-management technology. In addition, this design trade-off analysis provides intermediary knowledge that can contribute to a better theoretical understanding of health self-management technology.     

Temperature adaptability of the soluble lead flow battery using different solutions of fluoborate,perchlorate, methanesulfonate and trifluoromethanesulfonate

The evaluation of cell's weatherability is of practical interest. To further improve the soluble lead flow battery's weatherability, physiochemical properties of electrolytes containing fluoborate, perchlorate, methanesulfonate and trifluoromethanesulfonate are investigated from ?60 to 50 °C. Activities of CF₃SO₃H and HClO₄ are poor in trifluoromethanesulfonate and perchlorate solutions due to common anion effect. The solubility of lead salt can be improved by increasing temperature, but worsened by increasing acid's content. With the temperature increasing, the conductivity is enhanced, and the viscosity is lowered for four solutions. The same results have been found by increasing acid's content except for CF₃SO₃H. The high energy efficiency can be achieved for cells over ?40–0 °C using fluoborate and perchlorate solutions, 73.2% at ?40 °C and 78.1% at ?30 °C respectively. Over the temperature range of 20–50 °C, the cells with methanesulfonate and trifluoromethanesulfonate solutions have good performance, 77.4% and 73.7% at 50 °C respectively.     

Reliability of complex chemical engineering processes

This paper presents a stochastic performance modelling approach that can be used to optimise design and operational reliability of complex chemical engineering processes. The framework can be applied to processes comprising multiple units, including the cases where closed form process performance functions are unavailable or difficult to derive from first principles, which is often the case in practice. An interface that facilitates automated two-way communication between Matlab^® and process simulation environment is used to generate large process responses. The resulting constrained optimisation problem is solved using both Monte Carlo Simulation (MCS) and First Order Reliability Method (FORM); providing a wide range of stochastic process performance measures. Adding such capabilities to traditional deterministic process simulators provides a more informed basis for selecting optimum design factors; giving a simple way of enhancing overall process reliability and cost-efficiency. Two case study systems are considered to highlight the applicability and benefits of the approach.     

Synthesis and Characterization of Co Nanocomposite Based on Poly(benzimidazole-amide) Matrix and Their Behavior as Catalyst in Oxidation Reaction

2,6-Bis(5-amino-1H-benzimidazol-2-yl)pyridine was prepared and characterized by Fourier transform infrared spectroscopy, elemental analysis, ¹H-NMR, and ¹³C-NMR spectroscopic methods. Then a new poly(benzimidazole-amide) was synthesized by polymerization of the corresponding diamine and isophthalic acid. The obtained poly(benzimidazole-amide) exhibited good yield and high thermal stability. Due to the existence of benzimidazole moieties in polymer’s structure, it has the tendency to form complexes with metal ions. So, a new poly(benzimidazole-amide)/Co nanocomposite was prepared. Morphological studies revealed that metal nanoparticles were dispersed in the polymer matrix without any aggregation. poly(benzimidazole-amide)/Co nanocomposite was used as a catalyst in the oxidation of ethyl benzene to acetophenone with tert-butyl hydroperoxide.