Search results for: reactive molecular dynamics

Authors: Maslan Lamria, Ralph E. H. Sims, Tatang H. Soerawidjaja

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In increasing its self-sufficiency on transportation fuel, Indonesia is currently developing commercial production and use of drop-in biofuel (DBF) from vegetable oil. To maximize the level of success, it is necessary to get insights on how the implementation would develop as well as any important factors. This study assessed the dynamics of transition from existing fossil fuel system to a renewable fuel system, which involves the transition from existing biodiesel to projected DBF. A systems dynamics approach was applied and a model developed to simulate the dynamics of liquid biofuel transition. The use of palm oil feedstock was taken as a case study to assess the projected DBF implementation by 2045. The set of model indicators include liquid fuel self-sufficiency, liquid biofuel share, foreign exchange savings and green-house gas emissions reduction. The model outputs showed that supports on DBF investment and use play an important role in the transition progress. Given assumptions which include application of a maximum level of supports over time, liquid fuel self-sufficiency would be still unfulfilled in which palm biofuel contribution is 0.2. Thus, other types of feedstock such as algae and oil feedstock from marginal lands need to be developed synergically. Regarding support on DBF use, this study recommended that removal of fossil subsidy would be necessary prior to applying a carbon tax policy effectively.

Keywords: biofuel, drop-in biofuel, energy transition, liquid fuel

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Authors: Amin Abbasi, Fariborz Shekari, Seyed Bahman Mousavi

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Seed aging during storage is a complex biochemical and physiological processes that can lead to reduce seed germination. This phenomenon associated with increasing of total antioxidant activity during aging. To study the effects of hormones on seed aging, aged wheat seeds (control, 90 and 80% viabilities) were treated with GA3, Salicylic Acid, and paclobutrazol and antioxidant system were investigated as molecular biomarkers for seed vigor. The results showed that, seed priming treatment significantly affected germination percentage, normality seedling percentage, H2O2, MDA, CAT, APX, and GPX activates. Maximum germination percentage achieve in GA3 priming in control treatment. Germination percentage and normal seedling percentage increased in other GA3 priming treatment compared with other hormones. Also aging increased MDA, H2O2 content. MDA is considered sensitive marker commonly used for assessing membrane lipid peroxidation and H2O2result in toxicity to cellular membrane system and damages to plant cells. Amount of H2O2 and MDA declined in GA3 treatment. CAT, GPX and APX activities were reduced by increasing the aging time and at different levels of priming. The highest APX activity was observed in Salicylic Acid control treatment and the highest GPX and CAT activity was obtained in GA3 control treatment. The lowest MDA and H2O2 showed in GA3 control treatment, too. Hormone priming increased Antioxidant enzyme activity and decreased amount of reactive oxygen space and malondialdehyde (MDA) under aging treatment. Also, GA3 priming treatments have a significant effect on germination percentage and number of normal seedling. Generally aging seed, increase ROS and lipid peroxidation. Antioxidant enzymes activity of aged seeds increased after hormone priming.

Keywords: hormones priming, wheat, aging seed, antioxidant, lipid peroxidation

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Authors: Zain Ul Abdin, Mirza Aizaz Asim, Rao Sohail Ahmad Khan, Luqman Amrao, Fiaz Hussain, Hasooba Hira, Saqi Kosar Abbas

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The success of Integrated vector management programmes mainly depends on the correct identification of insect vector species involved in vector borne diseases. Based on molecular data the most important insect species involved as vectors for Zoonotic diseases in Pakistan were identified. The precise and accurate identification of such type of organism is only possible through molecular based techniques like “DNA barcoding”. Morphological species identification in insects at any life stage, is very challenging, therefore, DNA barcoding was used as a tool for rapid and accurate species identification in a wide variety of taxa across the globe and parallel studies revealed that DNA barcoding data can be effectively used in resolving taxonomic ambiguities, detection of cryptic diversity, invasion biology, description of new species etc. A comprehensive survey was carried out for the collection of insects (both adult and immature stages) in district Faisalabad, Pakistan and their DNA was extracted and mitochondrial cytochrome oxidase subunit I (COI-59) barcode sequences was used for molecular identification of immature and adult life stage.This preliminary research work opens new frontiers for developing sustainable insect vectors management programmes for saving lives of mankind from fatal diseases.

Keywords: zoonotic diseases, cytochrome oxidase, and insect vectors, CO1

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Authors: Ahsan R. Khokhar, Fizza Hassan

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Alkali-Silica Reaction (ASR) has been recognized as a potential cause of concrete degradation in the world since the 1940s. In Pakistan, mega hydropower structures like dams, weirs constructed from aggregates extracted from a local riverbed exhibited different levels of alkali-silica reactivity over an extended service period. The concrete expansion potential due to such aggregates has been categorized as slow-reactive. Apart from hydropower structures, ASR existence has been identified in the concrete structural elements of a Textile Mill building which used aggregates extracted from the nearby riverbed. The original structure of the Textile Mill was erected in the 80s with the addition of a textile ‘sizing and wrapping’ hall constructed in the 90s. In the years to follow, intensive spalling was observed in the structural members of the subject hall; enough to threat to the overall stability of the building. Limitations such as incomplete building data posed hurdles during the detailed structural investigation. The paper lists observations made while assessing the extent of damage and its effect on the building hall structure. Core testing and Petrographic tests were carried out as per the ASTM standards for strength degradation analysis followed by the identifying its root cause. Results confirmed significant structural strength reduction because of ASR which necessitated the formulation of an immediate re-strengthening solution. The paper also discusses the possible tracks of rehabilitative measures which are being adapted to stabilize the structure and seize further concrete expansion.

Keywords: Alkali-Silica Reaction (ASR), concrete strength degradation, damage assessment, damage evaluation

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Authors: Somayeh Akrami, Habib Onsori, Elham Tahmassebian

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Species of Anemone narcissiflora is belonged to Anemone genus of Ranunculaceae family. This species has two subspecies named narcissiflora and willdenowii which the latest is recorded in Iran in 2010. Some samples of A. narcissiflora is gathered from kuhkamar-zonouz region of East -Azerbaijan province, Iran to study the genetic diversity of the species by using RAPD molecular markers, and estimation of genetic diversity were evaluated with the using 10mer RAPD primers by PCR-RAPD method. 39 polymorphic bands were produced from the six primers used in this technique that the maximum band is related to the RP1 primer, the lowest band is related to the RP7 and the average band for all primers were 6.5 polymorphic bands. Cluster analysis of samples in done by UPGMA method in NTSYSpc 2.02 software. Dendrogram resulting from migrating bands showed that the studied samples can be divided into two groups. The first group includes samples with 1-2 flowers and the second group consists of two sub-groups which the first subgroup consists of samples with 3-5 flowers, and the second subgroup consists of samples with 6-7 flowers. The results of the comparison and analysis of the data obtained from RAPD technique and similarity matrix represents the genetic variation between collected samples. This study shows that RAPD markers can determine the polymorphisms between different genotypes of A. narcissiflora and their hybrids. So RAPD technique can serve as a suitable molecular method to determine the genetic diversity of samples.

Keywords: Anemone narcissiflora, genetic diversity, RAPD-PCR

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Authors: Hanane Belayachi, Sarra Bourahla, Amel Belayachi, Fadela Nemchi, Mostefa Belhakem

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The most used techniques to remove pollutants from wastewater are adsorption onto activated carbon (AC) and oxidation using a photocatalyst slurry. The aim of this work is to eliminate such drawbacks by combining AC and titanium dioxide (TiO₂) in a photocatalytically Regenerative Activated Carbon. Anatase titania was deposited on powder-activated carbon made from grape seeds by the impregnation method, and then the composite photocatalyst was employed for the removal of reactive black 5, which is an anionic azo dye, from water. The AGS/TiO₂ was characterized by BET, MEB, RDX and optical absorption spectroscopy. The BET surface area and the pore structure of composite photocatalysts (AGS/TiO₂) and activated grape seeds (AGS) were evaluated from nitrogen adsorption data at 77 K in relation to process conditions. Our results indicate that the photocatalytic activity of AGS/TiO₂ was much higher than single-phase titania. The adsorption equilibrium of reactive black 5 from aqueous solutions on the examined materials was investigated. Langmuir, Freundlich, and Redlich–Petersen models were fitted to experimental equilibrium data, and their goodness of fit is compared. The degradation kinetics fitted well to the Langmuir-Hinselwood pseudo first order rate low. The photocatalytic activity of AGS/TiO₂ was much higher than virgin TiO₂. Chemical oxygen demand (COD) removal was measured at regular intervals to quantify the mineralization of the dye. Above 96% mineralization was observed. These results suggest that UV-irradiated TiO₂ immobilized on activated carbon may be considered an adequate process for the treatment of diluted colored textile wastewater.

Keywords: activated carbon, pollutant, catalysis, TiO₂

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Authors: L. K. Davis

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The effects of the evolution force are observable in nature at all structural levels ranging from small molecular systems to conversely enormous biospheric systems. However, the evolution force and work associated with formation of biological structures has yet to be described mathematically or theoretically. In addressing the conundrum, we consider evolution from a unique perspective and in doing so we introduce the “Fundamental Theory of the Evolution Force: FTEF”. We utilized synthetic evolution artificial intelligence (SYN-AI) to identify genomic building blocks and to engineer 14-3-3 ζ docking proteins by transforming gene sequences into time-based DNA codes derived from protein hierarchical structural levels. The aforementioned served as templates for random DNA hybridizations and genetic assembly. The application of hierarchical DNA codes allowed us to fast forward evolution, while dampening the effect of point mutations. Natural selection was performed at each hierarchical structural level and mutations screened using Blosum 80 mutation frequency-based algorithms. Notably, SYN-AI engineered a set of three architecturally conserved docking proteins that retained motion and vibrational dynamics of native Bos taurus 14-3-3 ζ.

Keywords: 14-3-3 docking genes, synthetic protein design, time-based DNA codes, writing DNA code from scratch

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Authors: Richa Mardianingrum, Srie R. N. Endah

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In this research, we have designed four isoniazid derivatives i.e., isonicotinohydrazide (1-isonicotinoyl semicarbazide, 1-thiosemi isonicotinoyl carbazide, N '-(1,3-dimethyl-1 h-pyrazole-5-carbonyl) isonicotino hydrazide, and N '-(1,2,3- 4-thiadiazole-carbonyl) isonicotinohydrazide. The docking and molecular dynamic have performed to them in order to study its interaction with Mycobacterium tuberculosis Enoyl-Acyl Carrier Protein Reductase (InhA). Based on this research, all of the compounds were predicted to have a stable interaction with Mycobacterium tuberculosis Enoyl-Acyl Carrier Protein Reductase (INHA) receptor, so they could be used as an anti-tuberculosis drug candidate.

Keywords: anti-tuberculosis, docking, Inhibin alpha subunit, InhA, inhibition, synthesis, isonicotinohydrazide

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Authors: Khabat Barkhordari

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Hepatitis delta virus (HDV) is a RNA virus that needs the function of hepatitis B virus (HBV) for its propagation and assembly. Infection by HDV can occur spontaneously with HBV infection and cause acute hepatitis or develop as secondary infection in HBV suffering patients. Based on genome sequence analysis, HDV has several genotypes which show broad geographic and diverse clinical features. The aim of current study is determine the molecular epidemiology of hepatitis delta virus genotype in patients with positive HBsAg among different ethnic groups of Iran. This systematic review study reviews the results of different studies which examined 2000 Iranian patients with HBV infection from 2010 to 2015. Among 2000 patients in this study, 16.75 % were containing anti-HDV antibody and HDV RNA was found in just 1.75% cases. All of positive cases also have genotype I.

Keywords: HDV, genotype, epidemiology, distribution

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Authors: Emanuele Bonamente, Andrea Aquino, Franco Cotana

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The exploitation of the low-temperature geothermal resource via ground-source heat pumps is often limited by the high investment cost mainly due to borehole drilling. From the monitoring of a prototypal system currently used by a commercial building, it was found that a simple upgrade of the conventional layout, obtained including a thermal storage between the ground-source heat exchangers and the heat pump, can optimize the ground energy exploitation requiring for shorter/fewer boreholes. For typical applications, a reduction of up to 66% with respect to the conventional layout can be easily achieved. Results from the monitoring campaign of the prototype are presented in this paper, and upgrades of the thermal storage using phase change materials (PCMs) are proposed using computational fluid dynamics simulations. The PCM thermal storage guarantees an improvement of the system coefficient of performance both for summer cooling and winter heating (up to 25%). A drastic reduction of the storage volume (approx. 1/10 of the original size) is also achieved, making it possible to easily place it within the technical room, avoiding extra costs for underground displacement. A preliminary optimization of the PCM geometry is finally proposed.

Keywords: computational fluid dynamics (CFD), geothermal energy, ground-source heat pumps, phase change materials (PCM)

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Authors: Demet Ozgur-Unluakin, Busenur Turkali, Ayse Karacaorenli

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Maintenance strategies can be classified into two types, which are reactive and proactive, with respect to the time of the failure and maintenance. If the maintenance activity is done after a breakdown, it is called reactive maintenance. On the other hand, proactive maintenance, which is further divided as preventive and predictive, focuses on maintaining components before a failure occurs to prevent expensive halts. Recently, the number of interacting components in a system has increased rapidly and therefore, the structure of the systems have become more complex. This situation has made it difficult to provide the right maintenance decisions. Herewith, determining effective decisions has played a significant role. In multi-component systems, many methodologies and strategies can be applied when a component or a system has already broken down or when it is desired to identify and avoid proactively defects that could lead to future failure. This study focuses on the comparison of various maintenance strategies on a multi-component dynamic system. Components in the system are hidden, although there exists partial observability to the decision maker and they deteriorate in time. Several predefined policies under corrective, preventive and predictive maintenance strategies are considered to minimize the total maintenance cost in a planning horizon. The policies are simulated via Dynamic Bayesian Networks on a multi-component system with different policy parameters and cost scenarios, and their performances are evaluated. Results show that when the difference between the corrective and proactive maintenance cost is low, none of the proactive maintenance policies is significantly better than the corrective maintenance. However, when the difference is increased, at least one policy parameter for each proactive maintenance strategy gives significantly lower cost than the corrective maintenance.

Keywords: decision making, dynamic Bayesian networks, maintenance, multi-component systems, reliability

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Authors: Tahani H. Alluhaybi, Leila Mejrissi

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In the present theoretical study, we investigated adiabatically the electronic structure of the (BaNa)+ by the use of the ab initio calculation. We optimized a large atomic GTO basis set for Na and Ba atoms. The (BaNa)+ molecular ion is considered a two-electron thank to a non-empirical pseudo-potentials approach applied to Ba and Na cores with the Core Polarization Potentials operator (CPP). Then, we performed the Full Configuration Interaction (FCI) method. Accordingly, we calculated the adiabatic Potential Energy Curves (PECs) and their spectroscopic constants (well depth De, transition energies Te, the equilibrium distances Re, vibrational constant ⍵e, and anharmonic constant ⍵exe) for 10 electronic states in Σ+ symmetry. Then we determined the vibrational level energies and their spacing, and the electric Permanent Dipole Moments (PDM).

Keywords: Ab initio, dipole moment, non-empirical pseudo-potential, potential energy curves, spectroscopic constants, vibrational energy

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Authors: J. K. Adedeji, S. T. Ijatuyi

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The application of neural network using pattern recognition to study the fluid dynamics and predict the groundwater reservoirs properties has been used in this research. The essential of geophysical survey using the manual methods has failed in basement environment, hence the need for an intelligent computing such as predicted from neural network is inevitable. A non-linear neural network with an XOR (exclusive OR) output of 8-bits configuration has been used in this research to predict the nature of groundwater reservoirs and fluid dynamics of a typical basement crystalline rock. The control variables are the apparent resistivity of weathered layer (p₁), fractured layer (p₂), and the depth (h), while the dependent variable is the flow parameter (F=λ). The algorithm that was used in training the neural network is the back-propagation coded in C++ language with 300 epoch runs. The neural network was very intelligent to map out the flow channels and detect how they behave to form viable storage within the strata. The neural network model showed that an important variable g_r (gravitational resistance) can be deduced from the elevation and apparent resistivity p_a. The model results from SPSS showed that the coefficients, a, b and c are statistically significant with reduced standard error at 5%.

Keywords: gravitational resistance, neural network, non-linear, pattern recognition

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Authors: Parul Goel, Jyeshtharaj B. Joshi, Arun K. Nayak

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Nucleate boiling is characterized by the nucleation, growth and departure of the tiny individual vapor bubbles that originate in the cavities or imperfections present in the heating surface. It finds a wide range of applications, e.g. in heat exchangers or steam generators, core cooling in power reactors or rockets, cooling of electronic circuits, owing to its highly efficient transfer of large amount of heat flux over small temperature differences. Hence, it is important to be able to predict the rate of heat transfer and the safety limit heat flux (critical heat flux, heat flux higher than this can lead to damage of the heating surface) applicable for any given system. A large number of experimental and analytical works exist in the literature, and are based on the idea that the knowledge of the bubble dynamics on the microscopic scale can lead to the understanding of the full picture of the boiling heat transfer. However, the existing data in the literature are scattered over various sets of conditions and often in disagreement with each other. The correlations obtained from such data are also limited to the range of conditions they were established for and no single correlation is applicable over a wide range of parameters. More recently, a number of researchers have been trying to remove empiricism in the heat transfer models to arrive at more phenomenological models using extensive numerical simulations; these models require state-of-the-art experimental data for a wide range of conditions, first for input and later, for their validation. With this idea in mind, experiments with sub-cooled and saturated demineralized water have been carried out under atmospheric pressure to study the bubble dynamics- growth rate, departure size and frequencies for nucleate pool boiling. A number of heating elements have been used to study the dependence of vapor bubble dynamics on the heater surface finish and heater geometry along with the experimental conditions like the degree of sub-cooling, super heat and the heat flux. An attempt has been made to compare the data obtained with the existing data and the correlations in the literature to generate an exhaustive database for the pool boiling conditions.

Keywords: experiment, boiling, bubbles, bubble dynamics, pool boiling

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Authors: Johns Paul, Santhosh J. Nalluveettil, P. Purushothaman, M. Premdas

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Lunar landing is one of the most critical phases of lunar mission. The lander is provided with a soft landing system to prevent structural damage of lunar module by absorbing the landing shock and also assure stability during landing. Presently available software are not capable to simulate the rigid body dynamics coupled with contact simulation and elastic/plastic deformation analysis. Hence a separate mathematical model has been generated for studying the dynamics of a typical lunar soft lander. Parameters used in the analysis includes lunar surface slope, coefficient of friction, initial touchdown velocity (vertical and horizontal), mass and moment of inertia of lander, crushing force due to energy absorbing material in the legs, number of legs and geometry of lander. The mathematical model is capable to simulate plastic and elastic deformation of honey comb, frictional force between landing leg and lunar soil, surface contact simulation, lunar gravitational force, rigid body dynamics and linkage dynamics of inverted tripod landing gear. The non linear differential equations generated for studying the dynamics of lunar lander is solved by numerical method. Matlab programme has been used as a computer tool for solving the numerical equations. The position of each kinematic joint is defined by mathematical equations for the generation of equation of motion. All hinged locations are defined by position vectors with respect to body fixed coordinate. The vehicle rigid body rotations and motions about body coordinate are only due to the external forces and moments arise from footpad reaction force due to impact, footpad frictional force and weight of vehicle. All these force are mathematically simulated for the generation of equation of motion. The validation of mathematical model is done by two different phases. First phase is the validation of plastic deformation of crushable elements by employing conservation of energy principle. The second phase is the validation of rigid body dynamics of model by simulating a lander model in ADAMS software after replacing the crushable elements to elastic spring element. Simulation of plastic deformation along with rigid body dynamics and contact force cannot be modeled in ADAMS. Hence plastic element of primary strut is replaced with a spring element and analysis is carried out in ADAMS software. The same analysis is also carried out using the mathematical model where the simulation of honeycomb crushing is replaced by elastic spring deformation and compared the results with ADAMS analysis. The rotational motion of linkages and 6 degree of freedom motion of lunar Lander about its CG can be validated by ADAMS software by replacing crushing element to spring element. The model is also validated by the drop test results of 4 leg lunar lander. This paper presents the details of mathematical model generated and its validation.

Keywords: honeycomb, landing leg tripod, lunar lander, primary link, secondary link

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Authors: M. Nazim, S. Ameen, H. K. Seo, H. S. Shin

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Energy is the basis of life and strong attention has been growing for the cost-effective energy production. Recently, solution-processed small molecule organic solar cells (SMOSCs) have grown much attention due to the wages such as well-defined molecular structures, definite molecular weight, easy synthesis and easy purification techniques. In particular, the size of donor (D) and acceptor (A) unit is a crucial factor for the exciton-diffusion towards D-A interface and then charge-separation for the effective charge-transport to the electrodes. Furan-bridged materials are more electron-rich, high fluorescence, with better molecular-packing, and greater rigidity and greater solubility than their thiophene-counterparts In this work, a furan-bridged thiazolo[5,4-d]thiazole based organic small molecule (RFTzR) was formulated and applied for BHJ organic solar cells (OSCs). The introduction of furan spacer with two terminal alkyl units improved its absorption and solubility in the common organic solvents, significantly. RFTzR exhibited a HOMO and LUMO energy levels of -5.36 eV and -3.14 eV, respectively. The fabricated solar cell devices of RFTzR (donor) with PC60BM (acceptor) as photoactive materials showed high performance of 2.72% (RFTzR:PC60BM, 2:1, w/w) ratio with open-circuit voltage of 0.756 V and high photocurrent density of 10.13 mA/cm².

Keywords: chromophore, organic solar cells, photoactive materials, small molecule

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Authors: Kuan-Hao Tsui, Li-Te Lin, Chia-Jung Li

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The combination of Y-27632 and Vitamin C significantly enhances the quality of aging germ cells by reducing reactive oxygen species (ROS) production, restoring mitochondrial membrane potential balance, and promoting mitochondrial fusion. The age-related decline in oocyte quality contributes to reduced fertility, increased aneuploidy, and diminished embryo quality, with mitochondrial dysfunction in both oocytes and granulosa cells being a key factor in this decline. Experiments on aging germ cells investigated the effects of the Y-27632 and Vitamin C combination. In vivo studies involved aged mice to assess oocyte maturation and ROS accumulation during culture. The assessment included mitochondrial activity, ROS levels, mitochondrial membrane potential, and mitochondrial dynamics. Cellular energy metabolism and ATP production were also measured. The combination treatment effectively addressed mitochondrial dysfunction and regulated cellular energy metabolism, promoting oxygen respiration and increasing ATP production. In aged mice, this supplement treatment enhanced in vitro oocyte maturation and prevented ROS accumulation in aging oocytes during culture. While these findings are promising, further research is needed to explore the long-term effects and potential side effects of the Y-27632 and Vitamin C combination. Additionally, translating these findings to human subjects requires careful consideration. Overall, the study suggests that the Y-27632 and Vitamin C combination could be a promising intervention to mitigate aging-related dysfunction in germ cells, potentially enhancing oocyte quality, particularly in the context of in vitro fertilization.

Keywords: ovarian aging, supplements, ROS, mitochondria

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Authors: Majid Farsadrooh, Mehran Feizi-Dehnayebi

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Serum albumin is the most abundant protein that is present in the circulatory system of a wide variety of organisms. Although it is a significant macromolecule, it can contribute to osmotic blood pressure and also, plays a superior role in drug disposition and efficiency. Molecular docking simulation can improve in silico drug design and discovery procedures to propound a lead compound and develop it from the discovery step to the clinic. In this study, the molecular docking simulation was applied to select a lead molecule through an investigation of the interaction of the two anticancer drugs (Alitretinoin and Abemaciclib) with Human Serum Albumin (HSA). Then, a series of new compounds (a-e) were suggested using lead molecule modification. Density functional theory (DFT) including MEP map and HOMO-LUMO analysis were used for the newly proposed compounds to predict the reactivity zones on the molecules, stability, and chemical reactivity. DFT calculation illustrated that these new compounds were stable. The estimated binding free energy (ΔG) values for a-e compounds were obtained as -5.78, -5.81, -5.95, -5,98, and -6.11 kcal/mol, respectively. Finally, the pharmaceutical properties and toxicity of these new compounds were estimated through OSIRIS DataWarrior software. The results indicated no risk of tumorigenic, irritant, or reproductive effects and mutagenicity for compounds d and e. As a result, compounds d and e, could be selected for further study as potential therapeutic candidates. Moreover, employing molecular docking simulation with the prediction of pharmaceutical properties helps to discover new potential drug compounds.

Keywords: drug design, anticancer, computational studies, DFT analysis

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Authors: Yaxin Tang, Mingao Hou, Qian He, Guangfu Luo

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Bimetallic nanoparticles serve as a promising class of catalysts with tunable properties suitable for diverse catalytic reactions, yet a comprehensive understanding of their actual structures under operating conditions and the optimal design principles remains largely elusive. In this study, we unveil a prevalent surface segregation phenomenon in nearly 100 platinum-group-element-based bimetallic nanoparticles through first principles-based molecular dynamics simulations. Our findings highlight that two components in a nanoparticle with relatively lower surface energy tend to segregate to the surface. Motivated by this discovery, we propose a deliberate exploitation of surface segregation in designing bimetallic nanoparticle catalysts, aiming for heightened stability and reduced consumption of precious metals. To validate this strategy, we further investigate 36 platinum-based bimetallic nanoparticles for propane dehydrogenation catalysis. Through a systematic examination of catalytic sites on nanoparticles, we identify several systems as top candidates with Pt-enriched surfaces, remarkable thermal stability, and superior catalytic activity for propane dehydrogenation. The insights gained garnered from this study are anticipated to provide a valuable framework for the optimal design of other bimetallic nanoparticles.

Keywords: bimetallic nanoparticles, platinum-group element, catalysis, surface segregation, first-principles calculations

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Authors: Eric Chabrol, Sidonia B.G. Eckle, Renate de Boer, James McCluskey, Jamie Rossjohn, Mirjam H.M. Heemskerk, Stephanie Gras

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αβ and γδ T-cells are disparate T-cell lineages that, via their use of either αβ or γδ T-cell antigen receptors (TCRs) respectively, can respond to distinct antigens. Here we characterise a new population of human T-cells, term δβ T-cells, that express TCRs comprising a TCR-δ variable gene fused to a Joining-α/Constant-α domain, paired with an array of TCR-β chains. We characterised the cellular, functional, biophysical and structural characteristic feature of this new T-cells population that reveal some new insight into TCR diversity. We provide molecular bases of how δβ T-cells can recognise viral peptide presented by Human Leukocyte Antigen (HLA) molecule. Our findings highlight how components from αβ and γδTCR gene loci can recombine to confer antigen specificity thus expanding our understanding of T-cell biology and TCR diversity.

Keywords: new delta-beta TCR, HLA, viral peptide, structural immunology

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Authors: Giorgio Visentin, Inna S. Kalinina, Alexei A. Buchachenko

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In the ambit of intermolecular interactions, a combination rule is defined as a relation linking a potential parameter for the interaction of two unlike species with the same parameters for interaction pairs of like species. Some of their most exemplificative applications cover the construction of molecular dynamics force fields and dispersion-corrected density functionals. Here, an extended combination rule is proposed, relating the dipole-dipole dispersion coefficients for the interaction of like target species to the same coefficients for the interaction of the target and a set of partner species. The rule can be devised in two different ways, either by uniform discretization of the Casimir-Polder integral on a Gauss-Legendre quadrature or by relating the dynamic polarizabilities of the target and the partner species. Both methods return the same system of linear equations, which requires the knowledge of the dispersion coefficients for interaction between the partner species to be solved. The test examples show a high accuracy for dispersion coefficients (better than 1% in the pristine test for the interaction of Yb atom with rare gases and alkaline-earth metal atoms). In contrast, the rule does not ensure correct monotonic behavior of the dynamic polarizability of the target species. Acknowledgment: The work is supported by Russian Science Foundation grant # 17-13-01466.

Keywords: combination rule, dipole-dipole dispersion coefficient, Casimir-Polder integral, Gauss-Legendre quadrature

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Authors: Roya Khajepour, Alireza B. Novinzadeh

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A major issue with spherical robot is it surface shape, which is not always predictable. This means that given only the dynamic model of the robot, it is not possible to control the robot. Due to the fact that in certain conditions it is not possible to measure surface friction, control methods must be prepared for these conditions. Moreover, although spherical robot never becomes unstable or topples thanks to its special shape, since it moves by rolling it has a non-holonomic constraint at point of contact and therefore it is considered a non-holonomic system. Existence of such a point leads to complexity and non-linearity of robot's kinematic equations and makes the control problem difficult. Due to the non-linear dynamics and presence of uncertainty, the sliding-mode control is employed. The proposed method is based on Lyapunov Theory and guarantees system stability. This controller is insusceptible to external disturbances and un-modeled dynamics.

Keywords: sliding mode, spherical robot, non-holomonic constraint, system stability

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Authors: Joshua Harrell, Gideon Osei Bonsu, Susan Garza, Clarence Conner, Da’Neisha Harris, Emma Bukoswki, Zohreh Safari

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The Social Vulnerability Index (SVI) stands as a pivotal tool for gauging community resilience amidst diverse stressors, including pandemics like COVID-19. This paper synthesizes recent research and underscores the significance of SVI in elucidating the differential impacts of crises on communities. Drawing on studies by Fox et al. (2023) and Mah et al. (2023), we delve into the application of SVI alongside emerging data sources to uncover nuanced insights into community vulnerability. Specifically, we explore the utilization of SVI in conjunction with mobility data from platforms like SafeGraph to probe the intricate relationship between social vulnerability and mobility dynamics during the COVID-19 pandemic. By leveraging 16 community variables derived from the American Community Survey, including socioeconomic status and demographic characteristics, SVI offers actionable intelligence for guiding targeted interventions and resource allocation. Building upon recent advancements, this paper contributes to the discourse on harnessing AI techniques to mitigate health disparities and fortify public health resilience in the face of pandemics and other crises.

Keywords: social vulnerability index, mobility dynamics, data analytics, health equity, pandemic preparedness, targeted interventions, data integration

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Authors: Eda Gök

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Peridynamics is a new modeling concept of non-local interactions for solid structures. The formulations of Peridynamic (PD) theory are based on integral equations rather than differential equations. Through, undefined equations of associated problems are avoided. PD theory might be defined as continuum version of molecular dynamics. The medium is usually modeled with mass particles bonded together. Particles interact with each other directly across finite distances through central forces named as bonds. The main assumption of this theory is that the body is composed of material points which interact with other material points within a finite distance. Although, PD theory developed for discontinuities, it gives good results for structures which have no discontinuities. In this paper, displacement control of the isotropic plate under the effect of tensile and bending loading has been investigated by means of PD theory. A MATLAB code is generated to create PD bonds and corresponding surface correction factors. Using generated MATLAB code the geometry of the specimen is generated, and the code is implemented in Finite Element Software. The results obtained from non-local continuum theory are compared with the Finite Element Analysis results and analytical solution. The results show good agreement.

Keywords: non-local continuum mechanics, peridynamic theory, solid structures, tensile loading, flexural loading

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Authors: Rong Wang, Sandra Hasanefendic, Elizabeth von Hauff, Bart Bossink

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Technological learning and learning curve models have been continuously used to estimate the photovoltaics (PV) cost development over time for the climate mitigation targets. They can integrate a number of technological learning sources which influence the learning process. Yet the accuracy and realistic predictions for cost estimations of PV development are still difficult to achieve. This paper develops four hypothetical-alternative learning curve models by proposing different combinations of technological learning sources, including both local and global technology experience and the knowledge stock. This paper specifically focuses on the non-linear relationship between the costs and technological learning source and their dynamic interaction and uses the system dynamics approach to predict a more accurate PV cost estimation for future development. As the case study, the data from China is gathered and drawn to illustrate that the learning curve model that incorporates both the global and local experience is more accurate and realistic than the other three models for PV cost estimation. Further, absorbing and integrating the global experience into the local industry has a positive impact on PV cost reduction. Although the learning curve model incorporating knowledge stock is not realistic for current PV cost deployment in China, it still plays an effective positive role in future PV cost reduction.

Keywords: photovoltaic, system dynamics, technological learning, learning curve

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Authors: T. M. Ismail, M. A. El-Salam

Abstract:

A mathematical model study was carried out to investigate gasification of biomass fuels using high-temperature air and steam as a gasifying agent using high-temperature air up to 1000°C. In this study, a 2D computational fluid dynamics model was developed to study the gasification process in an updraft gasifier, considering drying, pyrolysis, combustion, and gasification reactions. The gas and solid phases were resolved using a Euler−Euler multiphase approach, with exchange terms for the momentum, mass, and energy. The standard k−ε turbulence model was used in the gas phase, and the particle phase was modeled using the kinetic theory of granular flow. The results show that the present model giving a promising way in its capability and sensitivity for the parameter effects that influence the gasification process.

Keywords: computational fluid dynamics, gasification, biomass fuel, fixed bed gasifier

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Authors: Suresh Kumar Verma, Jugal Kishore Das, Ealisha Jha, Mrutyunjay Suar, SKS Parashar

Abstract:

In recent years nanoforms of inorganic metallic oxides has attracted a lot of interest due to their small size and significantly improved physical, chemical and biological properties compared to their molecular precursor. Some of the inorganic materials such as TiO2, ZnO, MgO, CaO, Al2O3 have been extensively used in biological applications. Zinc Oxide is a Wurtzite-type semiconductor and piezo-electric material exhibiting excellent electrical, optical and chemical properties with a band energy gap of 3.1-3.4 eV. Nanoforms of Zinc Oxide (ZnO) are increasingly recognised for their utility in biological application. The significant physical parameters such as surface area, particle size, surface charge and Zeta potential of Zinc Oxide (ZnO) nanoparticles makes it suitable for the uptake, persistance, biological, and chemical activities inside the living cells. The present study shows the effect of intrinsic defects of ZnO nanocrystals synthesized by high energy ball milling (HEBM) technique in their antibacterial activities. Bulk Zinc oxide purchased from market were ball milled for 7 h, 10 h, and 15 h respectively to produce nanosized Zinc Oxide. The structural and optical modification of such synthesized particles were determined by X-ray diffraction (XRD), Scanning Electron Microscopy and Electron Paramagnetic Resonance (EPR). The antibacterial property of synthesized Zinc Oxide nanoparticles was tested using well diffusion, minimum inhibitory Concentration, minimum bacteriocidal concentration, reactive oxygen species (ROS) estimation and membrane potential determination methods. In this study we observed that antibacterial activity of ZnO nanoparticles is because of the intrinsic defects that exist as a function of difference in size and milling time.

Keywords: high energy ball milling, ZnO nanoparticles, EPR, Antibacterial properties

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Authors: Temnov D., Volgina E., Gerasimov D.

Abstract:

Relaxation processes in polyvinylidene fluoride (PVDF) films were studied by the method of thermally stimulated fractional polarization currents (TSTF). The films were obtained by extrusion of a polymer melt followed by isometric annealing. PVDF granules of the Kynar-720 brand (Atofina Chemicals, USA) with a molecular weight of Mw=190,000 g•mol-1 were used for the manufacture of films. The annealing temperature was varied in the range from 120 °C to 170 °C in increments of 10 °C. The dependences of the degree of crystallinity of films (χ) and the intensity of thermally stimulated depolarization currents on the annealing temperature (Toc) are investigated. The TSTF spectra were obtained at the TSC II facility (Setaram, France). Measurements were carried out in a helium atmosphere, and the values of currents were determined by a Keithley electrometer. The annealed PVDF films were polarized at an electric field strength of 100 V/mm at a temperature of 31°C, after which they were cooled to 26°C, at which they were kept for 1 minute. During depolarization, the external field was removed, and the short-circuit sample was cooled to 0°C. The thermally stimulated short-circuit current was recorded during linear heating. Relaxation processes in PVDF films were studied in the temperature range from 0 – 70 °C. It is shown that the intensity curve of the peaks of TST FP has a course that is the reverse of the dependence of the degree of crystallinity on the annealing temperature. This allows us to conclude that the relaxation processes occurring in PVDF in the 35°C region are associated with the amorphous part of the structure of PVDF films between the layers of the spherulite crystalline phase.

Keywords: molecular and supramolecular structure, thermally stimulated currents, polyvinylidene fluoride films, relaxation processes

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Authors: Amr A. EL Hanafy, Yasir Anwar, Saleh A. Mohamed, Saleh Mohamed Saleh Al-Garni, Jamal S. M. Sabir , Osama A. H. Abu Zinadah, Mohamed Morsi Ahmed

Abstract:

In the vicinity of the red sea about 15 fungi species were isolated from oil contaminated sites. On the basis of aptitude to degrade the crude oil and DCPIP assay, two fungal isolates were selected amongst 15 oil degrading strains. Analysis of ITS-1, ITS-2 and amplicon pyrosequencing studies of fungal diversity revealed that these strains belong to Penicillium and Aspergillus species. Two strains that proved to be the most efficient in degrading crude oil was Aspergillus niger (54 %) and Penicillium commune (48 %) Subsequent to two weeks of cultivation in BHS medium the degradation rate were recorded by using spectrophotometer and GC-MS. Hence, it is cleared that these fungal strains has the capability of degradation and can be utilized for cleaning the Saudi Arabian environment.

Keywords: fungal strains, hydrocarbon contaminants, molecular identification, biodegradation, GC-MS

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Authors: War War Min Swe, Aung Myat Thu, Khin Cho Thet, Zaw Moe Htet, Thuzar Mon

Abstract:

The main parameter of the orifice hole diameter was designed according to the range of throttle diameter ratio which gave the required discharge coefficient. The discharge coefficient is determined by difference diameter ratios. The value of discharge coefficient is 0.958 occurred at throttle diameter ratio 0.5. The throttle hole diameter is 80 mm. The flow analysis is done numerically using ANSYS 17.0, computational fluid dynamics. The flow velocity was analyzed in the upstream and downstream of the orifice meter. The downstream velocity of non-standard orifice meter is 2.5% greater than that of standard orifice meter. The differential pressure is 515.379 Pa in standard orifice.

Keywords: CFD-CFX, discharge coefficients, flow characteristics, inclined

Procedia PDF Downloads 133