Search results for: reactive molecular dynamics

Authors: Olubukayo-Opeyemi Oyetayo, Oscar Mendez-Lucio, Andreas Bender, Hans Kiefer

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The thermal melting curve of a protein provides information on its conformational stability and could provide cues on its aggregation behavior. Naturally-occurring osmolytes have been shown to improve the thermal stability of most proteins in a concentration-dependent manner. They are therefore commonly employed as additives in therapeutic protein purification and formulation. A number of intertwined and seemingly conflicting mechanisms have been put forward to explain the observed stabilizing effects, the most prominent being the preferential exclusion mechanism. We attempted to probe and summarize molecular mechanisms for thermal stabilization of a monoclonal antibody (mAb) by developing quantitative structure-activity relationships using a rationally-selected library of 120 osmolyte-like compounds in the polyhydric alcohols, amino acids and methylamines classes. Thermal stabilization potencies were experimentally determined by thermal shift assays based on differential scanning fluorimetry. The cross-validated QSAR model was developed by partial least squares regression using descriptors generated from Molecular Operating Environment software. Careful evaluation of the results with the use of variable importance in projection parameter (VIP) and regression coefficients guided the selection of the most relevant descriptors influencing mAb thermal stability. For the mAb studied and at pH 7, the thermal stabilization effects of tested compounds correlated positively with their fractional polar surface area and inversely with their fractional hydrophobic surface area. We cannot claim that the observed trends are universal for osmolyte-protein interactions because of protein-specific effects, however this approach should guide the quick selection of (de)stabilizing compounds for a protein from a chemical library. Further work with a large variety of proteins and at different pH values would help the derivation of a solid explanation as to the nature of favorable osmolyte-protein interactions for improved thermal stability. This approach may be beneficial in the design of novel protein stabilizers with optimal property values, especially when the influence of solution conditions like the pH and buffer species and the protein properties are factored in.

Keywords: thermal stability, monoclonal antibodies, quantitative structure-activity relationships, osmolytes

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Authors: Schehrazad Selmane

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We present a deterministic model which describes the dynamics of tuberculosis in Algerian population where the vaccination program with BCG is in place since 1969 and where the WHO recommendations regarding the DOTS (directly observed treatment, short course) strategy are in application. The impact of an intervention program, targeting recently infected people among all close contacts of active cases and their treatment to prevent endogenous reactivation, on the incidence of tuberculosis, is investigated. We showed that a widespread treatment of latently infected individuals for some years is recommended to shift from higher to lower equilibrium state and thereafter relaxation is recommended.

Keywords: deterministic model, reproduction number, stability, tuberculosis

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Authors: Hakiki Kheira, Belhamiti Omar

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In this paper, we propose a new compartmental fractional order model for the simulation of epidemic obesity dynamics. Using the Legendre wavelet method combined with the decoupling and quasi-linearization technique, we demonstrate the validity and applicability of our model. We also present some fractional differential illustrative examples to demonstrate the applicability and efficiency of the method. The fractional derivative is described in the Caputo sense.

Keywords: Caputo derivative, epidemiology, Legendre wavelet method, obesity

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Authors: Corey F. Fitzgerald

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This study provides a comprehensive examination of the biomechanical sequencing inherent in pitching motions, coupled with an advanced methodology for interpreting gathered data to inform programming strategies. The analysis is conducted utilizing state-of-the-art biomechanical laboratory equipment capable of detecting subtle changes and deviations, facilitating highly informed decision-making processes. Through this presentation, the intricate dynamics of pitching sequences are meticulously discussed to highlight the complex movement patterns accessible and actionable for performance enhancement purposes in the weight room.

Keywords: sport science, applied biomechanics, strength and conditioning, applied research

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Authors: M. P. E. E Silva, A. M. Galloway, A. I. Toumpis

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An increasing concern exists in the welding industry in terms of faster joining processes. Methods such as the alternation between shielding gases such Ar, CO₂ and He have been able to provide improved penetration of the joint, reduced heat transfer to the workpiece, and increased travel speeds of the welding torch. Nitrogen as a shielding gas is not desirable due to its reactive behavior within the arc plasma, being absorbed by the molten pool during the welding process. Below certain amounts, nitrogen is not harmful. However, the nitrogen threshold is reduced during the solidification of the joint, and if its subsequent desorption is not completed on time, gas entrapment and blowhole formation may occur. The present study expanded the use of the alternating shielding gas method in the gas metal arc welding (GMAW) process by alternately supplying Ar/5%N₂ and He. Improvements were introduced in terms of joint strength and grain refinement. Microstructural characterization findings showed porosity-free welds with reduced inclusion formation while mechanical tests such as tensile and bend tests confirmed the reinforcement of the joint by the addition of nitrogen. Additionally, significant reductions of the final distortion of the workpiece were found after the welding procedure as well as decreased heat affected zones and temperatures of the weld.

Keywords: alternating shielding gas method, GMAW, grain refinement, nitrogen, porosity, mechanical testing

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Authors: Triyanto, Rima Vien Permata Hartanto

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Indonesia is a legal state. The consequence of this status is the recognition and protection of the existence of indigenous peoples. This paper aims to describe the dynamics of legal recognition and protection for indigenous peoples within the framework of Indonesian law. This paper is library research based on literature. The result states that although the constitution has normatively recognized the existence of indigenous peoples and their traditional rights, in reality, not all rights were recognized and protected. The protection and recognition for indigenous people need to be strengthened.

Keywords: indigenous peoples, customary law, state law, state of law

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Authors: F. Javier Benitez, Juan L. Acero, Francisco J. Real, Elena Rodriguez

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Five selected pollutants which are frequently present in waters and wastewaters have been degraded by the advanced oxidation process constituted by UV radiation activated with the additional presence of persulfate (UV/PS). These pollutants were 1H-benzotriazole (BZ), N,N-diethyl-m-toluamide or DEET (DT), chlorophene (CP), 3-methylindole (ML), and nortriptyline hydrochloride (NH).While UV radiation alone almost not degraded these substances, the addition of PS generated the very reactive and oxidizing sulfate radical SO₄⁻. The kinetic study provided the second order rate constants for the reaction between this radical and each pollutant. An increasing dose of PS led to an increase in the degradation rate, being the highest results obtained at near neutral pH. Several water matrices were tested, and the presence of bicarbonate showed different effects: a decrease in the elimination of DT, BZ, and NH; and an increase in the oxidation of CP and ML. The additional presence of humic acids (AH) decreased this degradation, because of several effects: light screening and radical scavenging. The presence of several natural substances in waters (both types, inorganic and organic matter) usually diminishes the oxidation rates of organic pollutants, but this combination UV/PS process seems to be an efficient solution for the removal of the selected contaminants when are present in contaminated waters.

Keywords: water purification, UV activated persulfate, kinetic study, sulfate radicals

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Authors: Yuhei Kunihiro, Sorin V. Sabau, Kazuhiro Shibuya

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We study the molecular evolution of insulin from the metric geometry point of view. In mathematics, and particularly in geometry, distances and metrics between objects are of fundamental importance. Using a weaker notion than the classical distance, namely the weighted quasi-metrics, one can study the geometry of biological sequences (DNA, mRNA, or proteins) space. We analyze from the geometrical point of view a family of 60 insulin homologous sequences ranging on a large variety of living organisms from human to the nematode C. elegans. We show that the distances between sequences provide important information about the evolution and function of insulin.

Keywords: metric geometry, evolution, insulin, C. elegans

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Authors: V. Radulescu, S. Dumitru

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Introduction: Determination of the temperature field inside a fluid in motion has many practical issues, especially in the case of turbulent flow. The phenomenon is greater when the solid walls have a different temperature than the fluid. The turbulent heat and mass transfer have an essential role in case of the thermal pollution, as it was the recorded during the damage of the Thermoelectric Power-plant Oradea (closed even today). Basic Methods: Solving the theoretical turbulent thermal pollution represents a particularly difficult problem. By using the semi-empirical theories or by simplifying the made assumptions, based on the experimental measurements may be assured the elaboration of the mathematical model for further numerical simulations. The three zones of flow are analyzed separately: the vicinity of the solid wall, the turbulent transition zone, and the turbulent core. For each area are determined the distribution law of temperature. It is determined the dependence of between the Stanton and Prandtl numbers with correction factors, based on measurements experimental. Major Findings/Results: The limitation of the laminar thermal substrate was determined based on the theory of Landau and Levice, using the assumption that the longitudinal component of the velocity pulsation and the pulsation’s frequency varies proportionally with the distance to the wall. For the calculation of the average temperature, the formula is used a similar solution as for the velocity, by an analogous mediation. On these assumptions, the numerical modeling was performed with a gradient of temperature for the turbulent flow in pipes (intact or damaged, with cracks) having 4 different diameters, between 200-500 mm, as there were in the Thermoelectric Power-plant Oradea. Conclusions: It was made a superposition between the molecular viscosity and the turbulent one, followed by addition between the molecular and the turbulent transfer coefficients, necessary to elaborate the theoretical and the numerical modeling. The concept of laminar boundary layer has a different thickness when it is compared the flow with heat transfer and that one without a temperature gradient. The obtained results are within the margin of error of 5%, between the semi-empirical classical theories and the developed model, based on the experimental data. Finally, it is obtained a general correlation between the Stanton number and the Prandtl number, for a specific flow (with associated Reynolds number).

Keywords: experimental measurements, numerical correlations, thermal pollution through pipelines, turbulent thermal flow

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Authors: Ali Olfati, Parichehr Nouri

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Objective: In this study, we have investigated for the first time in the literature the efficacy of riboflavin [VB2] in preventing uterus As₂O₃ damage. Methods: Rats received 40 μg LHRHa for estrus synchronization. 48 pregnant Wistar rats were included. Four groups were formed with 7 rats in each group: Sham, 1.5 mg arsenic trioxide (As₂O₃/L) alone or in combination with VB2 [20 and 40 mg/L] in drinking water [for 21 days continuously]. Similar to maternal generation treatment, the F1-female generation was also arranged [for 35 days continuously until puberty]. Results: Data indicated that As₂O₃ reduced body weight and feed intake (p<0.05). Furthermore, the serum malondialdehyde levels in the As₂O₃ group were significantly higher than that of the control group (p<0.05). At the same time, total antioxidative status and the activities of glutathione peroxidase, superoxide dismutase, and catalase were reduced (p<0.05). Meanwhile, As₂O₃ remarkably increased the production of inflammatory markers [interleukin 6 and C-reactive protein](p<0.05). As₂O₃ administration induced uterus apoptosis-related genes by upregulating caspase-3, iNOS, and Bax genes and downregulating Bcl-2 gene of pubertal F1-female rats (p<0.05). Conclusion: Our observation indicated that VB2 therapy is potentially an effective strategy to modifying the detrimental effects of As₂O₃ in pubertal F1-female rats via suppresses oxidative damages.

Keywords: As₂O₃, inflammation, puberty, vitamin B2

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Authors: Robert Lenzie

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Transcranial electrical stimulation (tES) is significant in the research literature. However, the effects of tES on brain activity are still poorly understood at the surface level, the Brodmann Area level, and the impact on neural networks. Using a method like electroencephalography (EEG) in conjunction with tES might make it possible to comprehend the brain response and mechanisms behind published observed alterations in more depth. Using a method to directly see the effect of tES on EEG may offer high temporal resolution data on the brain activity changes/modulations brought on by tES that correlate to various processing stages within the brain. This paper provides unpublished information on a cutting-edge methodology that may reveal details about the dynamics of how the human brain works beyond what is now achievable with existing methods.

Keywords: tACS, frequency, EEG, optimal

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Authors: Sharmin Sultana, Reinhard Schlickeiser

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A degenerate relativistic quantum plasma (DRQP) system (containing relativistically degenerate electrons, degenerate/non-degenerate light nuclei, and non-degenerate heavy nuclei) is considered to investigate the propagation characteristics of electrostatic solitary waves (in the ionic scale length) theoretically and numerically. The ion-acoustic solitons are found to be associated with the modified ion-acoustic waves (MIAWs) in which inertia (restoring force) is provided by mass density of the light or heavy nuclei (degenerate pressure of the cold electrons). A mechanical-motion analog (Sagdeev-type) pseudo-potential approach is adopted to study the properties of large amplitude solitary waves. The basic properties of the large amplitude MIAWs and their existence domain in terms of soliton speed (Mach number) are examined. On the other hand, a multi-scale perturbation approach, leading to an evolution equation for the envelope dynamics, is adopted to derive the cubic nonlinear Schrödinger equation (NLSE). The criteria for the occurrence of modulational instability (MI) of the MIAWs are analyzed via the nonlinear dispersion relation of the NLSE. The possibility for the formation of highly energetic localized modes (e.g. peregrine solitons, rogue waves, etc.) is predicted in such DRQP medium. Peregrine solitons or rogue waves with amplitudes of several times of the background are observed to form in DRQP. The basic features of these modulated waves (e.g. envelope solitons, peregrine solitons, and rogue waves), which are found to form in DRQP, and their MI criteria (on the basis of different intrinsic plasma parameters), are investigated. It is emphasized that our results should be useful in understanding the propagation characteristics of localized disturbances and the modulation dynamics of envelope solitons, and their instability criteria in astrophysical DRQP system (e.g. white dwarfs, neutron stars, etc., where matters under extreme conditions are assumed to exist) and also in ultra-high density experimental plasmas.

Keywords: degenerate plasma, envelope solitons, modified ion-acoustic waves, modulational instability, rogue waves

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Authors: Martin Goubej, Tomas Popule, Alois Krejci

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This paper deals with experimental identification of mechanical systems with nonlinear friction characteristics. Dynamic LuGre friction model is adopted and a systematic approach to parameter identification of both linear and nonlinear subsystems is given. The identification procedure consists of three subsequent experiments which deal with the individual parts of plant dynamics. The proposed method is experimentally verified on an industrial-grade robotic manipulator. Model fidelity is compared with the results achieved with a static friction model.

Keywords: mechanical friction, LuGre model, friction identification, motion control

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Authors: Sang Beom Kim, Kyung Ju Kim, Myung Hoon Cho, Ji Hoon Kim, Soo Hyung Kim

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In this study, we systematically investigated the effect of nanoscale energetic materials in formulations of aluminum nanoparticles (Al NPs; heat source)/copper oxide nanoparticles (CuO NPs; oxidizer) on the combustion and gas-generating properties of sodium azide microparticles (NaN3 MPs; gas-generating agent) for potential applications in gas generators. The burn rate of the NaN3 MP/CuO NP composite powder was only ~0.3 m/s. However, the addition of Al NPs to the NaN3 MP/CuO NP matrix caused the rates to reach ~5.3 m/s, respectively. In addition, the N2 gas volume flow rate generated by the ignition of the NaN3 MP/CuO NP composite powder was only ~0.6 L/s, which was significantly increased to ~3.9 L/s by adding Al NPs to the NaN3 MP/CuO NP composite powder. This suggested that the highly reactive NPs, with the assistance of CuO NPs, were effective heat-generating sources enabling the complete thermal decomposition of NaN3 MPs upon ignition. Al NPs were highly effective in the gas generators because of the increased reactivity induced by the reduced particle size. Finally, we successfully demonstrated that a homemade airbag with a specific volume of ~140 mL could be rapidly and fully inflated by the thermal activation of nanoscale energetic material-added gas-generating agents (i.e., NaN3 MP/Al NP/CuO NP composites) within the standard time of ~50 ms for airbag inflation.

Keywords: nanoenergetic materials, aluminum nanoparticles, copper oxide nanoparticles, gas generators

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Authors: Gul Afreen, Sreedevi Upadhyayula, Mahendra K. Sunkara

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One-dimensional (1D) nanostructures like nanowires, nanotubes, and nanorods find variety of practical application owing to their unique physico-chemical properties. In this work, TiO₂ nanowires were synthesized by direct oxidation of titanium particles in a unique microwave plasma jet reactor. The prepared TiO₂ nanowires manifested the flexible features, and were characterized by using X-ray diffraction, Brunauer-Emmett-Teller (BET) surface area analyzer, UV-Visible and FTIR spectrophotometers, Scanning electron microscope, and Transmission electron microscope. Further, the photodegradation efficiency of these nanowires were tested against toxic organic dye like methylene blue (MB) and the results were compared with the commercial TiO₂. It was found that TiO₂ nanowires exhibited superior photocatalytic performance (89%) as compared to commercial TiO₂ (75%) after 60 min of reaction. This is attributed to the lower recombination rate and increased interfacial charge transfer in TiO₂ nanowire. Pseudo-first order kinetic modelling performed with the experimental results revealed that the rate constant of photodegradation in case of TiO₂ nanowire was 1.3 times higher than that of commercial TiO₂. Superoxide radical (O₂˙⁻) was found to be the major contributor in the photodegradation mechanism. Based on the trapping experiments, a plausible mechanism of the photocatalytic reaction is discussed.

Keywords: heterogeneous catalysis, photodegradation, reactive oxygen species, TiO₂ nanowires

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Authors: Yvonne Dedzo

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Social media has become a powerful tool in bridging the distance between individuals regardless of their location. It has become a convenient platform for public discussion and, consequently, generated the phenomenon of citizen journalists who have become both proactive and reactive participants in the dissemination of news, information and other epochal and historical events. This phenomenon has fueled the growth of niche authorities who deliver exceptional democratically consequential information online. This study, therefore, investigates how some selected niche authorities maintain their status on social media. Using the selective processes theory, the study further interrogates the information shared by niche authorities and further analyses the extent to which a public interest-altruistic motive or personal interest-self-serving motive drives their agenda of new sharing and usage. Through cyber-ethnography and, qualitative content analysis and semi-structured interviews, data was gathered and analysed from the posts of two purposely selected niche authorities on Facebook and Twitter. The findings indicate that niche authorities maintain their status by being consistent, prompt, informative, resourceful and interactive in their postings on the social media platform. The study also discovered that even though niche authorities are motivated by both public interest-altruism and interest-self-serving, the latter had a higher of motivation than the former.

Keywords: social medida, citizen journalist, niche authorities, selective processes theory

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Authors: Romulo D. C. Santos, Silvio M. A. Gama, Ramiro G. R. Camacho

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In this present paper, the thermos-fluid dynamics considering the mixed convection (natural and forced convections) and the principles of turbulence flow around complex geometries have been studied. In these applications, it was necessary to analyze the influence between the flow field and the heated immersed body with constant temperature on its surface. This paper presents a study about the Newtonian incompressible two-dimensional fluid around isothermal geometry using the immersed boundary method (IBM) with the virtual physical model (VPM). The numerical code proposed for all simulations satisfy the calculation of temperature considering Dirichlet boundary conditions. Important dimensionless numbers such as Strouhal number is calculated using the Fast Fourier Transform (FFT), Nusselt number, drag and lift coefficients, velocity and pressure. Streamlines and isothermal lines are presented for each simulation showing the flow dynamics and patterns. The Navier-Stokes and energy equations for mixed convection were discretized using the finite difference method for space and a second order Adams-Bashforth and Runge-Kuta 4th order methods for time considering the fractional step method to couple the calculation of pressure, velocity, and temperature. This work used for simulation of turbulence, the Smagorinsky, and Spalart-Allmaras models. The first model is based on the local equilibrium hypothesis for small scales and hypothesis of Boussinesq, such that the energy is injected into spectrum of the turbulence, being equal to the energy dissipated by the convective effects. The Spalart-Allmaras model, use only one transport equation for turbulent viscosity. The results were compared with numerical data, validating the effect of heat-transfer together with turbulence models. The IBM/VPM is a powerful tool to simulate flow around complex geometries. The results showed a good numerical convergence in relation the references adopted.

Keywords: immersed boundary method, mixed convection, turbulence methods, virtual physical model

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Authors: Bruno Baptista, Andreia S. R. Oliveira, Patricia V. Mendonca, Jorge F. J. Coelho, Fani Sousa

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Drug delivery systems are designed to allow adequate protection and controlled delivery of drugs to specific locations. These systems aim to reduce side effects and control the biodistribution profile of drugs, thus improving therapeutic efficacy. This study involved the synthesis of polymeric nanoparticles, based on amphiphilic diblock copolymers, comprising a biocompatible, poly (oligo (ethylene oxide) methyl ether methacrylate (POEOMA) as hydrophilic segment and a pH-sensitive block, the poly (2-diisopropylamino)ethyl methacrylate) (PDPA). The objective of this work was the development of polymeric pH-responsive nanoparticles to encapsulate and carry small RNAs as a model to further develop non-coding RNAs delivery systems with therapeutic value. The responsiveness of PDPA to pH allows the electrostatic interaction of these copolymers with nucleic acids at acidic pH, as a result of the protonation of the tertiary amine groups of this polymer at pH values below its pKa (around 6.2). Initially, the molecular weight parameters and chemical structure of the block copolymers were determined by size exclusion chromatography (SEC) and nuclear magnetic resonance (1H-NMR) spectroscopy, respectively. Then, the complexation with small RNAs was verified, generating polyplexes with sizes ranging from 300 to 600 nm and with encapsulation efficiencies around 80%, depending on the molecular weight of the polymers, their composition, and concentration used. The effect of pH on the morphology of nanoparticles was evaluated by scanning electron microscopy (SEM) being verified that at higher pH values, particles tend to lose their spherical shape. Since this work aims to develop systems for the delivery of non-coding RNAs, studies on RNA protection (contact with RNase, FBS, and Trypsin) and cell viability were also carried out. It was found that they induce some protection against constituents of the cellular environment and have no cellular toxicity. In summary, this research work contributes to the development of pH-sensitive polymers, capable of protecting and encapsulating RNA, in a relatively simple and efficient manner, to further be applied on drug delivery to specific sites where pH may have a critical role, as it can occur in several cancer environments.

Keywords: drug delivery systems, pH-responsive polymers, POEOMA-b-PDPA, small RNAs

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Authors: Babatunde J. Falaye

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In this study, we obtain the approximate analytical solutions of the radial Schrödinger equation for the Deng-Fan diatomic molecular potential by using exact quantization rule approach. The wave functions have been expressed by hypergeometric functions via the functional analysis approach. An extension to rotational-vibrational energy eigenvalues of some diatomic molecules are also presented. It is shown that the calculated energy levels are in good agreement with the ones obtained previously E_nl-D (shifted Deng-Fan).

Keywords: Schrödinger equation, exact quantization rule, functional analysis, Deng-Fan potential

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Authors: Meitham Amereh, Mohsen Akbari, Ben Nadler

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Cancer has been recognized as one of the most challenging problems in biology and medicine. Aggressive tumors are a lethal type of cancers characterized by high genomic instability, rapid progression, invasiveness, and therapeutic resistance. Their behavior involves complicated molecular biology and consequential dynamics. Although tremendous effort has been devoted to developing therapeutic approaches, there is still a huge need for new insights into the dark aspects of tumors. As one of the key requirements in better understanding the complex behavior of tumors, mathematical modeling and continuum physics, in particular, play a pivotal role. Mathematical modeling can provide a quantitative prediction on biological processes and help interpret complicated physiological interactions in tumors microenvironment. The pathophysiology of aggressive tumors is strongly affected by the extracellular cues such as stresses produced by mechanical forces between the tumor and the host tissue. During the tumor progression, the growing mass displaces the surrounding extracellular matrix (ECM), and due to the level of tissue stiffness, stress accumulates inside the tumor. The produced stress can influence the tumor by breaking adherent junctions. During this process, the tumor stops the rapid proliferation and begins to remodel its shape to preserve the homeostatic equilibrium state. To reach this, the tumor, in turn, upregulates epithelial to mesenchymal transit-inducing transcription factors (EMT-TFs). These EMT-TFs are involved in various signaling cascades, which are often associated with tumor invasiveness and malignancy. In this work, we modeled the tumor as a growing hyperplastic mass and investigated the effects of mechanical stress from surrounding ECM on tumor invasion. The invasion is modeled as volume-preserving inelastic evolution. In this framework, principal balance laws are considered for tumor mass, linear momentum, and diffusion of nutrients. Also, mechanical interactions between the tumor and ECM is modeled using Ciarlet constitutive strain energy function, and dissipation inequality is utilized to model the volumetric growth rate. System parameters, such as rate of nutrient uptake and cell proliferation, are obtained experimentally. To validate the model, human Glioblastoma multiforme (hGBM) tumor spheroids were incorporated inside Matrigel/Alginate composite hydrogel and was injected into a microfluidic chip to mimic the tumor’s natural microenvironment. The invasion structure was analyzed by imaging the spheroid over time. Also, the expression of transcriptional factors involved in invasion was measured by immune-staining the tumor. The volumetric growth, stress distribution, and inelastic evolution of tumors were predicted by the model. Results showed that the level of invasion is in direct correlation with the level of predicted stress within the tumor. Moreover, the invasion length measured by fluorescent imaging was shown to be related to the inelastic evolution of tumors obtained by the model.

Keywords: cancer, invasion, mathematical modeling, microfluidic chip, tumor spheroids

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Authors: Purba Biswas, Priyanka Dey

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Worldwide rapid urbanisation has accelerated city expansion in both developed and developing nations. This unprecedented urbanisation trend due to the increasing population and economic growth has caused challenges for the decision-makers in city planning and urban management. Metropolitan cities, class-I towns, and major urban centres undergo a continuous process of evolution due to interaction between socio-cultural and economic attributes. This constant evolution leads to urban expansion in all directions. Understanding the patterns and dynamics of urban built-up growth is crucial for policymakers, urban planners, and researchers, as it aids in resource management, decision-making, and the development of sustainable strategies to address the complexities associated with rapid urbanisation. Identifying spatio-temporal patterns of urban growth has emerged as a crucial challenge in monitoring and assessing present and future trends in urban development. Analysing urban growth patterns and tracking changes in land use is an important aspect of urban studies. This study analyses spatio-temporal urban transformations and land-use and land cover changes using remote sensing and GIS techniques. Built-up growth analysis has been done for the city of Surat as a case example, using the GIS tools of NDBI and GIS models of the Built-up Urban Density Index and Shannon Entropy Index to identify trends and the geographical direction of transformation from 2005 to 2020. Surat is one of the fastest-growing urban centres in both the state and the nation, ranking as the 4th fastest-growing city globally. This study analyses the dynamics of urban built-up area transformations both zone-wise and geographical direction-wise, in which their trend, rate, and magnitude were calculated for the period of 15 years. This study also highlights the need for analysing and monitoring the urban growth pattern of class-I cities in India using spatio-temporal and quantitative techniques like GIS for improved urban management.

Keywords: urban expansion, built-up, geographic information system, remote sensing, Shannon’s entropy

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Authors: Zebiniso Mukhsinova

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This article discusses the dynamics of the historical development of the Bukhara school of copper-stamped products. Copper embossing is one of the leading crafts of Uzbek decorative and applied art. A critical and analytical assessment of innovative ideas, artistic and technological features, which arose as a result of the inter-regional synthesis of a local school, is presented. The article includes a detailed analysis of exhibits in museum collections, a research of the scientific papers of leading art critics and differs from previous studies in this area.

Keywords: applied art, copper embossing, metalwork, ewer, tray, Bukhara school

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Authors: Gowtham Kalkere Jayanna, Mohamad Nazri Husin

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Graph theory, chemistry, and technology are all combined in cheminformatics. The structure and physiochemical properties of organic substances are linked using some useful graph invariants and the corresponding molecular graph. In this paper, we study specific reverse topological indices such as the reverse sum-connectivity index, the reverse Zagreb index, the reverse arithmetic-geometric, and the geometric-arithmetic, the reverse Sombor, the reverse Nirmala indices for the bistar graphs B (n: m) and the corona product Kₘ∘Kₙ', where Kₙ' Represent the complement of a complete graph Kₙ.

Keywords: reverse topological indices, bistar graph, the corona product, graph

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Authors: Linmin Zhang

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Entrained-flow gasification technology is considered the most promising gasification technology because of its clean and efficient utilization characteristics. The stable fluidity of slag at high temperatures is the key to affecting the long-period operation of the gasifier. The diversity and differences of coal ash-slag systems make it difficult to meet the requirements for stable slagging in entrained-flow gasifiers. Therefore, coal blending or adding fluxes has been used in industry for a long time to improve the flow behavior of coal ash. As a by-product of the indirect coal liquefaction process, indirect coal liquefaction residue (ICLR) is a kind of industrial solid waste that is usually disposed of by stacking or landfilling. However, this disposal method will not only occupy land resources but also cause serious pollution to soil and water bodies by leachate containing toxic and harmful metals. As a carbon-containing matrix, ICLR is not only a kind of waste but also a kind of energy substance. Utilizing existing industrial gasifiers to blend combustion ICLR can not only transform industrial solid waste into fuel but also save coal resources. Moreover, the ICLR usually contains a unique ash chemical composition different from coal, which will affect the slagging performance of the gasifier. Therefore, exploring the effect of the ash addition in ICLR on the coal ash flow behavior can not only improve the slagging performance and gasification efficiency of entrained-flow gasifier by using the unique ash chemical composition of ICLR but also provide some theoretical support for the large-scale consumption of industrial solid waste. Combining molecular dynamics simulation with Raman spectroscopy experiment, the effect of ICLR addition on slag structure and fluidity was explained, and the relationship between the evolution law of slag short/medium range microstructure and macroscopic flow behavior was discussed. The research found that the high silicon and aluminum content in coal ash led to the formation of complex [SiO₄]⁴- tetrahedron and [AlO₄]⁵- tetrahedron structures at high temperature, and the [SiO₄]⁴- tetrahedron and [AlO₄]⁵- tetrahedron were connected by oxygen atoms to form a multi-membered ring structure with high polymerization degree. Due to the action of the multi-membered ring structure, the internal friction in the slag increased, and the viscosity value was higher on the macro-level. As a network-modified ion, Fe2+ could replace Si4+ and Al3+ in the multi-membered ring structure and combine with O2-, which will destroy the bridge oxygen (BO) structure and transform more complex tri cluster oxygen (TO) and bridge oxygen (BO) into simple non-bridge oxygen (NBO) structure. As a result, a large number of multi-membered rings with high polymerization degrees were depolymerized into low-membered rings with low polymerization degrees. The evolution of oxygen types and ring structures in slag reduced the structure complexity and polymerization degree of coal ash slag, resulting in a decrease in the viscosity of coal ash slag.

Keywords: ash slag, coal gasification, fluidity, industrial solid waste, slag structure

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Authors: Mohammadjavad Sotoudeheian

Abstract:

COVID-19, which began in December 2019, uses the angiotensin-converting enzyme 2 (ACE2) receptor to enter and spread through the cells. ACE2 mRNA is present in almost every organ, including nasopharynx, lung, as well as the brain. Ports of entry of SARS-CoV-2 into the central nervous system (CNS) may include arterial circulation, while viremia is remarkable. However, it is imperious to develop neurological symptoms evaluation CSF analysis in patients with COVID-19, but theoretically, ACE2 receptors are expressed in cerebellar cells and may be a target for SARS-CoV-2 infection in the brain. Recent evidence agrees that SARS-CoV-2 can impact the brain through direct and indirect injury. Two biomarkers for CNS injury, glial fibrillary acidic protein (GFAP) and neurofilament light chain (NFL) detected in the plasma of patients with COVID-19. NFL, an axonal protein expressed in neurons, is related to axonal neurodegeneration, and GFAP is over-expressed in CNS inflammation. GFAP cytoplasmic accumulation causes Schwan cells to misfunction, so affects myelin generation, reduces neuroskeletal support over NfLs during CNS inflammation, and leads to axonal degeneration. Interleukin-6 (IL-6), which extensively over-express due to interleukin storm during COVID-19 inflammation, regulates gene expression, as well as GFAP through STAT molecular pathway. IL-6 also impresses the phosphoinositide 3-kinase (PI3K)/STAT/smads pathway. The PI3K/ protein kinase B (Akt) pathway is the main modulator upstream of the mammalian target of rapamycin (mTOR), and alterations in this pathway are common in neurodegenerative diseases. Most neurodegenerative diseases show a disruption of autophagic function and display an abnormal increase in protein aggregation that promotes cellular death. Therefore, induction of autophagy has been recommended as a rational approach to help neurons clear abnormal protein aggregates and survive. The mTOR is a major regulator of the autophagic process and is regulated by cellular stressors. The mTORC1 pathway and mTORC2, as complementary and important elements in mTORC1 signaling, have become relevant in the regulation of the autophagic process and cellular survival through the extracellular signal-regulated kinase (ERK) pathway.

Keywords: mTORC1, COVID-19, PI3K, autophagy, neurodegeneration

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Authors: Mohsen Solimani Babarsad, Payam Taheri

Abstract:

Numerical results of vertical slot fishways with and without cylinders study are presented. The simulated results and the measured data in the fishways are compared to validate the application of the model. This investigation is made using FLUENT V.6.3, a Computational Fluid Dynamics solver. Advantages of using these types of numerical tools are the possibility of avoiding the St.-Venant equations’ limitations, and turbulence can be modeled by means of different models such as the k-ε model. In general, the present study has demonstrated that the CFD model could be useful for analysis and design of vertical slot fishways with cylinders.

Keywords: slot Fish-way, CFD, k-ε model, St.-Venant equations’

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Authors: Tengfei He, Mengjie Zhang, Baosheng Jin

Abstract:

In this study, the low-cost halloysite (Hal) was utilized for the first time to enhance the solid-phase enrichment and stability of heavy metals (HMs) during solid waste pyrolysis through experimental and theoretical methods, and compared with kaolinite (Kao). Experimental results demonstrated that Hal was superior to Kao in improving the solid-phase enrichment of HMs. Adding Hal reduced the proportion of HMs in the unstable fraction (F1+F2), consequently lowering the environmental risk of biochar and the extractable state of HMs. Through Grand canonical Monte Carlo and Density Functional Theory (DFT) simulations, the adsorption amounts and adsorption mechanisms of Cd/Pb compound on Hal/Kao surfaces were analyzed. The adsorption amounts of HMs by Hal were significantly higher than Kao and decreased with increasing temperature, and the difference in adsorption performance caused by structural bending was negligible. The DFT results indicated that Cd/Pb monomers were stabilized by establishing covalent bonds with OH or reactive O atoms on the Al-(0 0 1) surface, whereas the covalent bonds with ionic bonding properties formed between Cl atoms and unsaturated Al atoms played a crucial role in stabilizing HM chlorides. This study highlights the potential of Hal in stabilizing HMs during pyrolysis without requiring any modifications.

Keywords: heavy metals, halloysite, density functional theory, grand canonical Monte Carlo

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Authors: Sakinah Abdullah, Rosna Mat Taha

Abstract:

Antioxidants are compounds that protect cells against the damaging effects of reactive oxygen species such as singlet oxygen, superoxide, peroxyl radicals, and peroxynitrite which result in oxidative stress leading to cellular damage. Natural antioxidant are in high demand because of their potential in health promotion and disease prevention and their improved safety and consumer acceptability. Plants are rich sources of natural antioxidant. Dioscorea alata L. known as 'ubi badak' in Malaysia were well known for their antioxidant content, but this plant was seasonal. Thus, tissue culture technique was used to mass propagate this plant. In the present work, a comparative study between in vitro (from tissue culture) and in vivo (from intact plant) samples of Dioscorea alata L. for their antioxidant potential by 2,2-diphenil -1- picrylhydrazyl (DPPH) radical scavenging activity method and their total phenolic and flavonoid contents were carried out. All samples had better radical scavenging activity but in vivo samples had the strongest radical scavenging activity compared to in vitro samples. Furthermore, tubers from in vivo samples showed the greatest free radical scavenging effect and comparatively greater phenolic content than in vitro samples.

Keywords: Dioscorea alata, tissue culture, antioxidant, in vivo, in vitro, DPPH

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Authors: V. Antevska, B. Dejanova, L. Todorovska, J. Pluncevic, E. Sivevska, S. Petrovska, S. Mancevska, I. Karagjozova

Abstract:

Introduction: The aim of this study was to optimise the laboratory oxidative stress (OS) markers in soccer players. Material and methods: In a number of 37 soccer players (21±3 years old) and 25 control subjects (sedenters), plasma samples were taken for d-ROMs (reactive oxygen metabolites) and NO (nitric oxide) determination. The d-ROMs test was performed by measurement of hydroperoxide levels (Diacron, Italy). For NO determination the method of nitrate enzyme reduction with the Greiss reagent was used (OXIS, USA). The parameters were taken after the training of the soccer players and were compared with the control group. Training was considered as maximal exercise treadmill test. The criteria of maximum loading for each subject was established as >95% maximal heart rate. Results: The level of d-ROMs was found to be increased in the soccer players vs. control group but no significant difference was noticed. After the training d-ROMs in soccer players showed increased value of 299±44 UCarr (p<0.05). NO showed increased level in all soccer players vs. controls but significant difference was found after the training 102±29 μmol (p<0.05). Conclusion: Due to these results we may suggest that the measuring these OS markers in sport medicine may be useful for better estimation and evaluation of the training program. More oxidative stress should be used to clarify optimization of the training intensity program.

Keywords: oxidative stress markers, soccer players, training, sport

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Authors: A. Giniatoulline

Abstract:

A nonlinear model of the mathematical fluid dynamics which describes the motion of an incompressible viscous rotating fluid in a homogeneous gravitational field is considered. The model is a generalization of the known Navier-Stokes system with the addition of the Coriolis parameter and the equations for changeable density. An explicit algorithm for the solution is constructed, and the proof of the existence and uniqueness theorems for the strong solution of the nonlinear problem is given. For the linear case, the localization and the structure of the spectrum of inner waves are also investigated.

Keywords: Galerkin method, Navier-Stokes equations, nonlinear partial differential equations, Sobolev spaces, stratified fluid

Procedia PDF Downloads 295