Statistical Optimization for Production of Light Olefins in a Fluidized‐Bed Reactor

The methanol‐to‐olefins reaction (MTO) was studied in a small‐scale fluidized‐bed reactor over synthesized silicoaluminophosphate (SAPO‐34) catalysts. Mesoporous nanocrystalline SAPO‐34 molecular sieves were synthesized hydrothermally by ultrasonic and microwave‐assisted aging processes in the presence of hexadecyltrimethylammonium bromide (CTAB) and tetradecyldimethyl(3‐trimethoxysilylpropyl)ammonium chloride (TPOAC) as surfactant agents. The Box‐Behnken experimental design method was applied to determine the optimum operating parameters of this process conducted in the fluidized‐bed reactor. The optimum conditions in terms of reaction temperature, ratio of inlet gas velocity to minimum fluidizing velocity, and MeOH weight fraction were evaluated.     

Genetic diversity by AFLP analysis within Jatropha curcas L. populations in the State of São Paulo,Brazil

The genetic diversity of 5 populations of Jatropha curcas L. (Euphorbiaceae), a species cultivated in tropical countries and used in biodiesel production, was analyzed by amplified fragment length polymorphism (AFLP). Plants from distinct populations found in the State of São Paulo, Brazil, had their genetic diversity characterized by using three primer combinations. The number of polymorphic bands obtained reached 184 and the base pair length of bands ranged from 75 to 350, with average PIC values of 0.418. Accessions from the Aguas de Santa Barbara population presented the highest percentage of polymorphic loci (89.76%), followed by the populations of Catanduva (84.24%), Jales (80.98%), Jurucê (78.80%) and Taquaritinga (70.65%). Plants collected from the populations of Taquaritinga and Jales presented the smallest and highest genetic diversities, respectively, measured by using both Nei's genetic variability index (h = 0.2242 and 0.2973) and Shannon's index (I = 0.3359 and 0.4319). The results obtained indicated that 73.1% of genetic variability corresponds to intrapopulational variation and 26.8% to variation among populations. The clustering dendrogram using Jacquard showed four clusters. Three clusters with low genetic diversity grouped most of individuals collected in distinct regions (63.3% JU, 47.0% JA and 82.5% TA) and the fourth with the higher genetic diversity was composed with basically individuals collected in CA and AS, but it also had samples collected in JU, JA and TA, where it is possible to select individuals to be included in breeding programs.     

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.     

Molecular dynamics study of the mechanical properties of polydisperse pressure-sensitive adhesives

Amorphous polymers are one of the primary materials used in pressure sensitive adhesives (PSAs). Their design can be aided by a better understanding of the mechanisms governing the molecular and mesoscopic scale behavior. This work presents a molecular dynamics study of the toughness and failure modes of a coarse-grained polydisperse PSA model in probe peel tests, achieved by varying the crosslinking density and locations. Generally, the toughness of polydisperse PSAs increases at a crosslinking density of 0.5%, compared to the non-crosslinked structure, and declines at higher crosslinking densities, which also changes the failure mode from cohesive to adhesive. The performance is affected by the length of the polymer chains that form crosslinks, although high crosslinking densities make the system less sensitive to effects related to its polydispersity. The results herewith presented display an optimal performance when 35–45% of the particles in the system belong to the giant component of the PSA network. This is achieved at crosslinking densities of 0.5–1.0%, depending on the length of the chains that are allowed to crosslink.     

Comprehensive numerical study of molecular diffusion effects and Eddy Dissipation Concept model in MILD combustion

Moderate or Intense Low-oxygen Dilution (MILD) combustion is a clean combustion technology with high thermal efficiency and low levels of emissions. In this paper, by employing Adelaide Jet-in-Hot-Co-flow (AJHC), several approaches are examined to increase the numerical solution accuracy. First, molecular diffusion effects are investigated in MILD combustion. Second, adjusting the Eddy Dissipation Concept (EDC) coefficients is comprehensively discussed, and finally, the reaction fraction coefficient and EDC formulation are investigated. The results show that the effect of enthalpy transport caused by molecular diffusion on the energy equation must be considered in the low oxygen concentration regions. Also, the maximum temperature in the MILD region can be kept constant by adjusting EDC coefficients. Furthermore, it is shown that applying the reaction fraction factor increases the accuracy of the numerical solution in the MILD region.     

A case study of socio-cultural and technical factors in automobile design: Discourses between designers and potential users on a new electric vehicle in Africa

Technological artifacts emerge and develop within social contexts, inextricably interconnecting technology and society. This article addresses this interconnection empirically, analyzing the implementation of an electric vehicle designed and built by students of automotive engineering at the Technical University of Munich (TUM) in Germany. The students created this vehicle to address problems of mobility for rural populations in Africa, aiming to provide local residents with better access to necessities of life such as healthcare, education, and transportation. The article examines African perceptions of and responses to the vehicle, as well as specific suggestions for future improvement. It discusses not only African reactions to the vehicle and its potential social impact on African societies, but also the concepts and ideas of the designers behind this automotive construction. It also acknowledges the ways in which the engineers based their work on assumptions about African needs rather than on substantial ethnographic research, which diminished their ability to succeed.     

The control of paracetamol particle size and surface morphology through crystallisation in a spray dryer

The parameters governing the crystallisation of paracetamol using various conventional techniques has been extensively studied, however the factors influencing the drug crystallisation using spray drying is not as well understood. The aim of this work was to investigate the crystallisation of an active pharmaceutical ingredient through evaporative crystallisation using a spray dryer to study the physicochemical properties of the drug and to use semi-empirical equations to gain insight into the morphology and particle size of the dried powder. Paracetamol solutions were spray dried at various inlet temperatures ranging from 60 °C to 120 °C and also from a series of inlet feed solvent compositions ranging from 50/50% v/v ethanol/water to 100% ethanol and solid-state characterisation was done. The size and morphology of the dried materials were altered with a change in spray drying parameters, with an increase in inlet temperature leading to an increase in particle Sauter mean diameter (from 3.0 to 4.4 µm) and a decrease in the particle size with an increase in ethanol concentration in the feed (from 4.6 to 4.4 µm) as a result of changes in particle density and atomised droplet size. The morphology of the dried particles consisted of agglomerates of individual crystallites bound together into larger semi-spherical agglomerates with a higher tendency for particles having crystalline ridges to form at higher ethanol concentrations of the feed.     

Flow distribution and mass removal in floating treatment wetlands arranged in series and spanning the channel width

Floating treatment wetlands (FTWs) use plants’ roots for water quality improvement. The plants are supported by a buoyant structure deployed at the water surface. The roots form a porous zone beneath the structure and remove pollutants carried in suspension through filtering, absorption and uptake. This paper used CFD simulation to model FTWs arranged in series and spanning the channel width and to study the effects of root length and spacing between FTWs on flow distribution and mass removal. The root zone was modelled as a porous media, and removal was computed using first-order decay, for which a range of removal constants was tested. Longer roots increased the reactive volume of the root zone, which increased the fraction of pollutant inflow entering the FTWs. Increasing the distance between FTWs allowed greater mixing between water that went through and beneath the upstream FTW. This increased the concentration entering each FTW, which enhanced mass removal per FTW. However, a larger distance between FTWs reduced the number of FTWs in the channel, reducing the reactive volume. In the tradeoff between mixing and reactive volume, the reactive volume was more important, such that total removal in the channel increased with longer roots and more units of FTW (shorter gap distance). However, removing the gap entirely was detrimental, as FTWs in series removed more mass than a continuous FTW of same volume. This study points to two design recommendations for FTWs in series. First, if resources for building FTWs are not limiting, but the channel length is, it is preferable to prioritize higher reactive volume (shorter gap distance) to achieve maximum removal per channel length. Second, if resources for FTWs are limiting, but channel length is not, it is better to place the FTWs with a longer gap distance, preferably along enough to allow mixing over the full depth between FTWs, as this will achieve maximum removal per FTW.     

Coupling effects of water content,temperature, oxygen density,and polytetrafluoroethylene loading on oxygen transport through ionomer thin film on platinum surface in catalyst layer of proton exchange membrane fuel cell

In this work, coupling effects of water content, temperature, oxygen density, and polytetrafluoroethylene (PTFE) loading on oxygen transport through an ionomer thin film on a platinum surface in a catalyst layer of a proton exchange membrane (PEM) fuel cell are investigated using molecular dynamics approach. Taguchi orthogonal algorithm is employed to comprehensively analyze the coupling effects in a limited number of cases. It is found that the effect of operation temperature is the weakest among the four factors, which has the smallest effect index 14.4. Coupling effects including the PTFE loadings on the oxygen transfer through the ionomer thin film is uncovered. Less PTFE loadings should be beneficial for the oxygen transfer. The chemical potential gradient is considered as the major driven force for the oxygen transport through the ionomer thin film, and oxygen density is the dominating factor, significantly affecting the chemical potential in the thin film.     

Pharmacotherapeutics and molecular docking studies of alpha-synuclein modulators as promising therapeutics for Parkinson’s disease

Parkinson’s disease (PD) is an age-related neurodegenerative ailment that affects dopamine-producing neurons in a specific area of the brain called the substantia nigra of the ventral midbrain. It is clinically characterized by movement disorder and marked with unusual synaptic protein alpha-synuclein accumulation in the brain. To date, only a few Food and Drug Administration (FDA) approved drugs are available on the market for the treatment of PD. Nonetheless, these drugs show parasympathomimetic related adverse events and remarkably higher toxicity; hence, it is important to find more efficacious molecules to treat PD. In our study, We chosen 22 natural compounds as inhibitors that potentially block the alpha-synuclein clump—the pathological hallmark of PD—and provide new avenues for its treatment. Most of these molecules exhibited good pharmacokinetic behaviors, making them decisively favorable drug candidates to cure PD. Molecular docking studies were performed to investigate the binding interactions between natural compounds and alpha-synuclein as anti-Parkinson drug targets. Among the examined compounds, curcumin and piperine emerged as promising phytochemicals with the highest binding affinity, key residual stable bindings and showed a good inhibitory features. Thus, the present study indicates that curcumin and piperine hold the potential to be developed as treatment options against PD. Experimental validations are needed for insights into their mechanism of action and potential clinical application.