Search results for: gas diffusion layers

Authors: N. A. Kharisa, I. Wulandari, R. Narendratama, M. I. Faisal, K. Kirana, R. Zipora, I. Arfiansah, I. Suyanto

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Acquisition of geophysical survey with magnetic method has been done in manifestation of geothermalat Candi Umbul, Grabag, Magelang, Central Java Province on 10-12 May 2013. This objective research is interpretation to interpret structural geology that control geothermal system in CandiUmbul area. The research has been finished with area size 1,5 km x 2 km and measurement space of 150 m. And each point of line space survey is 150 m using PPM Geometrics model G-856. Data processing was started with IGRF and diurnal variation correction to get total magnetic field anomaly. Then, advance processing was done until reduction to pole, upward continuation, and residual anomaly. That results become next interpretation in qualitative step. It is known that the biggest object position causes low anomaly located in central of area survey that comes from hot spring manifestation and demagnetization zone that indicates the existence of heat source activity. Then, modeling the anomaly map was used for quantitative interpretation step. The result of modeling is rock layers and geological structure model that can inform about the geothermal system. And further information from quantitative interpretations can be interpreted about lithology susceptibility. And lithology susceptibilities are andesiteas heat source has susceptibility value of (k= 0.00014 emu), basaltic as alteration rock (k= 0.0016 emu), volcanic breccia as reservoir rock (k= 0.0026 emu), andesite porfirtic as cap rock (k= 0.004 emu), lava andesite (k= 0.003 emu), and alluvium (k= 0.0007 emu). The hot spring manifestation is controlled by the normal fault which becomes a weak zone, easily passed by hot water which comes from the geothermal reservoir.

Keywords: geological structure, geothermal system, magnetic, susceptibility

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Authors: Ahmed Abdrabou, Medhat Abdalla

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The studied stele dates back to Third Intermediate Period (1075-664) B.C in an ancient Egypt. It is made of wood and covered with painted gesso layers. This study aims to use a combination of multi spectral imaging {visible, infrared (IR), Visible-induced infrared luminescence (VIL), Visible-induced ultraviolet luminescence (UVL) and ultraviolet reflected (UVR)}, along with portable x-ray fluorescence in order to map and identify the pigments as well as to provide a deeper understanding of the painting techniques. Moreover; the authors were significantly interested in the identification of wood species. Multispectral imaging acquired in 3 spectral bands, ultraviolet (360-400 nm), visible (400-780 nm) and infrared (780-1100 nm) using (UV Ultraviolet-induced luminescence (UVL), UV Reflected (UVR), Visible (VIS), Visible-induced infrared luminescence (VIL) and Infrared photography. False color images are made by digitally editing the VIS with IR or UV images using Adobe Photoshop. Optical Microscopy (OM), potable X-ray fluorescence spectroscopy (p-XRF) and Fourier Transform Infrared Spectroscopy (FTIR) were used in this study. Mapping and imaging techniques provided useful information about the spatial distribution of pigments, in particular visible-induced luminescence (VIL) which allowed the spatial distribution of Egyptian blue pigment to be mapped and every region containing Egyptian blue, even down to single crystals in some instances, is clearly visible as a bright white area; however complete characterization of the pigments requires the use of p. XRF spectroscopy. Based on the elemental analysis found by P.XRF, we conclude that the artists used mixtures of the basic mineral pigments to achieve a wider palette of hues. Identification of wood species Microscopic identification indicated that the wood used was Sycamore Fig (Ficus sycomorus L.) which is recorded as being native to Egypt and was used to make wooden artifacts since at least the Fifth Dynasty.

Keywords: polychrome wooden stele, multispectral imaging, IR luminescence, Wood identification, Sycamore Fig, p-XRF

Procedia PDF Downloads 247

Authors: Nour S. Abdelrahman, Seunghyun Hong, Hassan A. Arafat, Daniel Choi, Faisal Al Marzooqi

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Abstract—The advancement of lithium extraction methods from water sources, particularly saltwater brine, is gaining prominence in the lithium recovery industry due to its cost-effectiveness. Traditional techniques like recrystallization, chemical precipitation, and solvent extraction for metal recovery from seawater or brine are energy-intensive and exhibit low efficiency. Moreover, the extensive use of organic solvents poses environmental concerns. As a result, there's a growing demand for environmentally friendly lithium recovery methods. Membrane-based separation technology has emerged as a promising alternative, offering high energy efficiency and ease of continuous operation. In our study, we explored the potential of lithium-selective sieve channels constructed from layers of 2D graphene oxide and MXene (transition metal carbides and nitrides), integrated with surface – SO₃₋ groups. The arrangement of these 2D sheets creates interplanar spacing ranging from 0.3 to 0.8 nm, which forms a barrier against multivalent ions while facilitating lithium-ion movement through nano capillaries. The introduction of the sulfonate group provides an effective pathway for Li⁺ ions, with a calculated binding energy of Li⁺ – SO³⁻ at – 0.77 eV, the lowest among monovalent species. These modified membranes demonstrated remarkably rapid transport of Li⁺ ions, efficiently distinguishing them from other monovalent and divalent species. This selectivity is achieved through a combination of size exclusion and varying binding affinities. The graphene oxide channels in these membranes showed exceptional inter-cation selectivity, with a Li⁺/Mg²⁺ selectivity ratio exceeding 104, surpassing commercial membranes. Additionally, these membranes achieved over 94% rejection of MgCl₂.

Keywords: ion permeation, lithium extraction, membrane-based separation, nanotechnology

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Authors: L. Melzerová, T. Janda, M. Šejnoha, J. Šejnoha

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Two finite element (FEM) models are presented in this paper to address the random nature of the response of glued timber structures made of wood segments with variable elastic moduli evaluated from 3600 indentation measurements. This total database served to create the same number of ensembles as was the number of segments in the tested beam. Statistics of these ensembles were then assigned to given segments of beams and the Latin Hypercube Sampling (LHS) method was called to perform 100 simulations resulting into the ensemble of 100 deflections subjected to statistical evaluation. Here, a detailed geometrical arrangement of individual segments in the laminated beam was considered in the construction of two-dimensional FEM model subjected to in four-point bending to comply with the laboratory tests. Since laboratory measurements of local elastic moduli may in general suffer from a significant experimental error, it appears advantageous to exploit the full scale measurements of timber beams, i.e. deflections, to improve their prior distributions with the help of the Bayesian statistical method. This, however, requires an efficient computational model when simulating the laboratory tests numerically. To this end, a simplified model based on Mindlin’s beam theory was established. The improved posterior distributions show that the most significant change of the Young’s modulus distribution takes place in laminae in the most strained zones, i.e. in the top and bottom layers within the beam center region. Posterior distributions of moduli of elasticity were subsequently utilized in the 2D FEM model and compared with the original simulations.

Keywords: Bayesian inference, FEM, four point bending test, laminated timber, parameter estimation, prior and posterior distribution, Young’s modulus

Procedia PDF Downloads 265

Authors: Recep Keşli, Gülşah Aşık, Cengiz Demir, Onur Türkyılmaz

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Objective: Proteus mirabilis (P. mirabilis) is one of Gram-negative pathogens in human and it causes urinary tract and nosocomial infections. P. mirabilis is susceptible to β-lactams, aminoglycosides, fluoroquinolones, and trimethoprim/sulfamethoxazole. It was aimed to investigate the resistance status to antimicrobial agents of Proteus mirabilis strains produced from samples sent to Afyon Kocatepe University, ANS Research and Practice Hospital, Microbiology Laboratory from different clinics and polyclinics during the period of 24 months. Methods: Between October 2013 and September 2015, a total of 30 Proteus were isolated from clinical samples of patients were hospitalized in intensive care units and in various departments of Afyon Kocatepe University, ANS Research and Practice Hospital. Identification of the bacteria was determined by conventional methods and VITEK 2 system (bioMérieux, France) was used additionally. Antibacterial susceptibility tests were performed by Kirby Bauer disc (Oxoid, Hempshire, England) diffusion method following the recommendations of CLSI. Results: Of the total 30 Proteus strains isolated from clinical samples, 19 from urine, 7 from wound, 4 from tracheal aspiration materials were isolated. Antimicrobial resistant for these strains were determined to 24,3% for meropenem, 26.2% for imipenem, 20.2% for amikacin 10.5% for cefepim, 33.3% for ciprofloxacin and levofloxacine, 31.6% for ceftazidime, 20% for ceftriaxone, 15.2% for gentamicin and 26.6% for amoxicillin-clavulanate, 26.2% trimethoprim-sulfamethoxale. Conclusion: In the present study, the highest number of clinical isolates of P. mirabilis were isolated from urine (63,3%), followed by the others (36,6%). The distribution of samples P. mirabilis strains to the clinics were as fallows; 16,8% intensive care unit (ICU), 29,9% polyclinics, 53,3% hospital service units The most effective antibiotic on the total of strains were found to be cefepim, the least effective antibiotics on the total of strains were found to be trimethoprim-sulfamethoxale.

Keywords: proteus mirabilis, antibiotic resistance, intensive care unit, Proteus spp.

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Authors: Madhuri S. Ghate, Rahul P. Chavhan, Shriya S. Nahar

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Learning objective: •To describe Magnetic Resonance Imaging (MRI) imaging appearances of typical and atypical uterine fibroids with emphasis on differentiating it from other similar conditions. •To classify uterine fibroids according to International Federation of Gynecology and Obstetrics (FIGO) Sub-classifications system and emphasis on its clinical significance. •To show cases with atypical imaging appearances atypical fibroids Material and methods: MRI of Pelvis had been performed in symptomatic women of child bearing age group on 1.5T and 3T MRI using T1, T2, STIR, FAT SAT, DWI sequences. Contrast was administered when degeneration was suspected. Imaging appearances of Atypical fibroids and various degenerations in fibroids were studied. Fibroids were classified using FIGO Sub-classification system. Its impact on surgical decision making and clinical outcome were also studied qualitatively. Results: Intramural fibroids were most common (14 patients), subserosal 7 patients, submucosal 5 patients . 6 patients were having multiple fibroids. 7 were having atypical fibroids. (1 hyaline degeneration, 1 cystic degeneration, 1 fatty, 1 necrosis and hemorrhage, 1 red degeneration, 1 calcification, 1 unusual large bilobed growth). Fibroids were classified using FIGO system. In uterus conservative surgeries, the lesser was the degree of myometrial invasion of fibroid, better was the fertility outcome. Conclusion: Relationship of fibroid with mucosal and serosal layers is important in the management of symptomatic fibroid cases. Risk to fertility involved in uterus conservative surgeries in women of child bearing age group depends on the extent of myometrial invasion of fibroids. FIGO system provides better insight into the degree of myometrial invasion. Knowledge about the atypical appearances of fibroids is important to avoid diagnostic confusion and untoward treatment.

Keywords: degeneration, FIGO sub-classification, MRI pelvis, uterine fibroids

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Authors: Mostafa Sefidgar, Sohrab Zendehboudi, Hossein Bazmara, Madjid Soltani

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Based on findings from clinical applications, most drug treatments fail to eliminate malignant tumors completely even though drug delivery through systemic administration may inhibit their growth. Therefore, better understanding of tumor formation is crucial in developing more effective therapeutics. For this purpose, nowadays, solid tumor modeling and simulation results are used to predict how therapeutic drugs are transported to tumor cells by blood flow through capillaries and tissues. A solid tumor is investigated as a porous media for fluid flow simulation. Most of the studies use Darcy model for porous media. In Darcy model, the fluid friction is neglected and a few simplified assumptions are implemented. In this study, the effect of these assumptions is studied by considering Brinkman model. A multi scale mathematical method which calculates fluid flow to a solid tumor is used in this study to investigate how neglecting fluid friction affects the solid tumor simulation. In this work, the mathematical model in our previous studies is developed by considering two model of momentum equation for porous media: Darcy and Brinkman. The mathematical method involves processes such as fluid flow through solid tumor as porous media, extravasation of blood flow from vessels, blood flow through vessels and solute diffusion, convective transport in extracellular matrix. The sprouting angiogenesis model is used for generating capillary network and then fluid flow governing equations are implemented to calculate blood flow through the tumor-induced capillary network. Finally, the two models of porous media are used for modeling fluid flow in normal and tumor tissues in three different shapes of tumors. Simulations of interstitial fluid transport in a solid tumor demonstrate that the simplifications used in Darcy model affect the interstitial velocity and Brinkman model predicts a lower value for interstitial velocity than the values that Darcy model does.

Keywords: solid tumor, porous media, Darcy model, Brinkman model, drug delivery

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Authors: Ali Akbar, Seungho Shin, Sukkee Um

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The composition of catalyst layers (CLs) plays an important role in the overall performance and cost of the proton exchange membrane fuel cells (PEMFCs). Low platinum loading, high utilization, and more durable catalyst still remain as critical challenges for PEMFCs. In this study, a three-dimensional material network model is developed to visualize the nanostructure of carbon supported platinum Pt/C and Pt/VACNT catalysts in pursuance of maximizing the catalyst utilization. The quadruple-phase randomly generated CLs domain is formulated using quasi-random stochastic Monte Carlo-based method. This unique statistical approach of four-phase (i.e., pore, ionomer, carbon, and platinum) model is closely mimic of manufacturing process of CLs. Various CLs compositions are simulated to elucidate the effect of electrons, ions, and mass transport paths on the catalyst utilization factor. Based on simulation results, the effect of key factors such as porosity, ionomer contents and Pt weight percentage in Pt/C catalyst have been investigated at the represented elementary volume (REV) scale. The results show that the relationship between ionomer content and Pt utilization is in good agreement with existing experimental calculations. Furthermore, this model is implemented on the state-of-the-art Pt/VACNT CLs. The simulation results on Pt/VACNT based CLs show exceptionally high catalyst utilization as compared to Pt/C with different composition ratios. More importantly, this study reveals that the maximum catalyst utilization depends on the distance spacing between the carbon nanotubes for Pt/VACNT. The current simulation results are expected to be utilized in the optimization of nano-structural construction and composition of Pt/C and Pt/VACNT CLs.

Keywords: catalyst layer, platinum utilization, proton exchange membrane fuel cell, stochastic modeling

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Authors: Haftay Abraha Tadesse, Atsebaha Gebrekidan Kahsay, Mahumd Abdulkader

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Background: Salmonella species and Escherichia coli are important foodborne pathogens affecting humans and animals. They are among the most important causes of infection that are associated with the consumption of contaminated food. This study was aimed to determine the prevalence, antimicrobial susceptibility patterns and associated risk factors for Salmonella species and E. coli in raw meat from butchery houses of Mekelle, Northern Ethiopia. Methodology: A cross-sectional study was conducted from January to September 2019. Socio-demographic data and risk factors were collected using a predesigned questionnaire. Meat samples were collected aseptically from the butchery houses and transported using icebox to Mekelle University, College of Veterinary Sciences for the isolation and identification of Salmonella species and E. coli, Antimicrobial susceptibility patterns were determined using Kirby disc diffusion method. Data obtained were cleaned and entered into Statistical Package for the Social Sciences version 22 and logistic regression models with odds ratio were calculated. P-value < 0.05 was considered as statistically significant. Results: A total of 153 out of 384 (39.8%) of the meat specimens were found to be contaminated. The contamination of Salmonella species and E. coli were 15.6% (n=60) and 20.8%) (n=80), respectively. Mixed contamination (Salmonella species and E. coli) was observed in 13 (3.4 %) of the analyzed. Poor washing hands regularly (AOR = 8.37; 95% CI: 2.75-25.50) and not using gloves during meat handling (AOR=11. 28; 95% CI: (4.69 27.10) were associated with an overall bacterial contamination.About 95.5% of the tested isolates were sensitive to chloramphenicol and norfloxacin while the resistance of amoxyclav_amoxicillin and erythromycin were both isolated bacteria species. The overall multidrug resistance pattern for Salmonella and E. coli were 51.4% (n=19) and 31.8% (14), respectively. Conclusion: Of the 153 (153/384) contaminated raw meat, 60 (15.6%) and 80 (20.8%) were contaminated by Salmonella species and E. coli, respectively. Poor hand washing practice and not using glove during meat handling showed significant association with bacterial contamination. Multidrug-resistant showed in Salmonella species and E. coli were 19 (51.4%) and 14 (31.8%), respectively.

Keywords: antimicrobial susceptibility test, butchery houses, e. coli, salmonella species

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Authors: Edison A. Bonifaz

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In this work, a numerical procedure is proposed to design dense multi-material structures using the Directed Energy Deposition (DED) process. A thermo-mechanical finite element model to predict thermal cycles and residual stresses is presented. A numerical layer build-up procedure coupled with a moving heat flux was constructed to minimize strains and residual stresses that result in the multi-layer deposition of an AISI 316 austenitic steel on an AISI 304 austenitic steel substrate. To simulate the DED process, the automated interface of the ABAQUS AM module was used to define element activation and heat input event data as a function of time and position. Of this manner, the construction of ABAQUS user-defined subroutines was not necessary. Thermal cycles and thermally induced stresses created during the multi-layer deposition metal AM pool crystallization were predicted and validated. Results were analyzed in three independent metal layers of three different experiments. The one-way heat and material deposition toolpath used in the analysis was created with a MatLab path script. An optimal combination of feedstock and heat input printing parameters suitable for fabricating multi-material dense structures in the directed energy deposition metal AM process was established. At constant power, it can be concluded that the lower the heat input, the lower the peak temperatures and residual stresses. It means that from a design point of view, the one-way heat and material deposition processing toolpath with the higher welding speed should be selected.

Keywords: event series, thermal cycles, residual stresses, multi-pass welding, abaqus am modeler

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Authors: Julie V. Logan, Preston T. Webster, Kevin B. Woller, Christian P. Morath, Michael P. Short

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Semiconductors, as the base of critical electronic systems, are exposed to damaging radiation while operating in space, nuclear reactors, and particle accelerator environments. What innate property allows some semiconductors to sustain little damage while others accumulate defects rapidly with dose is, at present, poorly understood. This limits the extent to which radiation tolerance can be implemented as a design criterion. To address this problem of determining the driver of semiconductor radiation tolerance, the first step is to generate a dataset of the relative radiation tolerance of a large range of semiconductors (exposed to the same radiation damage and characterized in the same way). To accomplish this, Rutherford backscatter channeling experiments are used to compare the displaced lattice atom buildup in InAs, InP, GaP, GaN, ZnO, MgO, and Si as a function of step-wise alpha particle dose. With this experimental information on radiation-induced incorporation of interstitial defects in hand, hybrid density functional theory electron densities (and their derived quantities) are calculated, and their gradient and Laplacian are evaluated to obtain key fundamental information about the interactions in each material. It is shown that simple, undifferentiated values (which are typically used to describe bond strength) are insufficient to predict radiation tolerance. Instead, the curvature of the electron density at bond critical points provides a measure of radiation tolerance consistent with the experimental results obtained. This curvature and associated forces surrounding bond critical points disfavors localization of displaced lattice atoms at these points, favoring their diffusion toward perfect lattice positions. With this criterion to predict radiation tolerance, simple density functional theory simulations can be conducted on potential new materials to gain insight into how they may operate in demanding high radiation environments.

Keywords: density functional theory, GaN, GaP, InAs, InP, MgO, radiation tolerance, rutherford backscatter channeling

Procedia PDF Downloads 155

Authors: Ahdab H. Mahdaly, Debajyoti Pati, Sharran Parkinson, Lee S. Duemer

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The importance of providing employed mothers with the right physical environment inside the home is not an easy task, especially when the culture is involved. This study examines the typical Saudi home as a personal, emotional, social and cultural setting, especially on the interactions between the physical design and perceived control of working mothers. However, owing to the scarcity of published literature on Saudi homes, American employed mothers were included in the study to provide a baseline. With the ongoing transformations in women’s role in Saudi Arabia, there is a perception that traditional home designs may not afford the appropriate sense of control inside the home. Saudi Arabia has numerous interacting layers of socio-cultural-religious forces that affect residential design, and understanding the moderating role of the Saudi home is vital to the ongoing national policy transition on women. The study investigated one narrow, albeit critical, influence of home design on ones sense of control – direct visual and physical accessibility between sets of rooms. Ten subjects, five Saudis and five American, examined visual and physical access between 171 room sets, and provided qualitative responses on how each access influences their sense of control. Three main themes emerged, with potential effects on control: 1- Openness, 2- Proximity, and 3- Separation. Data suggest that although the Saudi home is a substantially more complex setting than the American ones, a class of spaces that can be termed as ‘Neutral Rooms’ serving as cultural separators may represent the ideal solution for optimizing sense of control, without ignoring cultural-religious traditions, during the transition of the Saudi women.

Keywords: direct physical accessibility, home environment, sense of control, visual accessibility, working mothers

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Authors: Nizar Jawad Hadi, Sajad Abd Alabbas

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Because of their ability to encapsulate and release drugs in a controlled manner, microspheres fabricated from polymer emulsions using microfluidic devices have shown promise for drug delivery applications. In this study, the effects of velocity, density, viscosity, and surface tension, as well as channel diameter, on microsphere generation were investigated using Fluent Ansys software. The software was programmed with the physical properties of the polymer emulsion such as density, viscosity and surface tension. Simulation will then be performed to predict fluid flow and microsphere production and improve the design of drug delivery applications based on changes in these parameters. The effects of capillary and Weber numbers are also studied. The results of the study showed that the size of the microspheres can be controlled by adjusting the speed and diameter of the channel. Narrower microspheres resulted from narrower channel widths and higher flow rates, which could improve drug delivery efficiency, while smaller microspheres resulted from lower interfacial surface tension. The viscosity and density of the polymer emulsion significantly affected the size of the microspheres, ith higher viscosities and densities producing smaller microspheres. The loading and drug release properties of the microspheres created with the microfluidic technique were also predicted. The results showed that the microspheres can efficiently encapsulate drugs and release them in a controlled manner over a period of time. This is due to the high surface area to volume ratio of the microspheres, which allows for efficient drug diffusion. The ability to tune the manufacturing process using factors such as speed, density, viscosity, channel diameter, and surface tension offers a potential opportunity to design drug delivery systems with greater efficiency and fewer side effects.

Keywords: polymer emulsion, microspheres, numerical simulation, microfluidic device

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Authors: Said Abdirasak Abidrahman, Ibrahim Mohamed

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Background: Urinary Tract Infections (UTIs) are the commonest infections described among diabetes mellitus patients. More often, empirical antimicrobial therapy is initiated before the laboratory results are made available with minimal treatment success. The knowledge of the etiology and antibiotic susceptibility patterns of the organisms causing urinary tract infections among diabetes mellitus patients remains scarce, despite its vitality. This study sought to determine the prevalence, bacteria species, and drug susceptibility patterns of common causes of urinary tract infections among diabetes mellitus patients attending Bosaso health centers. Materials and methods: We conducted a cross-sectional study involving adult diabetic patients at Bosaso health centers between the months of May and July 2020. Laboratory assay of mid-stream urine samples was done to isolate bacteria causes of UTIs. These were biochemically identified using Gram stain, Kligler iron agar (KIA), Indole test, citrate, urea, coagulase, catalase, motility agar, and lysine iron agar. Their antibiotic susceptibility pattern for the isolated organisms was made for Ampicillin 10μg, Ciprofloxacin 5μg, Cotrimoxazole 25μg, Gentamycin 10μg, Ceftriaxone 10μg, and determined using the Kirby Bauer Disc Diffusion method. Results: Of 177 participants, 69 (39.0%) were males and 108 (61.0%) were females. Their mean age was 33.1 years (range; 18-67 years). Of these, 14.7% (26/177) of the samples revealed significant growth (>= 105 CFU/mL) giving a prevalence of 14.9 % (95% CI: 10.6 to 16.3). The organisms isolated were Escherichia coli -50% (N=13), Klebsiella pneumonia 30.8% (N=8), Staphylococcus aureus 15.4% (N=4), and unidentified organism 3.8% (N=1), and these were associated with such socio-demographic factors like history of catheterization and sexual activity. Antibiotic susceptibility to the commonly used agents for treating UTIs indicated higher sensitivity to Gentamicin and Ceftriaxone.

Keywords: antimicrobials, bacteria, urinary tract infections, diabetes

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Authors: S. Reshma Reghu, Shiburaj Sugathan, T. G. Nandu, K. B. Ramesh Kumar, Mathew Dan

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Bacterial diseases are considered to be one of the most prevalent health hazards in the developing world and many bacteria are becoming resistant to existing antibiotics making the treatment ineffective. Thus, it is necessary to find novel targets and develop new antibacterial drugs with a novel mechanism of action. The process of bacterial cell division is a novel and attractive target for new antibacterial drug discovery. FtsZ, a homolog of eukaryotic tubulin, is the major protein of the bacterial cell division machinery and is considered as an important antibacterial drug target. Zingiberaceae, the Ginger family consists of aromatic herbs with creeping rhizomes. Many of these plants have antimicrobial properties.This study aimed to determine the anti-bacterial activity of selected Zingiberaceous plants by targeting bacterial cell division protein, FtsZ. Essential oils and methanol extracts of Amomum ghaticum, Alpinia galanga, Kaempferia galanga, K. rotunda, and Zingiber officinale were tested to find its antibacterial efficiency using disc diffusion method against authentic bacterial strains obtained from MTCC (India). Essential oil isolated from A.galanga and Z.officinale were further assayed for FtsZ inhibition assay following non-radioactive malachite green-phosphomolybdate assay using E. coli FtsZ protein obtained from Cytoskelton Inc., USA. Z.officinale essential oil possess FtsZ inhibitory property. A molecular docking study was conducted with the known bioactive compounds of Z. officinale as ligands with the E. coli FtsZ protein homology model. Some of the major constituents of this plant like catechin, epicatechin, and gingerol possess agreeable docking scores. The results of this study revealed that several chemical constituents in Ginger plants can be utilised as potential source of antibacterial activity and it can warrant further investigation through drug discovery studies.

Keywords: antibacterial, FtsZ, zingiberaceae, docking

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Authors: A. Aulinger, A. M. Backes, J. Bieser, V. Matthias, M. Quante

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High concentrations of particles pose a threat to human health. Thus, legal maximum concentrations of PM10 and PM2.5 in ambient air have been steadily decreased over the years. In central Europe, the inorganic species ammonium sulphate and ammonium nitrate make up a large fraction of fine particles. Many studies investigate the influence of emission reductions of sulfur- and nitrogen oxides on aerosol concentration. Here, we focus on the influence of ammonia (NH3) emissions. While emissions of sulphate and nitrogen oxides are quite well known, ammonia emissions are subject to high uncertainty. This is due to the uncertainty of location, amount, time of fertilizer application in agriculture, and the storage and treatment of manure from animal husbandry. For this study, we implemented a crop growth model into the SMOKE emission model. Depending on temperature, local legislation, and crop type individual temporal profiles for fertilizer and manure application are calculated for each model grid cell. Additionally, the diffusion from soils and plants and the direct release from open and closed barns are determined. The emission data was used as input for the Community Multiscale Air Quality (CMAQ) model. Comparisons to observations from the EMEP measurement network indicate that the new ammonia emission module leads to a better agreement of model and observation (for both ammonia and ammonium). Finally, the ammonia emission model was used to create emission scenarios. This includes emissions based on future European legislation, as well as a dynamic evaluation of the influence of different agricultural sectors on particle formation. It was found that a reduction of ammonia emissions by 50% lead to a 24% reduction of total PM2.5 concentrations during winter time in the model domain. The observed reduction was mainly driven by reduced formation of ammonium nitrate. Moreover, emission reductions during winter had a larger impact than during the rest of the year.

Keywords: ammonia, ammonia abatement strategies, ctm, seasonal impact, secondary aerosol formation

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Authors: Ahmad Umar, Ahmed A. Ibrahim, Mohsen A. Alhamami

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This study introduces a facile synthesis method for synthesizing reduced graphene oxide (rGO) nanosheets with surface decoration of polyaniline (PANI). The resultant rGO@PANI nanocomposite (NC) exhibit substantial potential as advanced electrode materials for high-performance supercapacitors. The strategic integration of PANI onto the rGO surface serves dual purposes, effectively mitigating the agglomeration of rGO films and augmenting their utility in supercapacitor applications. The PANI coating manifests a highly porous and nanosized morphology, fostering increased surface area and optimized mass transport by reducing diffusion kinetics. The nanosized structure of PANI contributes to the maximization of active sites, thereby bolstering the efficacy of the nanocomposites for diverse applications. The inherent conductive nature of the rGO surface significantly expedites electron transport, thereby amplifying the overall electrochemical performance of the nanocomposites. To systematically evaluate the influence of PANI concentration on the electrode performance, varying concentrations of PANI were incorporated. Notably, an elevated PANI concentration was found to enhance the response owing to the unique morphology of PANI. Remarkably, the 5% rGO@PANI NC emerged as the most promising candidate, demonstrating exceptional response characteristics with a specific capacitance of 314.2 F/g at a current density of 1 A/g. Furthermore, this catalyst exhibits outstanding long-term stability, retaining approximately 92% of its capacitance even after enduring 4000 cycles. This research underscores the significance of the synergistic integration of rGO and PANI in the design of high-performance supercapacitors. The elucidation of the underlying mechanisms governing the improved electrochemical properties contributes to the fundamental understanding of nanocomposite behavior, thereby paving the way for the rational design of next-generation energy storage materials.

Keywords: reduced graphene oxide, polyaniline, nanocomposites, supercapacitors, energy storage

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Authors: Ranadhir Roy

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Inverse problems arise in medical (molecular) imaging. These problems are characterized by large in three dimensions, and by the diffusion equation which models the physical phenomena within the media. The inverse problems are posed as a nonlinear optimization where the unknown parameters are found by minimizing the difference between the predicted data and the measured data. To obtain a unique and stable solution to an ill-posed inverse problem, a priori information must be used. Mathematical conditions to obtain stable solutions are established in Tikhonov’s regularization method, where the a priori information is introduced via a stabilizing functional, which may be designed to incorporate some relevant information of an inverse problem. Effective determination of the Tikhonov regularization parameter requires knowledge of the true solution, or in the case of optical imaging, the true image. Yet, in, clinically-based imaging, true image is not known. To alleviate these difficulties we have applied the penalty/modified barrier function (PMBF) method instead of Tikhonov regularization technique to make the inverse problems well-posed. Unlike the Tikhonov regularization method, the constrained optimization technique, which is based on simple bounds of the optical parameter properties of the tissue, can easily be implemented in the PMBF method. Imposing the constraints on the optical properties of the tissue explicitly restricts solution sets and can restore uniqueness. Like the Tikhonov regularization method, the PMBF method limits the size of the condition number of the Hessian matrix of the given objective function. The accuracy and the rapid convergence of the PMBF method require a good initial guess of the Lagrange multipliers. To obtain the initial guess of the multipliers, we use a least square unconstrained minimization problem. Three-dimensional images of fluorescence absorption coefficients and lifetimes were reconstructed from contact and noncontact experimentally measured data.

Keywords: constrained minimization, ill-conditioned inverse problems, Tikhonov regularization method, penalty modified barrier function method

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Authors: Xiaowei Zhang, Min Xu, Saeid Habibi, Fengjun Yan, Ryan Ahmed

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Recently, Electric Vehicles (EVs) have received extensive consideration since they offer a more sustainable and greener transportation alternative compared to fossil-fuel propelled vehicles. Lithium-Ion (Li-ion) batteries are increasingly being deployed in EVs because of their high energy density, high cell-level voltage, and low rate of self-discharge. Since Li-ion batteries represent the most expensive component in the EV powertrain, accurate monitoring and control strategies must be executed to ensure their prolonged lifespan. The Battery Management System (BMS) has to accurately estimate parameters such as the battery State-of-Charge (SOC), State-of-Health (SOH), and Remaining Useful Life (RUL). In order for the BMS to estimate these parameters, an accurate and control-oriented battery model has to work collaboratively with a robust state and parameter estimation strategy. Since battery physical parameters, such as the internal resistance and diffusion coefficient change depending on the battery state-of-life (SOL), the BMS has to be adaptive to accommodate for this change. In this paper, an extensive battery aging study has been conducted over 12-months period on 5.4 Ah, 3.7 V Lithium polymer cells. Instead of using fixed charging/discharging aging cycles at fixed C-rate, a set of real-world driving scenarios have been used to age the cells. The test has been interrupted every 5% capacity degradation by a set of reference performance tests to assess the battery degradation and track model parameters. As battery ages, the combined model parameters are optimized and tracked in an offline mode over the entire batteries lifespan. Based on the optimized model, a state and parameter estimation strategy based on the Extended Kalman Filter (EKF) and the relatively new Smooth Variable Structure Filter (SVSF) have been applied to estimate the SOC at various states of life.

Keywords: lithium-ion batteries, genetic algorithm optimization, battery aging test, parameter identification

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Authors: Martin C. Eze, Gao Min

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Lithium bis(trifluoromethanesulfonyl)imide (Li-TFSI) dopant is beneficial in improving the properties of 2,2′,7,7′-Tetrakis (N, N-di-p-methoxyphenylamino)-9,9′-spiro-bifluorene (Spiro-OMETAD) transport layer used in perovskite solar cells (PSCs). Properties such as electrical conductivity, band energy mismatch, and refractive index of Spiro-OMETAD layers are believed to play key roles in PSCs performance but only the dependence of electrical conductivity on Li-TFSI doping has been extensively studied. In this work, the effect of Li-TFSI doping level on highest occupied molecular orbital (HOMO) energy, electrical conductivity, and refractive index of Spiro-OMETAD film and PSC performance was demonstrated. The Spiro-OMETAD films were spin-coated at 4000 rpm for 30 seconds from solutions containing 73.4 mM of Spiro-OMeTAD, 23.6 mM of 4-tert-butylpyridine, 7.6 mM of tris(2-(1H-pyrazol-1-yl)-4-tert-butylpyridine) cobalt(III) tri[bis(trifluoromethane) sulfonimide] (FK209) dopant and Li-TFSI dopant varying from 37 to 62 mM in 1 ml of chlorobenzene. From ultraviolet photoelectron spectroscopy (UPS), ellipsometry, and 4-probe studies, the results show that films deposition from Spiro-OMETAD solution doped with 40 mM of Li-TFSI shows the highest electrical conductivity of 6.35×10-6 S/cm, the refractive index of 1.87 at 632.32 nm, HOMO energy of -5.22 eV and the lowest HOMO energy mismatch of 0.21 eV compared to HOMO energy of perovskite layer. The PSCs fabricated show the best power conversion efficiency, open-circuit voltage, and fill factor of 17.10 %, 1.1 V, and 70.12%, respectively, for devices based on Spiro-OMETAD solution doped with 40 mM of Li-TFSI. This study demonstrates that the optimum Spiro-OMETAD/ Li-TFSI doping ratio of 1.84 is the optimum doping level for Spiro-OMETAD layer preparation.

Keywords: electrical conductivity, homo energy mismatch, lithium bis(trifluoromethanesulfonyl)imide, power conversion efficiency, refractive index

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Authors: Amir Sattari, Mac Panah, Naeim Rashidfarokhi

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To enhance the mixing of fluid in a rectangular enclosure with a circular inlet and outlet, an energy-efficient approach is further investigated through computational fluid dynamics (CFD). Particle image velocimetry (PIV) measurements help confirm that the pulsation of the inflow velocity improves the mixing performance inside the enclosure considerably without increasing energy consumption. In this study, multiple CFD simulations with different turbulent models were performed. The results obtained were compared with experimental PIV results. This study investigates small-scale representations of flow patterns in a ventilated rectangular room. The objective is to validate the concept of an energy-efficient ventilation strategy with improved thermal comfort and reduction of stagnant air inside the room. Experimental and simulated results confirm that through pulsation of the inflow velocity, strong secondary vortices are generated downstream of the entrance wall-jet. The pulsatile inflow profile promotes a periodic generation of vortices with stronger eddies despite a relatively low inlet velocity, which leads to a larger boundary layer with increased kinetic energy in the occupied zone. A real-scale study was not conducted; however, it can be concluded that a constant velocity inflow profile can be replaced with a lower pulsated flow rate profile while preserving the mixing efficiency. Among the turbulent CFD models demonstrated in this study, SST-kω is most advantageous, exhibiting a similar global airflow pattern as in the experiments. The detailed near-wall velocity profile is utilized to identify the wall-jet instabilities that consist of mixing and boundary layers. The SAS method was later applied to predict the turbulent parameters in the center of the domain. In both cases, the predictions are in good agreement with the measured results.

Keywords: CFD, PIV, pulsatile inflow, ventilation, wall-jet

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Authors: Xin Li

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The uncertainty and the complexity of the urban environment combining with the threat of climate change are contributing factors to the vulnerability in multiple-dimensions in Chinese megacities, especially in Shanghai. The urban area occupied high valuable technological infrastructure and density buildings is under the threats of climate change and can provide insufficient ecological service to remain the trade-off on urban sustainable development. Urban ecological-based adaptation (UEbA) combines practices and theoretical work and integrates ecological services into multiple-layers of urban environment planning in order to reduce the impact of the complexity and uncertainty. To understand and to respond to the challenges in the urban level, this paper considers Shanghai as the research objective. It is necessary that its urban adaptation strategies should be reflected and contain the concept and knowledge of EbA. In this paper, we firstly use software to illustrates the visualizing patterns and trends of UEBA research in the current 10 years. Specifically, Citespace software was used for interpreting the significant hubs, landmarks points of peer-reviewed literature on the context of ecological service research in recent 10 years. Secondly, 135 evidence-based EbA literature were reviewed for categorizing the methodologies and framework of evidence-based EbA by the systematic map protocol. Finally, a conceptual framework combined with culture, economic and social components was developed in order to assess the current adaptation strategies in Shanghai. This research founds that the key to reducing urban vulnerability does not only focus on co-benefit arguments but also should pay more attention to the concept of trade-off. This research concludes that the designed framework can provide key knowledge and indicates the essential gap as a valuable tool against climate variability in the process of urban adaptation in Shanghai.

Keywords: urban ecological-based adaptation, climate change, sustainable development, climate variability

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Authors: Martins A. Adefisoye, Mpaka Lindelwa, Fadare Folake, Anthony I. Okoh

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Evolution and rapid dissemination of antibiotic resistance from one ecosystem to another has been responsible for wide-scale epidemic and endemic spreads of multi-drug resistance pathogens. This study assessed the prevalence of Enterobacteriaceae in different environmental samples, including river water, hospital effluents, abattoir wastewater, animal rectal swabs and faecal droppings, soil, and vegetables, using standard microbiological procedure. The identity of the isolates were confirmed using matrix-assisted laser desorption ionization-time of flight mass spectrophotometry (MALDI-TOF) while the isolates were profiled for resistance against a panel of 16 antibiotics using disc diffusion (DD) test, and the occurrence of resistance genes (ARG) was determined by polymerase chain reactions (PCR). Enterobacteriaceae counts in the samples range as follows: river water 4.0 × 101 – 2.0 × 104 cfu/100 ml, hospital effluents 1.5 × 103 – 3.0 × 107 cfu/100 ml, municipal wastewater 2.3 × 103 – 9.2 × 104 cfu/100 ml, faecal droppings 3.0 × 105 – 9.5 × 106 cfu/g, animal rectal swabs 3.0 × 102 – 2.9 × 107 cfu/ml, soil 0 – 1.2 × 105 cfu/g and vegetables 0 – 2.2 × 107 cfu/g. Of the 700 randomly selected presumptive isolates subjected to MALDI-TOF analysis, 129 (18.4%), 68 (9.7%), 67 (9.5%), 41 (5.9%) were E. coli, Klebsiella spp., Enterobacter spp., and Citrobacter spp. respectively while the remaining isolates belong to other genera not targeted in the study. The DD test shows resistance ranging between 91.6% (175/191) for cefuroxime and (15.2%, 29/191) for imipenem The predominant multiple antibiotic resistance phenotypes (MARP), (GM-AUG-AP-CTX-CXM-CIP-NOR-NI-C-NA-TS-T-DXT) occurred in 9 Klebsiella isolates. The multiple antibiotic resistance indices (MARI) the isolates (range 0.17–1.0) generally showed >95% had MARI above the 0.2 thresholds, suggesting that most of the isolates originate from high-risk environments with high antibiotic use and high selective pressure for the emergence of resistance. The associated ARG in the isolates include: bla TEM 61.9 (65), bla SHV 1.9 (2), bla OXA 8.6 (9), CTX-M-2 8.6 (9), CTX-M-9 6.7 (7), sul 2 26.7 (28), tet A 16.2 (17), tet M 17.1 (18), aadA 59.1 (62), strA 34.3 (36), aac(3)A 19.1 (20), (aa2)A 7.6 (8), and aph(3)-1A 10.5 (11). The results underscore the need for preventative measures to curb the proliferation of antibiotic-resistant bacteria including Enterobacteriaceae to protect public health.

Keywords: enterobacteriaceae, antibiotic-resistance, MALDI-TOF, resistance genes, MARP, MARI, public health

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Authors: Souvik Phadikar, Nidul Sinha, Rajdeep Ghosh

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In brainwaves research using electroencephalogram (EEG) signals, finding the most relevant and effective feature set for identification of activities in the human brain is a big challenge till today because of the random nature of the signals. The feature extraction method is a key issue to solve this problem. Finding those features that prove to give distinctive pictures for different activities and similar for the same activities is very difficult, especially for the number of activities. The performance of a classifier accuracy depends on this quality of feature set. Further, more number of features result in high computational complexity and less number of features compromise with the lower performance. In this paper, a novel idea of the selection of optimal feature set using a heuristically optimized deep autoencoder is presented. Using various feature extraction methods, a vast number of features are extracted from the EEG signals and fed to the autoencoder deep neural network. The autoencoder encodes the input features into a small set of codes. To avoid the gradient vanish problem and normalization of the dataset, a meta-heuristic search algorithm is used to minimize the mean square error (MSE) between encoder input and decoder output. To reduce the feature set into a smaller one, 4 hidden layers are considered in the autoencoder network; hence it is called Heuristically Optimized Deep Autoencoder (HO-DAE). In this method, no features are rejected; all the features are combined into the response of responses of the hidden layer. The results reveal that higher accuracy can be achieved using optimal reduced features. The proposed HO-DAE is also compared with the regular autoencoder to test the performance of both. The performance of the proposed method is validated and compared with the other two methods recently reported in the literature, which reveals that the proposed method is far better than the other two methods in terms of classification accuracy.

Keywords: autoencoder, brainwave signal analysis, electroencephalogram, feature extraction, feature selection, optimization

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Authors: Naila Safdar, Faria Riasat, Azra Yasmin

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Lychee is an emerging fruit crop in Pakistan. Two famous cultivars of lychee, Gola and Surakhi, were collected from Khanpur Orchard, Pakistan and their whole fruit (including peel, pulp and seed) was investigated for pomological features and therapeutic activities. Both cultivars differ in shape and size with Gola having large size (3.27cm length, 2.36cm width) and more flesh to seed ratio (8.65g). FTIR spectroscopy and phytochemical tests confirmed presence of different bioactive compounds like phenol, flavonoids, quinones, anthraquinones, tannins, glycosides, and alkaloids, in both lychee fruits. Atomic absorption spectroscopy indicated an increased amount of potassium, magnesium, sodium, iron, and calcium in Gola and Surakhi fruits. Small amount of trace metals, zinc and copper, were also detected in lychee fruit, while heavy metals lead, mercury, and nickel were absent. These two lychee cultivars were also screened for antitumor activity by Potato disc assay with maximum antitumor activity shown by aqueous extract of Surakhi seed (77%) followed by aqueous extract of Gola pulp (74%). Antimicrobial activity of fruit parts was checked by agar well diffusion method against six bacterial strains Enterococcus faecium, Enterococcus faecalis, Staphylococcus aureus, Bacillus subtilis, Bacillus sp. MB083, and Bacillus sp. MB141. Highest antimicrobial activity was shown by methanolic extract of Gola pulp (27mm ± 0.70) and seed (19.5mm ± 0.712) against Enterococcus faecalis. DPPH scavenging assay revealed highest antioxidant activity by aqueous extract of Gola peel (98.10%) followed by n-hexane extract of Surakhi peel (97.73%). Results obtained by reducing power assay also corroborated with the results of DPPH scavenging activity.

Keywords: antimicrobial evaluation, antitumor assay, gola, phytoconstituents, reactive oxygen species, Surakhi

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Authors: Marinna Madrid, Nabiha Saklayen, Marinus Huber, Nicolas Vogel, Christos Boutopoulos, Michel Meunier, Eric Mazur

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Delivering material into cells is important for a diverse range of biological applications, including gene therapy, cellular engineering and imaging. We present a plasmonic substrate for delivering membrane-impermeable material into cells at high throughput and high efficiency while maintaining cell viability. The substrate fabrication is based on an affordable and fast colloidal self-assembly process. When illuminated with a femtosecond laser, the light interacts with the electrons at the surface of the metal substrate, creating localized surface plasmons that form bubbles via energy dissipation in the surrounding medium. These bubbles come into close contact with the cell membrane to form transient pores and enable entry of membrane-impermeable material via diffusion. We use fluorescence microscopy and flow cytometry to verify delivery of membrane-impermeable material into HeLa CCL-2 cells. We show delivery efficiency and cell viability data for a range of membrane-impermeable cargo, including dyes and biologically relevant material such as siRNA. We estimate the effective pore size by determining delivery efficiency for hard fluorescent spheres with diameters ranging from 20 nm to 2 um. To provide insight to the cell poration mechanism, we relate the poration data to pump-probe measurements of micro- and nano-bubble formation on the plasmonic substrate. Finally, we investigate substrate stability and reusability by using scanning electron microscopy (SEM) to inspect for damage on the substrate after laser treatment. SEM images show no visible damage. Our findings indicate that self-assembled plasmonic substrates are an affordable tool for high-throughput, high-efficiency delivery of material into mammalian cells.

Keywords: femtosecond laser, intracellular delivery, plasmonic, self-assembly

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Authors: C. Sánchez de Rojas Candela, A. Riquelme, P. Rodrigo, M. D. Escalera-Rodríguez, B. Torres, J. Rams

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Selective laser melting is one of the most commonly used AM techniques. In it, a thin layer of metallic powder is deposited, and a laser is used to melt selected zones. The accumulation of layers, each one molten in the preselected zones, gives rise to the formation of a 3D sample with a nearly arbitrary design. To ensure that the properties of the final parts match those of the powder, all the process is carried out in an inert atmosphere, preferentially Ar, although this gas could be substituted. Ti6Al4V alloy is widely used in multiple industrial applications such as aerospace, maritime transport and biomedical, due to its properties. However, due to the demanding requirements of these applications, greater hardness and wear resistance are necessary, together with a better machining capacity, which currently limits its commercialization. To improve these properties, in this study, Selective Laser Melting (SLM) is used to manufacture Ti/TiN metal matrix composites with in-situ and ex-situ titanium nitride reinforcement where the scanning speed is modified (from 28.5 up to 65 mm/s) to study the influence of the processing parameters in SLM. A one-step method of nitriding the Ti6Al4V alloy is carried out to create in-situ TiN reinforcement in a reactive atmosphere and it is compared with ex-situ composites manufactured by previous mixture of both the titanium alloy powder and the ceramic reinforcement particles. The microstructure and mechanical properties of the different Ti/TiN composite materials have been analyzed. As a result, the existence of a similar matrix has been confirmed in in-situ and ex-situ fabrications and the growth mechanisms of the nitrides have been studied. An increase in the mechanical properties with respect to the initial alloy has been observed in both cases and related to changes in their microstructure. Specifically, a greater improvement (around 30.65%) has been identified in those manufactured by the in-situ method at low speeds although other properties such as porosity must be improved for their future industrial applicability.

Keywords: in-situ reinforcement, nitriding reaction, selective laser melting, titanium nitride

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Authors: Nishanthi N. S., Srikanth Vedantam

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Intracellular delivery of materials has always proved to be a challenge in research and therapeutic applications. Usually, vector-based methods, such as liposomes and polymeric materials, and physical methods, such as electroporation and sonoporation have been used for introducing nucleic acids or proteins. Reliance on exogenous materials, toxicity, off-target effects was the short-comings of these methods. Microinjection was an alternative process which addressed the above drawbacks. However, its low throughput had hindered its adoption widely. Mechanical deformation of cells by squeezing them through constriction channel can cause the temporary development of pores that would facilitate non-targeted diffusion of materials. Advantages of this method include high efficiency in intracellular delivery, a wide choice of materials, improved viability and high throughput. This cell squeezing process can be studied deeper by employing simple models and efficient computational procedures. In our current work, we present a finite sized dissipative particle dynamics (FDPD) model to simulate the dynamics of the cell flowing through a constricted channel. The cell is modeled as a capsule with FDPD particles connected through a spring network to represent the membrane. The total energy of the capsule is associated with linear and radial springs in addition to constraint of the fixed area. By performing detailed simulations, we studied the strain on the membrane of the capsule for channels with varying constriction heights. The strain on the capsule membrane was found to be similar though the constriction heights vary. When strain on the membrane was correlated to the development of pores, we found higher porosity in capsule flowing in wider channel. This is due to localization of strain to a smaller region in the narrow constriction channel. But the residence time of the capsule increased as the channel constriction narrowed indicating that strain for an increased time will cause less cell viability.

Keywords: capsule, cell squeezing, dissipative particle dynamics, intracellular delivery, microfluidics, numerical simulations

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Authors: Reza Miresmaeili, Asghar Heydari Astaraee, Fereshteh Dolati

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In the present study, an analytical model based on dislocation density model was developed to simulate grain refinement in surface mechanical attrition treatment (SMAT). The correlation between SMAT time and development in plastic strain on one hand, and dislocation density evolution, on the other hand, was established to simulate the grain refinement in SMAT. A dislocation density-based constitutive material law was implemented using VUHARD subroutine. A random sequence of shots is taken into consideration for multiple impacts model using Python programming language by utilizing a random function. The simulation technique was to model each impact in a separate run and then transferring the results of each run as initial conditions for the next run (impact). The developed Finite Element (FE) model of multiple impacts describes the coverage evolution in SMAT. Simulations were run to coverage levels as high as 4500%. It is shown that the coverage implemented in the FE model is equal to the experimental coverage. It is depicted that numerical SMAT coverage parameter is adequately conforming to the well-known Avrami model. Comparison between numerical results and experimental measurements for residual stresses and depth of deformation layers confirms the performance of the established FE model for surface engineering evaluations in SMA treatment. X-ray diffraction (XRD) studies of grain refinement, including resultant grain size and dislocation density, were conducted to validate the established model. The full width at half-maximum in XRD profiles can be used to measure the grain size. Numerical results and experimental measurements of grain refinement illustrate good agreement and show the capability of established FE model to predict the gradient microstructure in SMA treatment.

Keywords: dislocation density, grain refinement, severe plastic deformation, simulation, surface mechanical attrition treatment

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Authors: Murali Aarthy, Sanjeev Kumar Singh

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High risk human papillomaviruses are highly associated with the carcinoma of the cervix and the other genital tumors. Cervical cancer develops through the multistep process in which increasingly severe premalignant dysplastic lesions called cervical intraepithelial neoplastic progress to invasive cancer. The oncoprotein E7 of human papillomavirus expressed in the lower epithelial layers drives the cells into S-phase creating an environment conducive for viral genome replication and cell proliferation. The replication of the virus occurs in the terminally differentiating epithelium and requires the activation of cellular DNA replication proteins. To date, no suitable drug molecule is available to treat HPV infection whereas identification of potential drug targets and development of novel anti-HPV chemotherapies with unique mode of actions are expected. Hence, our present study aimed to identify the potential inhibitors analogous to EGCG, a green tea molecule which is considered to be safe to use for mammalian systems. A 3D similarity search on the natural small molecule library from natural product database using EGCG identified 11 potential hits based on their similarity score. The structure based docking strategies were implemented in the potential hits and the key interacting residues of protein with compounds were identified through simulation studies and binding free energy calculations. The conformational changes between the apoprotein and the complex were analyzed with the simulation and the results demonstrated that the dynamical and structural effects observed in the protein were induced by the compounds and indicated the dominance to the oncoprotein. Overall, our study provides the basis for the structural insights of the identified potential hits and EGCG and hence, the analogous compounds identified can be potent inhibitors against the HPV 16 E7 oncoprotein.

Keywords: EGCG, oncoprotein, molecular dynamics simulation, analogues

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