Search results for: molecular mechanics

Authors: Yansong Zhang, Xueyuan Li, Junjie Zhou, Xufeng Yin, Shihua Yuan, Shuxian Liu

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Aiming at the verification of control algorithms for skid-steering vehicles, a vehicle simulation model of 6×6 electric skid-steering unmanned vehicle was established based on Trucksim and Simulink. The original transmission and steering mechanism of Trucksim are removed, and the electric skid-steering model and a closed-loop controller for the vehicle speed and yaw rate are built in Simulink. The simulation results are compared with the ones got by theoretical formulas. The results show that the predicted tire mechanics and vehicle kinematics of Trucksim-Simulink simulation model are closed to the theoretical results. Therefore, it can be used as an effective approach to study the dynamic performance and control algorithm of skid-steering vehicle. In this paper, a method of motion control based on feed forward control is also designed. The simulation results show that the feed forward control strategy can make the vehicle follow the target yaw rate more quickly and accurately, which makes the vehicle have more maneuverability.

Keywords: skid-steering, Trucksim-Simulink, feedforward control, dynamics

Procedia PDF Downloads 324

Authors: A. Adelhafidhi, I. M. Babaghayou, S. F. Chabira, M. Sebaa

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This study deals with the photodegradation of unformulated polyethylene films for greenhouse covering. The UV range of solar light appears as the most deleterious factor of plastic degradation in outdoor exposure. The reasons of this photosensitivity are structural defects which are light-absorbing. The use of FTIR as an investigation tool has revealed that the material reacts with surrounding oxygen via a photooxidation process. Although the photochemical process is quite complex, it appears through this study than crosslinking and chain scissions are the most important events taking place during aging These two key reactions change irremediably the average molecular weight affecting thus drastically the mechanical properties and reducing, in the same way, the service lifetime of the films.

Keywords: polyethylene, films, unformulated, FTIR, ageing

Procedia PDF Downloads 368

Authors: Jesús A. Pérez, Sam Coppieters, Dimitri Debruyne

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In the past decade, the use of digital image correlation (DIC) techniques has increased significantly in the area of experimental mechanics, especially for materials behavior characterization. This non-contact tool enables full field displacement and strain measurements over a complete region of interest. The DIC algorithm requires a random contrast pattern on the surface of the specimen in order to perform properly. To create this pattern, the specimen is usually first coated using a white matt paint. Next, a black random speckle pattern is applied using any suitable method. If the applied paint coating is too thick, its top surface may not be able to exactly follow the deformation of the specimen, and consequently, the strain measurement might be underestimated. In the present article, a study of the influence of the paint thickness on the strain underestimation is performed for different strain levels. The results are then compared to typical paint coating thicknesses applied by experienced DIC users. A slight strain underestimation was observed for paint coatings thicker than about 30μm. On the other hand, this value was found to be uncommonly high compared to coating thicknesses applied by DIC users.

Keywords: digital image correlation, paint coating thickness, strain

Procedia PDF Downloads 515

Authors: Anik Barua, Rabiul Hossain, Labonno Barua, Rashadul Hossain, Nurul Absar

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Background: Globally, the burden of cancer is increasing consistently. Modern cancer therapies include lots of toxicity in the non-targeted organs reducing the life expectancy of the patients. Hence, scientists are trying to seek noble compounds from natural sources to treat cancer. Objectives: The objectives of the present study are to evaluate the phytochemicals, in vitro antioxidants, and in vivo and in silico anticancer study of various solvent fractions of Tinospora cordifolia (Willd.). Methodology: In this experiment, standard quantitative and qualitative assay methods were used to analyze the phytochemicals. The antioxidant activity was measured using the DPPH and ABTS scavenging methods. The in vivo antitumor activity is evaluated against Ehrlich ascites carcinoma (EAC) cell bearing in Swiss albino mice. In-silico ADME/T and molecular docking study were performed to assess the potential of stated phytochemicals against Transcription Factor STAT3b/DNA Complex of adenocarcinoma. Findings: Phytochemical screening confirmed the presence of flavonoids, alkaloids, glycosides, tannins, and carbohydrates. A significant amount of phenolic (20.19±0.3 mg/g GAE) and flavonoids (9.46±0.18 mg/g GAE) were found in methanolic extract in quantitative screening. Tinospora cordifolia methanolic extract showed promising DPPH and ABTS scavenging activity with the IC50 value of 1222.99 µg/mL and 1534.34 µg/mL, respectively, which was concentration dependent. In vivo anticancer activity in EAC cell-bearing mice showed significant (P < 0.05) percent inhibition of cell growth (60.12±1.22) was found at the highest dose compared with standard drug 5-Fluorouracil (81.18±1.28). Forty-two phytochemicals exhibit notable pharmacokinetics properties and passed drug-likeness screening tests in silico. In molecular docking study, (25S)-3Beta-acetoxy-5-alpha-22-beta-spirost-9(11)-en-12-beta-ol showed docking score (-8.5 kJ/mol) with significant non-bonding interactions with target enzyme. Conclusions: The results were found to be significant and confirmed that the methanolic extract of Tinospora cordifolia has remarkable antitumor activity with antioxidant potential. The Tinospora cordifolia methanolic extract may be considered a potent anticancer agent for advanced research.

Keywords: anticancer, antioxidant, Tinospora cordifolia, EAC cell

Procedia PDF Downloads 133

Authors: Tejeet Singh, Ishvneet Singh, Vinay Gupta

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The present study focussed on carrying out the creep analysis in an isotropic thick-walled composite cylindrical pressure vessel composed of aluminium matrix reinforced with silicon-carbide in particulate form. The creep behaviour of the composite material has been described by the threshold stress based creep law. The value of stress exponent appearing in the creep law was selected as 3, 5 and 8. The constitutive equations were developed using well known von-Mises yield criteria. Models were developed to find out the distributions of creep stresses and strain rate in thick-walled composite cylindrical pressure vessels under internal pressure. In order to obtain the stress distributions in the cylinder, the equilibrium equation of the continuum mechanics and the constitutive equations are solved together. It was observed that the radial stress, tangential stress and axial stress increases along with the radial distance. The cross-over was also obtained almost at the middle region of cylindrical vessel for tangential and axial stress for different values of stress exponent. The strain rates were also decreasing in nature along the entire radius.

Keywords: creep, composite, cylindrical vessel, internal pressure

Procedia PDF Downloads 577

Authors: Seyyed Ershad Moradi, Javad Khodaveisi, Atefeh Nasrollahpour

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In this study, the highly ordered mesoporous carbon molecular sieve with high surface area and pore volume have been synthesized and modified by TiO₂ doping. The titanium oxide modified mesoporous carbon (Ti-OMC) was characterized by scanning electron microscope (SEM), BET surface area, DRS also XRD analysis (low and wide angle). Degradation experiments were conducted in batch mode with the variables such as amount of contact time, initial solution concentration, and solution pH. The optimal conditions for the degradation of methyl red (MR) were 100 mg/L dye concentration, pH of 7, and 0.12 mg/L of TiO₂ modified mesoporous carbon photocatalyst dosage.

Keywords: mesoporous carbon, photodegradation, surface modification, titanium oxide

Procedia PDF Downloads 195

Authors: Bayu Anggara, Arita Dewi Nugrahini, Didik Purwadi

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Dry sorting workstation needs labor to produce green tea in Gambung Tea Factory. Observation results show that there is labor who are not working at the moment and doing overtime jobs to meet production targets. The measurement of the level of labor effectiveness has never been done before. The purpose of this study is to determine the level of labor effectiveness and provide recommendations for improvement based on the results of the Pareto diagram and Ishikawa diagram. The method used to measure the level of labor effectiveness is Overall Labor Effectiveness (OLE). OLE had three indicators which are availability, performance, and quality. Recommendations are made based on the results of the Pareto diagram and Ishikawa diagram for indicators that do not meet world standards. Based on the results of the study, the OLE value was 68.19%. Recommendations given to improve labor performance are adding mechanics, rescheduling rest periods, providing special training for labor, and giving rewards to labor. Furthermore, the recommendations for improving the quality of labor are procuring water content measuring devices, create material standard policies, and rescheduling rest periods.

Keywords: Ishikawa diagram, labor effectiveness, OLE, Pareto diagram

Procedia PDF Downloads 230

Authors: Hanouf A. S. Al Nuwaysir, Nadine Moubayed, Abir Ben Bacha, Islem Abid

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Consumption of waste water continues to cause significant problems for human health in both developed and developing countries. Many regulations have been implied by different world authorities controlling water quality for the presence of coliforms used as standard indicators of water quality deterioration and historically leading health protection concept. In this study, the European directive for the detection of Escherichia coli, ISO 9308-1, was applied to examine and monitor coliforms in water samples collected from Wadi Hanifa and neighboring wells, Riyadh governorate, kingdom of Saudi Arabia, which is used for irrigation and industrial purposes. Samples were taken from different locations for 8 months consecutively, chlorine concentration ranging from 0.1- 0.4 mg/l, was determined using the DPD FREE CHLORINE HACH kit. Water samples were then analyzed following the ISO protocol which relies on the membrane filtration technique (0.45µm, pore size membrane filter) and a chromogenic medium TTC, a lactose based medium used for the detection and enumeration of total coliforms and E.coli. Data showed that the number of bacterial isolates ranged from 60 to 300 colonies/100ml for well and surface water samples respectively; where higher numbers were attributed to the surface samples. Organisms which apparently ferment lactose on TTC agar plates, appearing as orange colonies, were selected and additionally cultured on EMB and MacConkey agar for a further differentiation among E.coli and coliform bacteria. Two additional biochemical tests (Cytochrome oxidase and indole from tryptophan) were also investigated to detect and differentiate the presence of E.coli from other coliforms, E. coli was identified in an average of 5 to 7colonies among 25 selected colonies.On the other hand, a more rapid, specific and sensitive analytical molecular detection namely single colony PCR was also performed targeting hha gene to sensitively detect E.coli, giving more accurate and time consuming identification of colonies considered presumptively as E.coli. Comparative methodologies, such as ultrafiltration and direct DNA extraction from membrane filters (MoBio, Grermany) were also applied; however, results were not as accurate as the membrane filtration, making it a technique of choice for the detection and enumeration of water coliforms, followed by sufficiently specific enzymatic confirmatory stage.

Keywords: coliform, cytochrome oxidase, hha primer, membrane filtration, single colony PCR

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Authors: K. Graniczkowska, N. Beloglazova, S. De Saeger

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The threat of synthetic drugs is one of the most significant current drug problems worldwide. The use of drugs of abuse has increased dramatically during the past three decades. Among others, Amphetamine-Type Stimulants (ATS) are globally the second most widely used drugs after cannabis, exceeding the use of cocaine and heroin. ATS are potent central nervous system (CNS) stimulants, capable of inducing euphoric static similar to cocaine. Recreational use of ATS is widespread, even though warnings of irreversible damage of the CNS were reported. ATS pose a big problem and their production contributes to the pollution of the environment by discharging big volumes of liquid waste to sewage system. Therefore, there is a demand to develop robust and sensitive sensors that can detect ATS and their intermediates in environmental water samples. A rapid and simple test is required. Analysis of environmental water samples (which sometimes can be a harsh environment) using antibody-based tests cannot be applied. Therefore, molecular imprinted polymers (MIPs), which are known as synthetic antibodies, have been chosen for that approach. MIPs are characterized with a high mechanical and thermal stability, show chemical resistance in a broad pH range and various organic or aqueous solvents. These properties make them the preferred type of receptors for application in the harsh conditions imposed by environmental samples. To the best of our knowledge, there are no existing MIPs-based sensors toward amphetamine and its intermediates. Also not many commercial MIPs for this application are available. Therefore, the aim of this study was to compare different techniques to obtain MIPs with high specificity towards ATS and characterize them for following use in a sensing unit. MIPs against amphetamine and its intermediates were synthesized using a few different techniques, such as electro-, thermo- and UV-initiated polymerization. Different monomers, cross linkers and initiators, in various ratios, were tested to obtain the best sensitivity and polymers properties. Subsequently, specificity and selectivity were compared with commercially available MIPs against amphetamine. Different linkers, such as lipoic acid, 3-mercaptopioponic acid and tyramine were examined, in combination with several immobilization techniques, to select the best procedure for attaching particles on sensor surface. Performed experiments allowed choosing an optimal method for the intended sensor application. Stability of MIPs in extreme conditions, such as highly acidic or basic was determined. Obtained results led to the conclusion about MIPs based sensor applicability in sewage system testing.

Keywords: amphetamine type stimulants, environment, molecular imprinted polymers, MIPs, sensor

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Authors: Shamik Hazra, Sushanta Mitra, Ashis Sen

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Despite growing interest of microparticle manipulation in non-Newtonian fluids, combined effect of viscoelasticity and shear thinning on particle lateral position is not well understood. We performed experiments with rigid microparticles of 15 µm diamater in popular Shear thinning viscoelastic (STVE) liquid poyethylene oxide (PEO) of different molecular weights (MW) and concentrations (c), for Reynolds number (Re) < 1. Microparticles in an STVE liquid revealed four different migration regimes: original streamline (OS), bimodal (BM), centre migration (CM) and defocusing (DF), depending upon the Re and c and interplay of different forces is also elucidated. Our investigation will be helpful to select proper polymer concentration to achieve desired particle focusing inside microchannel.

Keywords: lateral migration, microparticle, polyethylene oxide, shear thinning, viscoelasticity

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Authors: Esmael Makarian, Ayub Elyasi, Fatemeh Saberi, Olusegun Stanley Tomomewo

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Rock mechanical investigation is one of the most crucial activities in underground operations, especially in surveys related to hydrocarbon exploration and production, geothermal reservoirs, energy storage, mining, and geotechnics. There is a wide range of traditional methods for driving, collecting, and analyzing rock mechanics data. However, these approaches may not be suitable or work perfectly in some situations, such as fractured zones. Cutting-edge technologies have been provided to solve and optimize the mentioned issues. Internet of Things (IoT), Edge, and Cloud Computing technologies (ECt & CCt, respectively) are among the most widely used and new artificial intelligence methods employed for geomechanical studies. IoT devices act as sensors and cameras for real-time monitoring and mechanical-geological data collection of rocks, such as temperature, movement, pressure, or stress levels. Structural integrity, especially for cap rocks within hydrocarbon systems, and rock mass behavior assessment, to further activities such as enhanced oil recovery (EOR) and underground gas storage (UGS), or to improve safety risk management (SRM) and potential hazards identification (P.H.I), are other benefits from IoT technologies. EC techniques can process, aggregate, and analyze data immediately collected by IoT on a real-time scale, providing detailed insights into the behavior of rocks in various situations (e.g., stress, temperature, and pressure), establishing patterns quickly, and detecting trends. Therefore, this state-of-the-art and useful technology can adopt autonomous systems in rock mechanical surveys, such as drilling and production (in hydrocarbon wells) or excavation (in mining and geotechnics industries). Besides, ECt allows all rock-related operations to be controlled remotely and enables operators to apply changes or make adjustments. It must be mentioned that this feature is very important in environmental goals. More often than not, rock mechanical studies consist of different data, such as laboratory tests, field operations, and indirect information like seismic or well-logging data. CCt provides a useful platform for storing and managing a great deal of volume and different information, which can be very useful in fractured zones. Additionally, CCt supplies powerful tools for predicting, modeling, and simulating rock mechanical information, especially in fractured zones within vast areas. Also, it is a suitable source for sharing extensive information on rock mechanics, such as the direction and size of fractures in a large oil field or mine. The comprehensive review findings demonstrate that digital transformation through integrated IoT, Edge, and Cloud solutions is revolutionizing traditional rock mechanical investigation. These advanced technologies have empowered real-time monitoring, predictive analysis, and data-driven decision-making, culminating in noteworthy enhancements in safety, efficiency, and sustainability. Therefore, by employing IoT, CCt, and ECt, underground operations have experienced a significant boost, allowing for timely and informed actions using real-time data insights. The successful implementation of IoT, CCt, and ECt has led to optimized and safer operations, optimized processes, and environmentally conscious approaches in underground geological endeavors.

Keywords: rock mechanical studies, internet of things, edge computing, cloud computing, underground surveys, geological operations

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Authors: Muhammad Zaman Shakir, Mingfa Yao, Zohaib Iqbal

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This study proposed four Jet fuel surrogate (S1, S2 S3, and 4) with careful selection of seven large hydrocarbon fuel components, ranging from C₉-C₁₆ of higher molecular weight and higher boiling point, adapting the standard molecular distribution size of the actual jet fuel. The surrogate was composed of seven components, including n-propyl cyclohexane (C₉H₁₈), n- propylbenzene (C₉H₁₂), n-undecane (C₁₁H₂₄), n- dodecane (C₁₂H₂₆), n-tetradecane (C₁₄H₃₀), n-hexadecane (C₁₆H₃₄) and iso-cetane (iC₁₆H₃₄). The skeletal jet fuel surrogate reaction mechanism was developed by two approaches, firstly based on a decoupling methodology by describing the C₄ -C₁₆ skeletal mechanism for the oxidation of heavy hydrocarbons and a detailed H₂ /CO/C₁ mechanism for prediction of oxidation of small hydrocarbons. The combined skeletal jet fuel surrogate mechanism was compressed into 128 species, and 355 reactions and thereby can be used in computational fluid dynamics (CFD) simulation. The extensive validation was performed for individual single-component including ignition delay time, species concentrations profile and laminar flame speed based on various fundamental experiments under wide operating conditions, and for their blended mixture, among all the surrogate, S1 has been extensively validated against the experimental data in a shock tube, rapid compression machine, jet-stirred reactor, counterflow flame, and premixed laminar flame over wide ranges of temperature (700-1700 K), pressure (8-50 atm), and equivalence ratio (0.5-2.0) to capture the properties target fuel Jet-A, while the rest of three surrogate S2, S3 and S4 has been validated for Shock Tube ignition delay time only to capture the ignition characteristic of target fuel S-8 & GTL, IPK and RP-3 respectively. Based on the newly proposed HyChem model, another four surrogate with similar components and composition, was developed and parallel validations data was used as followed for previously developed surrogate but at high-temperature condition only. After testing the mechanism prediction performance of surrogates developed by the decoupling methodology, the comparison was done with the results of surrogates developed by the HyChem model. It was observed that all of four proposed surrogates in this study showed good agreement with the experimental measurements and the study comes to this conclusion that like the decoupling methodology HyChem model also has a great potential for the development of oxidation mechanism for heavy alkanes because of applicability, simplicity, and compactness.

Keywords: computational fluid dynamics, decoupling methodology Hychem, jet fuel, surrogate, skeletal mechanism

Procedia PDF Downloads 137

Authors: A. V. Patil

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The microwave dielectric relaxation study of diethanolamine with triethanolamine binary mixture have been determined over the frequency range of 10 MHz to 20 GHz, at various temperatures using time domain reflectometry (TDR) method for 11 concentrations of the system. The present work reveals molecular interaction between same multi-functional groups [−OH and –NH2] of the alkanolamines (diethanolamine and triethanolamine) using different models such as Debye model, Excess model, and Kirkwood model. The dielectric parameters viz. static dielectric constant (ε0) and relaxation time (τ) have been obtained with Debye equation characterized by a single relaxation time without relaxation time distribution by the least squares fit method.

Keywords: diethanolamine, excess properties, kirkwood properties, time domain reflectometry, triethanolamine

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Authors: S. Ghammamy, M. Mirzaabdollahiha

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Quantum mechanical calculations of energies, geometries, and vibrational wavenumbers of fluorous 1,3-dion compounds are carried out using density functional theory (DFT/B3LYP) method with LANL2DZ basis sets. The calculated HOMO and LUMO energies show that charge transfer occurs in the molecules. The thermodynamic functions of fluorous 1,3-dion compounds have been performed at B3LYP/LANL2DZ basis sets. The theoretical spectrograms for F NMR spectra of fluorous 1,3-dion compounds have also been constructed. The F NMR nuclear shieldings of fluoride ligands in fluorous 1,3-dion compounds have been studied quantum chemical.

Keywords: density function theory, natural bond orbital, HOMO, LOMO, fluorous

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Authors: Izza Hidaya, Korichi Mourad

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Solvent extraction is an affective method for reduction of aromatic content of lube oil. Frequently with phenol, furfural, NMP(N-methyl pyrrolidone). The solvent power and selectivity can be further increased by using surfactant as additive which facilitate phase separation and to increase raffinate yield. The aromatics in lube oil were extracted at different temperatures (ranging from 333.15 to 343.15K) and different concentration of surfactant (ranging from 0.01 to 0.1% wt).The extraction temperature and the amount of sulfate lauryl éther de sodium In phenoll were investigated systematically in order to determine their optimum values. The amounts of aromatic, paraffinic and naphthenic compounds were determined using ASTM standards by measuring refractive index (RI), viscosity, molecular weight and sulfur content. It was found that using 0,01%wt. surfactant at 343.15K yields the optimum extraction conditions.

Keywords: extraction, lubricating oil, aromatics, hydrocarbons

Procedia PDF Downloads 521

Authors: Naza Djafarova, Tony Bates, Margaret Verkuyl, Leonora Zefi, Ozgur Turetken, Alex Ferworn, Mastrilli Paula, Daria Romaniuk, Kosha Bramesfeld, Anastasia Dimitriadou, Cheryl To

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Designing serious games for education is a challenging and resource-intensive effort. If a well-designed process that balances pedagogical principles with game mechanics is in place, it can help to simplify the design process of serious games and increase efficiency. Multidisciplinary teams involved in designing serious games can benefit tremendously from such a process in their endeavours to develop and implement these games at undergraduate and graduate levels. This paper presentation will outline research results on identified gaps within existing processes and frameworks and present an adapted process that emerged from the research. The research methodology was based on a survey, semi-structured interviews and workshops for testing the adapted process for game design. Based on the findings, the authors propose a simple process for the pre-production stage of serious game design that may help guide multidisciplinary teams in their work. This process was used to facilitate team brainstorming, and is currently being tested to assess if multidisciplinary teams find value in using it in their process of designing serious games.

Keywords: serious game-design, multidisciplinary team, game design framework, learning games, multidisciplinary game design process

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Authors: Anjali Roy, Mirza S. Baig

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Atherosclerosis is a chronic inflammatory disease characterized by the formation of lipid rich plaque enriched with necrotic core, modified lipid accumulation, smooth muscle cells, endothelial cells, leucocytes and macrophages. Macrophage foam cells play a critical role in the occurrence and development of inflammatory atherosclerotic plaque. Foam cells are the fat-laden macrophages in the initial stage atherosclerotic lesion formation. Foam cells are an indication of plaque build-up, or atherosclerosis, which is commonly associated with increased risk of heart attack and stroke as a result of arterial narrowing and hardening. The mechanisms that drive atherosclerotic plaque progression remain largely unknown. Dissecting the molecular mechanism involved in process of macrophage foam cell formation will help to develop therapeutic interventions for atherosclerosis. To investigate the mechanism, we studied the role of nitric oxide synthase 1(NOS1)-mediated nitric oxide (NO) on low-density lipoprotein (LDL) uptake by bone marrow derived macrophages (BMDM). Using confocal microscopy, we found that incubation of macrophages with NOS1 inhibitor, TRIM (1-(2-Trifluoromethylphenyl) imidazole) or L-NAME (N omega-nitro-L-arginine methyl ester) prior to LDL treatment significantly reduces the LDL uptake by BMDM. Further, addition of NO donor (DEA NONOate) in NOS1 inhibitor treated macrophages recovers the LDL uptake. Our data strongly suggest that NOS1 derived NO regulates LDL uptake by macrophages and foam cell formation. Moreover, we also checked proinflammatory cytokine mRNA expression through real time PCR in BMDM treated with LDL and copper oxidized LDL (OxLDL) in presences and absences of inhibitor. Normal LDL does not evoke cytokine expression whereas OxLDL induced proinflammatory cytokine expression which significantly reduced in presences of NOS1 inhibitor. Rapid NOS-1-derived NO and its stable derivative formation act as signaling agents for inducible NOS-2 expression in endothelial cells, leading to endothelial vascular wall lining disruption and dysfunctioning. This study highlights the role of NOS1 as critical players of foam cell formation and would reveal much about the key molecular proteins involved in atherosclerosis. Thus, targeting NOS1 would be a useful strategy in reducing LDL uptake by macrophages at early stage of disease and hence dampening the atherosclerosis progression.

Keywords: atherosclerosis, NOS1, inflammation, oxidized LDL

Procedia PDF Downloads 127

Authors: Hsiang-Ru Lin

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Cholesterol plays an essential role in the regulation of the progression of numerous important diseases including atherosclerosis and Alzheimer disease so the generation of suitable cholesterol-lowering reagents is urgent to develop. Liver X receptor (LXR) is a ligand-activated transcription factor whose natural ligands are cholesterols, oxysterols and glucose. Once being activated, LXR can transactivate the transcription action of various genes including CYP7A1, ABCA1, and SREBP1c, involved in the lipid metabolism, glucose metabolism and inflammatory pathway. Essentially, the upregulation of ABCA1 facilitates cholesterol efflux from the cells and attenuates the production of beta-amyloid (ABeta) 42 in brain so LXR is a promising target to develop the cholesterol-lowering reagents and preventative treatment of Alzheimer disease. Engelhardia roxburghiana is a deciduous tree growing in India, China, and Taiwan. However, its chemical composition is only reported to exhibit antitubercular and anti-inflammatory effects. In this study, four compounds, engelheptanoxides A, C, engelhardiol A, and B isolated from the root of Engelhardia roxburghiana were evaluated for their agonistic activity against LXR by the transient transfection reporter assays in the HepG2 cells. Furthermore, their interactive modes with LXR ligand binding pocket were generated by molecular modeling programs. By using the cell-based biological assays, engelheptanoxides A, C, engelhardiol A, and B showing no cytotoxic effect against the proliferation of HepG2 cells, exerted obvious LXR agonistic effects with similar activity as T0901317, a novel synthetic LXR agonist. Further modeling studies including docking and SAR (structure-activity relationship) showed that these compounds can locate in LXR ligand binding pocket in the similar manner as T0901317. Thus, LXR is one of nuclear receptors targeted by pharmaceutical industry for developing treatments of Alzheimer and atherosclerosis diseases. Importantly, the cell-based assays, together with molecular modeling studies suggesting a plausible binding mode, demonstrate that engelheptanoxides A, C, engelhardiol A, and B function as LXR agonists. This is the first report to demonstrate that the extract of Engelhardia roxburghiana contains LXR agonists. As such, these active components of Engelhardia roxburghiana or subsequent analogs may show important therapeutic effects through selective modulation of the LXR pathway.

Keywords: Liver X receptor (LXR), Engelhardia roxburghiana, CYP7A1, ABCA1, SREBP1c, HepG2 cells

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Authors: Arundhathi S., Poongodi R.

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Tumor-infiltrating lymphocytes (TILs) are indicative of the local immune response against tumor proliferation and metastasis. Emerging as a significant marker of immune reactivity, TILs are utilized to evaluate prognostic outcomes across various malignancies, including colon, ovarian, lung, bladder, and breast cancers. In breast cancer (BC), TILs are particularly relevant for assessing tumor response to therapy in both adjuvant and neoadjuvant settings, with a prominent role in triple-negative breast cancer (TNBC), where they have been associated with improved outcomes. As such, TILs are recognized as an independent marker of favorable prognosis in several tumor types, underscoring their potential as a tool in personalized cancer therapy.

Keywords: breast cancer, intratumoral TIL, stromal TIL, tumor infiltrating lymphocytes

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Authors: Daseul Lee, Jeong Jun Lee, Ok-Sang Jung

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Self-assembly of a series of ZnX2 (X- = Cl-, Br-, and I-) with 2,3-bis(4’-nicotinamidephenoxy)naphthalene (L) as a new bidentate pyridyl-donor ligand yields systematic metallacyclodimeric unit, [ZnX2L]2. The supramolecule constitutes a characteristically stacked forming both 1D suprachannels and cages. Weak C-H⋯π and inter-digitated π⋯π interactions are main driving forces in the formation of both suprachannels and cages. The slightly different features between the suprachannel and cage have been investigated by 1H NMR and TG analysis, which solvent quantitatively exchange within only suprachannels. Photo-unstable CH2I2 molecules are stabilized via capturing within suprachannels, which is monitored by UV-Vis spectroscopy. Furthermore, the photoluminescence intensity, from the chromophore naphthyl moiety of [ZnCl2L]2, gradually decreases with the addition of CH2I2. And washing off the CH2I2 by dichloromethane returned the PL intensity back to its approximately original signal.

Keywords: metallacyclodimer, suprachannel, π⋯π interaction, molecular recognition

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Authors: M. Gowri, E. K. Girija, V. Ganesh

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Background and Significance: Among the dental infections, inflammation and infection of the root canal are common among all age groups. Currently, the management of root canal infections involves cleaning the canal with powerful irrigants followed by intracanal medicament application. Though these treatments have been in vogue for a long time, root canal failures do occur. Treatment for root canal infections is limited due to the anatomical complexity in terms of small micrometer volumes and poor penetration of drugs. Thus, infections of the root canal seem to be a challenge that demands development of new agents that can eradicate C. albicans. Methodology: In the present study, we synthesized and screened silver-curcumin nanoparticle against Candida albicans. Detailed molecular studies were carried out with silver-curcumin nanoparticle on C. albicans pathogenicity. Morphological cell damage and antibiofilm activity of silver-curcumin nanoparticle on C. albicans was studied using scanning electron microscopy (SEM). Biochemical evidence for membrane damage was studied using flow cytometry. Further, the antifungal activity of silver-curcumin nanoparticle was evaluated in an ex vivo dentinal tubule infection model. Results: Screening data showed that silver-curcumin nanoparticle was active against C. albicans. Silver-curcumin nanoparticle exerted time kill effect and post antifungal effect. When used in combination with fluconazole or nystatin, silver-curcumin nanoparticle revealed a minimum inhibitory concentration (MIC) decrease for both drugs used. In-depth molecular studies with silver-curcumin nanoparticle on C. albicans showed that silver-curcumin nanoparticle inhibited yeast to hyphae (Y-H) conversion. Further, SEM images of C. albicans showed that silver-curcumin nanoparticle caused membrane damage and inhibited biofilm formation. Biochemical evidence for membrane damage was confirmed by increased propidium iodide (PI) uptake in flow cytometry. Further, the antifungal activity of silver-curcumin nanoparticle was evaluated in an ex vivo dentinal tubule infection model, which mimics human tooth root canal infection. Confocal laser scanning microscopy studies showed eradication of C. albicans and reduction in colony forming unit (CFU) after 24 h treatment in the infected tooth samples in this model. Conclusion: The results of this study can pave the way for developing new antifungal agents with well deciphered mechanisms of action and can be a promising antifungal agent or medicament against root canal infection.

Keywords: C. albicans, ex vivo dentine model, inhibition of biofilm formation, root canal infection, yeast to hyphae conversion inhibition

Procedia PDF Downloads 208

Authors: Tejeet Singh, Ishavneet Singh

Abstract:

The present study focused on carrying out the creep analysis in an isotropic thick-walled composite cylindrical pressure vessel composed of aluminum matrix reinforced with silicon-carbide in particulate form. The creep behavior of the composite material has been described by the threshold stress based creep law. The values of stress exponent appearing in the creep law were selected as 3, 5 and 8. The constitutive equations were developed using well known von-Mises yield criteria. Models were developed to find out the distributions of creep stress and strain rate in thick-walled composite cylindrical pressure vessels under internal pressure. In order to obtain the stress distributions in the cylinder, the equilibrium equation of the continuum mechanics and the constitutive equations are solved together. It was observed that the radial stress, tangential stress and axial stress increases along with the radial distance. The cross-over was also obtained almost at the middle region of cylindrical vessel for tangential and axial stress for different values of stress exponent. The strain rates were also decreasing in nature along the entire radius.

Keywords: steady state creep, composite, cylinder, pressure

Procedia PDF Downloads 420

Authors: Amir Razmjou, Elika Karbassi Yazdi

Abstract:

Several direct lithium extraction (DLE) technologies have been developed for Li extraction from different brines. Although laboratory studies showed that they can technically recover Li to 90%, challenges still remain in developing a sustainable process that can serve as a foundation for the lithium dependent low-carbon economy. There is a continuing quest for DLE technologies that do not need extensive pre-treatments, fewer materials, and have simplified extraction processes with high Li selectivity. Here, an overview of DLE technologies will be provided with an emphasis on the basic principles of the materials’ design for the development of membranes with nanochannels and nanopores with Li ion selectivity. We have used a variety of building blocks such as nano-clay, organic frameworks, Graphene/oxide, MXene, etc., to fabricate the membranes. Molecular dynamic simulation (MD) and density functional theory (DFT) were used to reveal new mechanisms by which high Li selectivity was obtained.

Keywords: lithium recovery, membrane, lithium selectivity, decarbonization

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Authors: Kerekoppa Puttaiah Bhatta Ramesha, Uday Kannegundla, Praseeda Mol, Lathika Gopalakrishnan, Jagish Kour Reen, Gourav Dey, Manish Kumar, Sakthivel Jeyakumar, Arumugam Kumaresan, Kiran Kumar M., Thottethodi Subrahmanya Keshava Prasad

Abstract:

Spermatozoa are the highly specialized transcriptionally and translationally inactive haploid male gamete. The understanding of proteome of sperm is indispensable to explore the mechanism of sperm motility and fertility. Though there is a large number of human sperm proteomic studies, in-depth proteomic information on Bos indicus spermatozoa is not well established yet. Therefore, we illustrated the profile of sperm proteome in indigenous cattle, Malnad gidda (Bos Indicus), using high-resolution mass spectrometry. In the current study, two semen ejaculates from 3 breeding bulls were collected employing the artificial vaginal method. Using 45% percoll purification, spermatozoa cells were isolated. Protein was extracted using lysis buffer containing 2% Sodium Dodecyl Sulphate (SDS) and protein concentration was estimated. Fifty micrograms of protein from each individual were pooled for further downstream processing. Pooled sample was fractionated using SDS-Poly Acrylamide Gel Electrophoresis, which is followed by in-gel digestion. The peptides were subjected to C18 Stage Tip clean-up and analyzed in Orbitrap Fusion Tribrid mass spectrometer interfaced with Proxeon Easy-nano LC II system (Thermo Scientific, Bremen, Germany). We identified a total of 6773 peptides with 28426 peptide spectral matches, which belonged to 1081 proteins. Gene ontology analysis has been carried out to determine the biological processes, molecular functions and cellular components associated with sperm protein. The biological process chiefly represented our data is an oxidation-reduction process (5%), spermatogenesis (2.5%) and spermatid development (1.4%). The highlighted molecular functions are ATP, and GTP binding (14%) and the prominent cellular components most observed in our data were nuclear membrane (1.5%), acrosomal vesicle (1.4%), and motile cilium (1.3%). Seventeen percent of sperm proteins identified in this study were involved in metabolic pathways. To the best of our knowledge, this data represents the first total sperm proteome from indigenous cattle, Malnad Gidda. We believe that our preliminary findings could provide a strong base for the future understanding of bovine sperm proteomics.

Keywords: Bos indicus, Malnad Gidda, mass spectrometry, spermatozoa

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Authors: B. M. Patil

Abstract:

Calcium Zirconate (CaZrO3) has high protonic conductivities at elevated temperature in water or hydrogen atmosphere. Undoped calcium zirconate acts as a p-type semiconductor in air. In this paper, we reported synthesis of CaZrO3 nanoparticles via modified molecular precursor method. The precursor calcium zirconium oxalate (CZO) was synthesized by exchange reaction between freshly generated aqueous solution of sodium zirconyl oxalate and calcium acetate at room temperature. The controlled pyrolysis of CZO in air at 700°C for one hour resulted in the formation nanocrystalline CaZrO3 powder. CaZrO3 obtained by the present method was characterized by Simultaneous thermogravimetry and differential thermogravimetry (TG-DTA), X-ray diffraction (XRD), infra-red spectroscopy and transmission electron microscopy (TEM). The pellets of synthesized CaZrO3 fabricated, sintered at 1000°C for 5 hr and tested as sensors for NO2 and NH3 gases.

Keywords: CaZrO3, CZO, NO2, NH3

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Authors: Mads H. Clausen

Abstract:

Plant cell walls are structurally complex and contain a larger number of diverse carbohydrate polymers. These plant fibers are a highly valuable bio-resource and the focus of food, energy and health research. We are interested in studying the interplay of plant cell wall carbohydrates with proteins such as enzymes, cell surface lectins and antibodies. However, detailed molecular level investigations of such interactions are hampered by the heterogeneity and diversity of the polymers of interest. To circumvent this, we target well-defined oligosaccharides with representative structures that can be used for characterizing protein-carbohydrate binding. The presentation will highlight chemical syntheses of plant cell wall oligosaccharides from our group and provide examples from studies of their interactions with proteins.

Keywords: oligosaccharides, carbohydrate chemistry, plant cell walls, carbohydrate-acting enzymes

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Authors: Wen Po Cheng, Chia Yun Chung, Ruey Fang Yu, Chao Feng Chen

Abstract:

The main objective of this research was to study the differences of aluminum hydrolytic products between two PACl preparation methods. These two methods were the acidification process of freshly formed amorphous Al(OH)₃ and the conventional alkalization process of aluminum chloride solution. According to Ferron test and ²⁷Al NMR analysis of those two PACl preparation procedures, the reaction rate constant (k) values and Al₁₃ percentage of acid addition process at high basicity value were both lower than those values of the alkaline addition process. The results showed that the molecular structure and size distribution of the aluminum species in both preparing methods were suspected to be significantly different at high basicity value.

Keywords: polyaluminum chloride, Al13, amorphous aluminum hydroxide, Ferron test

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Authors: Amani Tahat, Serdal Kirmizialtin

Abstract:

Trajectory fragment methods such as Markov State Models (MSM), Milestoning (MS) and Transition Path sampling are the prime choice of extending the timescale of all atom Molecular Dynamics simulations. In these approaches, a set of structures that covers the accessible phase space has to be chosen a priori using cluster analysis. Structural clustering serves to partition the conformational state into natural subgroups based on their similarity, an essential statistical methodology that is used for analyzing numerous sets of empirical data produced by Molecular Dynamics (MD) simulations. Local transition kernel among these clusters later used to connect the metastable states using a Markovian kinetic model in MSM and a non-Markovian model in MS. The choice of clustering approach in constructing such kernel is crucial since the high dimensionality of the biomolecular structures might easily confuse the identification of clusters when using the traditional hierarchical clustering methodology. Of particular interest, in the case of MS where the milestones are very close to each other, accurate determination of the milestone identity of the trajectory becomes a challenging issue. Throughout this work we present two cluster analysis methods applied to the cis–trans isomerism of dinucleotide AA. The choice of nucleic acids to commonly used proteins to study the cluster analysis is two fold: i) the energy landscape is rugged; hence transitions are more complex, enabling a more realistic model to study conformational transitions, ii) Nucleic acids conformational space is high dimensional. A diverse set of internal coordinates is necessary to describe the metastable states in nucleic acids, posing a challenge in studying the conformational transitions. Herein, we need improved clustering methods that accurately identify the AA structure in its metastable states in a robust way for a wide range of confused data conditions. The single linkage approach of the hierarchical clustering available in GROMACS MD-package is the first clustering methodology applied to our data. Self Organizing Map (SOM) neural network, that also known as a Kohonen network, is the second data clustering methodology. The performance comparison of the neural network as well as hierarchical clustering method is studied by means of computing the mean first passage times for the cis-trans conformational rates. Our hope is that this study provides insight into the complexities and need in determining the appropriate clustering algorithm for kinetic analysis. Our results can improve the effectiveness of decisions based on clustering confused empirical data in studying conformational transitions in biomolecules.

Keywords: milestoning, self organizing map, single linkage, structure clustering

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Authors: James Q. Feng

Abstract:

Pneumatic nebulizers (as variations based on the Collison nebulizer) have been widely used for producing fine aerosol droplets from a liquid material. As qualitatively described by many authors, the basic working principle of those nebulizers involves utilization of the negative pressure associated with an expanding gas jet to syphon liquid into the jet stream, then to blow and shear into liquid sheets, filaments, and eventually droplets. But detailed quantitative analysis based on fluid mechanics theory has been lacking in the literature. The purpose of present work is to investigate the nature of negative pressure distribution associated with compressible gas jet flow in the Collison nebulizer by a computational fluid dynamics (CFD) analysis, using an OpenFOAM® compressible flow solver. The value of the negative pressure associated with a gas jet flow is examined by varying geometric parameters of the jet expansion channel adjacent to the jet orifice outlet. Such an analysis can provide valuable insights into fundamental mechanisms in liquid aspiration process, helpful for effective design of the pneumatic atomizer in the Aerosol Jet® direct-write system for micro-feature, high-aspect-ratio material deposition in additive manufacturing.

Keywords: collison nebulizer, compressible gas jet flow, liquid aspiration, pneumatic atomization

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Authors: Edward Schwalb, Matthias Dehmer, Michael Schlenkrich, Farzaneh Taslimi, Ketron Mitchell-Wynne, Horen Kuecuekyan

Abstract:

We present a generalized feature extraction approach for supporting Machine Learning (ML) algorithms which perform tasks similar to Finite-Element Analysis (FEA). We report results for estimating the Head Injury Categorization (HIC) of vehicle engine compartments across various impact scenarios. Our experiments demonstrate that models learned using features derived with a simple discretization approach provide a reasonable approximation of a full simulation. We observe that Decision Trees could be as effective as Neural Networks for the HIC task. The simplicity and performance of the learned Decision Trees could offer a trade-off of a multiple order of magnitude increase in speed and cost improvement over full simulation for a reasonable approximation. When used as a complement to full simulation, the approach enables rapid approximate feedback to engineering teams before submission for full analysis. The approach produces mesh independent features and is further agnostic of the assembly structure.

Keywords: mechanical design validation, FEA, supervised decision tree, convolutional neural network.

Procedia PDF Downloads 141