Search results for: molecular modelling

Authors: Nutthawadee Jampanil, Kattareeya Kumthip, Niwat Maneekarn, Pattara Khamrin

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Rotavirus A is one of the leading causes of acute gastroenteritis in children younger than five years of age, especially in low-income countries in Africa and South Asia. Two live-attenuated oral rotavirus vaccines, Rotarix and RotaTeq, have been introduced into routine immunization programs in many countries and have proven highly effective in reducing the burden of rotavirus-associated morbidity and mortality. In Thailand, Rotarix and RotaTeq vaccines have been included in the national childhood immunization program since 2020. The objectives of this research are to conduct a molecular epidemiological study and to characterize rotavirus genotypes circulating in pediatric patients with acute diarrhea in Chiang Mai, Thailand, from 2020-2022 after the implementation of rotavirus vaccines. Out of 858 stool specimens, 26 (3.0%) were positive for rotavirus A. G3P[8] (23.0%) was detected as the most predominant genotype, followed by G1P[8] (19.2%), G8P[8] (19.2%), G9P[8] (15.3%), G2P[4] (7.7%), G1P[6] (3.9%), G9P[4] (3.9%), and G8P[X] (3.9%). In addition, the uncommon rotavirus strain G3P[23] (3.9%) was also detected in this study, and this G3P[23] strain displayed a genetic background similar to the porcine rotavirus. In conclusion, there was a dramatic change in the prevalence of rotavirus A infection and the diversity of rotavirus A genotypes in pediatric patients in Chiang Mai, Northern Thailand, in the rotavirus post-vaccination period. The finding obtained from this research contributes to a better understanding of rotavirus epidemiology after rotavirus vaccine introduction. Furthermore, the identification of unusual G and P genotype combination strains provides significant evidence for the potential interspecies transmission between human and animal rotaviruses.

Keywords: rotavirus, infectious disease, gastroenteritis, Thailand

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Authors: Ibrahim Ilker Ozyigit, Fatih Tabanli, Sezin Adinir

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In this study, Ascochyta blight resistance was investigated in 34 registered chickpea varieties, which are widely planting in different regions of Turkey. For this aim, molecular marker techniques, such as STMS, RAPD and ISSR were used. Ta2, Ta146 and Ts54 primers were used for STMS, while UBC733 and UBC681 primers for RAPD, and UBC836 and UBC858 primers for ISSR. Ta2, Ts54 and Ta146 (STMS), and UBC733 (RAPD) primers demonstrated the distinctive feature for Ascochyta blight resistance. Ta2, Ts54 and Ta146 primers yielded the quite effective results in detection of resistant and sensitive varieties. Besides, UBC 733 primer distinguished all kinds of standard did not give any reliable results for other varieties since it demonstrated all as resistant. In addition, monomorphic bands were obtained from UBC681 (RAPD), and UBC836 and UBC858 (ISSR) primers, not demonstrating reliable results in detection of resistance against Ascochyta blight disease. Obtained results informed us about both disease resistance and genetic diversity in registered Turkish chickpea varieties. This project was funded through the Scientific Research Projects of Marmara University under Grant Number FEN-C-YLP-070617-0365 and The Scientific and Technological Research Council of Turkey (TUBITAK) under Grant Number 113O070.

Keywords: plant genetics, ISSR, RAPD, STMS

Procedia PDF Downloads 199

Authors: Nurulhuda A. Manaf, Nor Najihah Zainal Abidin, Nur Amalina Jamaludin

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Coordinating service interactions are a vital part of developing distributed applications that are built up as networks of autonomous participants, e.g., software components, web services, online resources, involve a collaboration between a diverse number of participant services on different providers. The complexity in coordinating service interactions reflects how important the techniques and approaches require for designing and coordinating the interaction between participant services to ensure the overall goal of a collaboration between participant services is achieved. The objective of this research is to develop capability of steering a complex service interaction towards a desired outcome. Therefore, an efficient technique for modelling, generating, and verifying the coordination of service interactions is developed. The developed model describes service interactions using service choreographies approach and focusing on a declarative approach, advocating an Object Management Group (OMG) standard, Semantics of Business Vocabulary and Rules (SBVR). This model, namely, SBVR model for service choreographies focuses on a declarative deontic rule expressing both obligation and prohibition, which can be more useful in working with coordinating service interactions. The generated SBVR model is then be formulated and be transformed into Alloy model using Alloy Analyzer for verifying the generated SBVR model. The transformation of SBVR into Alloy allows to automatically generate the corresponding coordination of service interactions (service choreography), hence producing an immediate instance of execution that satisfies the constraints of the specification and verifies whether a specific request can be realised in the given choreography in the generated choreography.

Keywords: service choreography, service coordination, behavioural modelling, complex interactions, declarative specification, verification, model transformation, semantics of business vocabulary and rules, SBVR

Procedia PDF Downloads 154

Authors: Kkochorong Park, Keun Cheon Kim, Hyoban Lee, Eun Ju Lee, Bongsoo Kim

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Introduction of biomaterials such as DNA, RNA, proteins is important for many research areas. There are many methods to introduce biomaterials into living organisms like tissue and cells. To introduce biomaterials, several indirect methods including virus‐mediated delivery, chemical reagent (i.e., lipofectamine), electrophoresis have been used. Such methods are passive delivery using an endocytosis process of cell, reducing an efficiency of delivery. Unlike the indirect delivery method, it has been reported that a direct delivery of exogenous biomolecules into nucleus have been more efficient to expression or integration of biomolecules. Nano-sized material is beneficial for detect signal from cell or deliver stimuli/materials into the cell at cellular and molecular levels, due to its similar physical scale. Especially, because 1 dimensional (1D) nanomaterials such as nanotube, nanorod and nanowire with high‐aspect ratio have nanoscale geometry and excellent mechanical, electrical, and chemical properties, they could play an important role in molecular and cellular biology. In this study, by using single crystalline 1D noble metal nanowire, we fabricated nano-sized 1D injector which can successfully interface with living cells and directly deliver biomolecules into several types of cell line (i.e., stem cell, mammalian embryo) without inducing detrimental damages on living cell. This nano-bio technology could be a promising and robust tool for introducing exogenous biomaterials into living organism.

Keywords: DNA, gene delivery, nanoinjector, nanowire

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Authors: Lubem Matthew Kwaghkor

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Terrorism, which remains one of the largest threats faced by various nations and communities around the world, including Nigeria, is the calculated use of violence to create a general climate of fear in a population to attain particular goals that might be political, religious, or economical. Several terrorist groups are currently active in Nigeria, leading to attacks on both civil and military targets. Among these groups, Boko Haram is the deadliest terrorist group operating majorly in Borno State. The southern part of Borno State in North-Eastern Nigeria has been plagued by terrorism, insurgency, and conflict for several years. Understanding the dynamics of terrorism is crucial for developing effective strategies to mitigate its impact on communities and to facilitate peace-building efforts. This research aims to develop a mathematical model that captures the dynamics of terrorism within the southern part of Borno State, Nigeria, capturing both government and local community intervention strategies as control measures in combating terrorism. A compartmental model of five nonlinear differential equations is formulated. The model analyses show that a feasible solution set of the model exists and is bounded. Stability analyses show that both the terrorism free equilibrium and the terrorism endermic equilibrium are asymptotically stable, making the model to have biological meaning. Optimal control theory will be employed to identify the most effective strategy to prevent or minimize acts of terrorism. The research outcomes are expected to contribute towards enhancing security and stability in Southern Borno State while providing valuable insights for policymakers, security agencies, and researchers. This is an ongoing research.

Keywords: modelling, terrorism, optimal control, susceptible, non-susceptible, community intervention

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Authors: Aziz Ghoufi, Ayman Kanaan

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Clean water is ubiquitous from drinking to agriculture and from energy supply to industrial manufacturing. Since the conventional water sources are becoming increasingly rare, the development of new technologies for water supply is crucial to address the world’s clean water needs in the 21st century. Desalination is in many regards the most promising approach to long-term water supply since it potentially delivers an unlimited source of fresh water. Seawater desalination using reverse osmosis (RO) membranes has become over the past decade a standard approach to produce fresh water. While this technology has proven to be efficient, it remains however relatively costly in terms of energy input due to the use of high-pressure pumps resulting of the low water permeation through polymeric RO membranes. Recently, water channels incorporated in lipidic and polymeric membranes were demonstrated to provide a selective water translocation that enables to break permeability- selectivity trade-off. Biomimetic Artificial Water channels (AWCs) are becoming highly attractive systems to achieve a selective transport of water. The first developed AWCs formed from imidazole quartet (I-quartet) embedded in lipidic membranes exhibited an ion selectivity higher than AQPs however associated with a lower water flow performance. Recently it has been conducted pioneer work in this field with the fabrication of the first AWC@Polyamide(PA) composite membrane with outstanding desalination performance. However, the microscopic desalination mechanism in play is still unknown and its understanding represents the shortest way for a long-term conception and design of AWC@PA composite membranes with better performance. In this work we gain an unprecedented fundamental understanding and rationalization of the nanostructuration of the AWC@PA membranes and the microscopic mechanism at the origin of their water transport performance from advanced molecular simulations. Using osmotic molecular dynamics simulations and a non-equilibrium method with water slab control, we demonstrate an increase in porosity near the AWC@PA interfaces, enhancing water transport without compromising the rejection rate. Indeed, the water transport pathways exhibit a single-file structure connected by hydrogen bonds. Finally, by comparing AWC@PA and PA membranes, we show that the difference in water flux aligns well with experimental results, validating the model used.

Keywords: water desalination, biomimetic membranes, molecular simulation, nanochannels

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Authors: Amjad Almunyif, Amra Alhassni, Sultan Alhassan, Maryam Al Huwayz, Saud Alotaibi, Abdulaziz Almalki, Mohamed Henini

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The effect of rapid thermal annealing (RTA) on the optical properties of InAs quantum dots (QDs) grown at an As overpressure of 2x 10⁻⁶ Torr by molecular beam epitaxy (MBE) on (100) and (311)B GaAs substrates was investigated using photoluminescence (PL) technique. PL results showed that for the as-grown samples, the QDs grown on the high index plane (311)B have lower PL intensity and lower full width at half maximum (FWHM) than those grown on the conventional (100) plane. The latter demonstrates that the (311)B QDs have better size uniformity than (100) QDs. Compared with as-grown samples, a blue-shift was observed for all samples with increasing annealing temperature from 600°C to 700°C. For (100) samples, a narrowing of the FWHM was observed with increasing annealing temperature from 600°C to 700°C. However, in (311)B samples, the FWHM showed a different behaviour; it slightly increased when the samples were annealed at 600°C and then decreased when the annealing temperature increased to 700°C. As expected, the PL peak intensity for all samples increased when the laser excitation power increased. The PL peak energy temperature dependence showed a strong redshift when the temperature was increased from 10 K to 120 K. The PL peak energy exhibited an abnormal S-shape behaviour as a function of temperature for all samples. Most samples exhibited a significant enhancement in their activation energies when annealed at 600°C and 700°C, suggesting that annealing annihilated defects created during sample growth.

Keywords: RTA, QDs, InAs, MBE

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Authors: Khalil Ahmad Kakar

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In developing countries increasing the automobile and low capacity public transport (para-transit) which are creating congestion, pollution, noise, and traffic accident are the most critical quandary. These issues are under the analysis of assessors to break down the puzzle and propose sustainable urban public transport system. Kabul city is one of those urban areas that the inhabitants are suffering from lack of tolerable and friendly public transport system. The city is the most-populous and overcrowded with around 4.5 million population. The para-transit is the only dominant public transit system with a very poor level of services and low capacity vehicles (6-20 passengers). Therefore, this study after detailed investigations suggests bus rapid transit (BRT) system in Kabul City. It is aimed to mitigate the role of informal transport and decreases congestion. The research covers three parts. In the first part, aggregated travel demand modelling (four-step) is applied to determine the number of users for para-transit and assesses BRT network based on higher passenger demand for public transport mode. In the second part, state preference (SP) survey and binary logit model are exerted to figure out the utility of existing para-transit mode and planned BRT system. Finally, the impact of predicted BRT system on para-transit is evaluated. The extracted outcome based on high travel demand suggests 10 km network for the proposed BRT system, which is originated from the district tenth and it is ended at Kabul International Airport. As well as, the result from the disaggregate travel mode-choice model, based on SP and logit model indicates that the predicted mass rapid transit system has higher utility with the significant impact regarding the reduction of para-transit.

Keywords: BRT, para-transit, travel demand modelling, Kabul City, logit model

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Authors: Emma K. Sales

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Durian is the flagship fruit of Mindanao and there is an abundance of several cultivars with many confusing identities/ names. The project was conducted to develop procedure for reliable and rapid detection and sorting of durian planting materials. Moreover, it is also aimed to establish specific genetic or DNA markers for routine testing and authentication of durian cultivars in question. The project developed molecular procedures for routine testing. SSR primers were also screened and identified for their utility in discriminating durian cultivars collected. Results of the study showed the following accomplishments; 1. Twenty (29) SSR primers were selected and identified based on their ability to discriminate durian cultivars, 2. Optimized and established standard procedure for identification and authentication of Durian cultivars 3. Genetic profile of durian is now available at Biotech Unit. Our results demonstrate the relevance of using molecular techniques in evaluating and identifying durian clones. The most polymorphic primers tested in this study could be useful tools for detecting variation even at the early stage of the plant especially for commercial purposes. The process developed combines the efficiency of the microsatellites development process with the optimization of non-radioactive detection process resulting in a user-friendly protocol that can be performed in two (2) weeks and easily incorporated into laboratories about to start microsatellite development projects. This can be of great importance to extend microsatellite analyses to other crop species where minimal genetic information is currently available. With this, the University can now be a service laboratory for routine testing and authentication of durian clones.

Keywords: DNA, SSR analysis, genotype, genetic diversity, cultivars

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Authors: Laura Isabel Guarin, Juliana Vargas, Philippe Chang

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The analysis and study of Open Channel flow dynamics for River applications has been based on flow modelling using discreet numerical models based on hydrodynamic equations. The overall spatial characteristics of rivers, i.e. its length to depth to width ratio generally allows one to correctly disregard processes occurring in the vertical or transverse dimensions thus imposing hydrostatic pressure conditions and considering solely a 1D flow model along the river length. Through a calibration process an accurate flow model may thus be developed allowing for channel study and extrapolation of various scenarios. The Magdalena River in Colombia is a large river basin draining the country from South to North with 1550 km with 0.0024 average slope and 275 average width across. The river displays high water level fluctuation and is characterized by a series of meanders. The city of La Dorada has been affected over the years by serious flooding in the rainy and dry seasons. As the meander is evolving at a steady pace repeated flooding has endangered a number of neighborhoods. This study has been undertaken in pro of correctly model flow characteristics of the river in this region in order to evaluate various scenarios and provide decision makers with erosion control measures options and a forecasting tool. Two field campaigns have been completed over the dry and rainy seasons including extensive topographical and channel survey using Topcon GR5 DGPS and River Surveyor ADCP. Also in order to characterize the erosion process occurring through the meander, extensive suspended and river bed samples were retrieved as well as soil perforation over the banks. Hence based on DEM ground digital mapping survey and field data a 2DH flow model was prepared using the Iber freeware based on the finite volume method in a non-structured mesh environment. The calibration process was carried out comparing available historical data of nearby hydrologic gauging station. Although the model was able to effectively predict overall flow processes in the region, its spatial characteristics and limitations related to pressure conditions did not allow for an accurate representation of erosion processes occurring over specific bank areas and dwellings. As such a significant helical flow has been observed through the meander. Furthermore, the rapidly changing channel cross section as a consequence of severe erosion has hindered the model’s ability to provide decision makers with a valid up to date planning tool.

Keywords: erosion, finite volume method, flow dynamics, flow modelling, meander

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Authors: Mariana Gomez Gomez, Maria Elena Sanchez Vergara

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Many sustainable approaches to generate electric energy have emerged in the last few decades; one of them is through solar cells. Yet, this also has the disadvantage of highly polluting inorganic semiconductor manufacturing processes. Therefore, the use of molecular semiconductors must be considered. In this work, allene compounds C24H26O4 and C24H26O5 were used as dopants to manufacture semiconductors films based on PbPc by high-vacuum evaporation technique. IR spectroscopy was carried out to determine the phase and any significant chemical changes which may occur during the thermal evaporation. According to UV-visible spectroscopy and Tauc’s model, the deposition process generated thin films with an activation energy range of 1.47 to 1.55 eV for direct transitions and 1.29 to 1.33 eV for indirect transitions. These values place the manufactured films within the range of low bandgap semiconductors. The flexible devices were manufactured: polyethylene terephthalate (PET), Indium tin oxide (ITO)/organic semiconductor/ Cubic Close Packed (CCP). The characterization of the devices was carried out by evaluating electrical conductivity using the four-probe collinear method. I-V curves were obtained under different lighting conditions at room temperature. OS1 (PbPc/C24H26O4) showed an Ohmic behavior, while OS2 (PbPc/C24H26O5) reached higher current values ​​at lower voltages. The results obtained show that the semiconductors devices doped with allene compounds can be used in the manufacture of optoelectronic devices.

Keywords: electrical properties, optical gap, phthalocyanine, thin film.

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Authors: Shradha S. Binani, P. S. Bodke, R. V. Joat

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Recent decades have witnessed an exponential growth in the field of acoustical parameters and ultrasound on solid, liquid and gases. Ultrasonic propagation parameters yield valuable information regarding the behavior of liquid systems because intra and intermolecular association, dipolar interaction, complex formation and related structural changes affecting the compressibility of the system which in turn produces variations in the ultrasonic velocity. The acoustic and thermo dynamical parameters obtained in ultrasonic study show that ion-solvation is accompanied by the destruction or enhancement of the solvent structure. In the present paper the ultrasonic velocity (v), density (ρ), viscosity(η) have been measured for the pharmacological important compound 2-hydroxy substituted phenyl pyrimidine derivative (2-hydroxy-4-(4’-methoxy phenyl)-6-(2’-hydroxy-4’-methyl-5’-chlorophenyl)pyrimidine) in ethanol as a solvent by using different concentration at constant room temperature. These experimental data have been used to estimate physical parameter like adiabatic compressibility, intermolecular free length, relaxation time, free volume, specific acoustic impedance, relative association, Wada’s constant, Rao’s constant etc. The above parameters provide information in understanding the structural and molecular interaction between solute-solvent in the drug solution with respect to change in concentration.

Keywords: acoustical parameters, ultrasonic velocity, density, viscosity, 2-hydroxy substituted phenyl pyrimidine derivative

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Authors: Asma Poursoroush

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Solid-supported lipid bilayers are often used as a simple model for studies of biological membranes. The presence of a solid substrate that interacts attractively with lipid head-groups is expected to affect the phase behavior of the supported bilayer. Molecular dynamics simulations of a coarse-grained model are thus performed to investigate the phase behavior of supported one-component lipid bilayer membranes. Our results show that the attraction of the lipid head groups to the substrate leads to a phase behavior that is different from that of a free standing lipid bilayer. In particular, we found that the phase behaviors of the two leaflets are decoupled in the presence of a substrate. The proximal leaflet undergoes a clear gel-to-fluid phase transition at a temperature lower than that of a free standing bilayer, and that decreases with increasing strength of the substrate-lipid attraction. The distal leaflet, however, undergoes a change from a homogeneous liquid phase at high temperatures to a heterogeneous state consisting of small liquid and gel domains, with the average size of the gel domains that increases with decreasing temperature. While the chain order parameter of the proximal leaflet clearly shows a gel-fluid phase transition, the chain order parameter of the distal leaflet does not exhibit a clear phase transition. The decoupling in the phase behavior of the two leaflets is due to a non-symmteric lipid distribution in the two leaflets resulting from the presence of the substrate.

Keywords: membrane, substrate, molecular dynamics, simulation

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Authors: V.Barbakadze, L.Gogilashvili, L.Amiranashvili, M.Merlani, K.Mulkijanyan

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The high-molecular fractions from the several species of two genera (Symphytum and Anchusa) of Boraginaceae family Symphytum asperum, S. caucasicum, S. officinale, and Anchusa italica were isolated. According to IR, 13C and 1H NMR, 2D heteronuclear 1H/13C HSQC spectral data and 1D NOE experiment, the main structural element of these preparations was found to be a regularly substituted polyoxyethylene, namely poly[3-(3,4-dihydroxyenyl)glyceric acid] (PDPGA) or poly[oxy-1-carboxy-2-(3,4-dihydroxyphenyl)ethylene]. Such caffeic acid-derived biopolymer to our knowledge has not been known and has been identified for the first time. This compound represents a new class of natural polyethers with a residue of 3-(3,4-dihydroxyphenyl)glyceric acid as the repeating unit. Most of the carboxylic groups of PDPGA from A. italica unlike the polymer of S. asperum, S. caucasicum, and S. officinale are methylated. The 2D DOSY experiment gave the similar diffusion coefficient for the methylated and non-methylated signals of A. italica PDPGA. Both sets of signals fell in the same horizontal. This would imply a similar molecular weight for methylated and non-methylated polymers. This was further evidenced by graphic representations of the intensity decay of the 1H signals of aromatic H-2″ and H-1 at δ 7.16 and 5.24 and that of the methoxy group at δ 3.85. These three signals essentially showed the same curve shape. According to results of in vitro and in vivo experiments PDPGA of S.asperum and S.caucasicum could be considered as potential anti-inflammatory, wound healing and anti-cancer therapeutic agent.

Keywords: caffeic acid-derived polyether, poly[3-(3, 4-dihydroxyphenyl)glyceric acid], poly[oxy-1-carboxy-2-(3, 4-dihydroxyphenyl)ethylene], symphytum, anchusa

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Authors: Ionel Botef

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Studies show that, for qualitative coatings, the knowledge of cold spray technology must focus on a variety of interdisciplinary fields and a framework for problem solving. The integrated disciplines include, but are not limited to, engineering, material sciences, and physics. Due to its importance, the purpose of this paper is to summarize the state of the art of this technology alongside its theoretical and experimental studies, and explore the role and impact of physics upon cold spraying technology.

Keywords: surface engineering, cold spray, physics, modelling

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Authors: Kumbharkhane Ashok

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The time domain dielectric relaxation spectroscopy (TDRS) probes the interaction of a macroscopic sample with a time-dependent electrical field. The resulting complex permittivity spectrum, characterizes amplitude (voltage) and time scale of the charge-density fluctuations within the sample. These fluctuations may arise from the reorientation of the permanent dipole moments of individual molecules or from the rotation of dipolar moieties in flexible molecules, like polymers. The time scale of these fluctuations depends on the sample and its relative relaxation mechanism. Relaxation times range from some picoseconds in low viscosity liquids to hours in glasses, Therefore the DRS technique covers an extensive dynamical process, its corresponding frequency range from 10-4 Hz to 1012 Hz. This inherent ability to monitor the cooperative motion of molecular ensemble distinguishes dielectric relaxation from methods like NMR or Raman spectroscopy which yield information on the motions of individual molecules. An experimental set up for Time Domain Reflectometry (TDR) technique from 10 MHz to 30 GHz has been developed for the aqueous solutions. This technique has been very simple and covers a wide band of frequencies in the single measurement. Dielectric Relaxation Spectroscopy is especially sensitive to intermolecular interactions. The complex permittivity spectra of aqueous solutions have been fitted using Cole-Davidson (CD) model to determine static dielectric constants and relaxation times for entire concentrations. The heterogeneous molecular interactions in aqueous solutions have been discussed through Kirkwood correlation factor and excess properties.

Keywords: liquid, aqueous solutions, time domain reflectometry

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Authors: Niroshan K. Walgama Wellalage, Tieling Zhang, Richard Dwight

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State-based Markov deterioration models (SMDM) sometimes fail to find accurate transition probability matrix (TPM) values, and hence lead to invalid future condition prediction or incorrect average deterioration rates mainly due to drawbacks of existing nonlinear optimization-based algorithms and/or subjective function types used for regression analysis. Furthermore, a set of separate functions for each condition state with age cannot be directly derived by using Markov model for a given bridge element group, which however is of interest to industrial partners. This paper presents a new approach for generating Homogeneous SMDM model output, namely, the Modified Weibull approach, which consists of a set of appropriate functions to describe the percentage condition prediction of bridge elements in each state. These functions are combined with Bayesian approach and Metropolis Hasting Algorithm (MHA) based Markov Chain Monte Carlo (MCMC) simulation technique for quantifying the uncertainty in model parameter estimates. In this study, factors contributing to rail bridge deterioration were identified. The inspection data for 1,000 Australian railway bridges over 15 years were reviewed and filtered accordingly based on the real operational experience. Network level deterioration model for a typical bridge element group was developed using the proposed Modified Weibull approach. The condition state predictions obtained from this method were validated using statistical hypothesis tests with a test data set. Results show that the proposed model is able to not only predict the conditions in network-level accurately but also capture the model uncertainties with given confidence interval.

Keywords: bridge deterioration modelling, modified weibull approach, MCMC, metropolis-hasting algorithm, bayesian approach, Markov deterioration models

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Authors: Foo Shen Hwang, Thomas Confrey, Stephen Scully, Barry Flannery

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Thermal characterization plays an important role in battery pack design. Lithium-ion batteries have to be maintained between 15-35 °C to operate optimally. Heat is generated (Q) internally within the batteries during both the charging and discharging phases. This can be quantified using several standard methods. The most common method of calculating the batteries heat generation is through the addition of both the joule heating effects and the entropic changes across the battery. In addition, such values can be derived by identifying the open-circuit voltage (OCV), nominal voltage (V), operating current (I), battery temperature (T) and the rate of change of the open-circuit voltage in relation to temperature (dOCV/dT). This paper focuses on experimental characterization and comparative modelling of the heat generation rate (Q) across several current discharge rates (0.5C, 1C, and 1.5C) of a 18650 cell. The analysis is conducted utilizing several non-linear mathematical functions methods, including polynomial, exponential, and power models. Parameter fitting is carried out over the respective function orders; polynomial (n = 3~7), exponential (n = 2) and power function. The generated parameter fitting functions are then used as heat source functions in a 3-D computational fluid dynamics (CFD) solver under natural convection conditions. Generated temperature profiles are analyzed for errors based on experimental discharge tests, conducted at standard room temperature (25°C). Initial experimental results display low deviation between both experimental and CFD temperature plots. As such, the heat generation function formulated could be easier utilized for larger battery applications than other methods available.

Keywords: computational fluid dynamics, curve fitting, lithium-ion battery, voltage drop

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Authors: Lu Yang, Keng Po Lai

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Metformin, a well-known clinical drug against diabetes, is found with potential anti-diabetic and anti-obese benefits, as reported in increasing evidences. However, the current clinical and experimental investigations are not to reveal the detailed mechanisms of metformin-anti-obesity/hypertension. We have used the bioinformatics strategy, including network pharmacology and molecular docking methodology, to uncover the key targets and pathways of bioactive compounds against clinical disorders, such as cancers, coronavirus disease. Thus, in this report, the in-silico approach was utilized to identify the hug targets, pharmacological function, and mechanism of metformin against obesity and hypertension. The networking analysis identified 154 differentially expressed genes of obesity and hypertension, 21 interaction genes, and 6 hug genes of metformin treating hypertensive obesity. As a result, the molecular docking findings indicated the potent binding capability of metformin with the key proteins, including interleukin 6 (IL-6) and chemokine (C-C motif) Ligand 2 (CCL2), in hypertensive obesity. The metformin-exerted anti-hypertensive obesity action involved in metabolic regulation, inflammatory reaction. And the anti-hypertensive obesity mechanisms of metformin were revealed, including regulation of inflammatory and immunological signaling pathways for metabolic homeostasis in tissue and microenvironmental melioration in blood pressure. In conclusion, our identified findings with bioinformatics analysis have demonstrated the detailed hug and pharmacological targets, biological functions, and signaling pathways of metformin treating hypertensive obesity.

Keywords: metformin, obesity, hypertension, bioinformatics findings

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Authors: Shazia Mannan, Zunera Khalid, Hammad-Ul-Mubeen

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Wingless type Mouse mammary tumor virus (MMTV) Integration site-10B (Wnt10B) is an important member of the Wnt protein family that functions as cellular messenger in paracrine manner. Aberrant Wnt10B activity is the cause of several abnormalities including cancers of breast, cervix, liver, gastric tract, esophagus, pancreas as well as physiological problems like obesity, and osteoporosis. The objective of this study was to determine the possible inhibitors against aberrant expression of Wnt10B in order to prevent and treat the physiological disorders associated with it. Wnt10B3D structure was predicted by using comparative modeling and then analyzed by PROCHECK, Verify3D, and Errat. The model having 84.54% quality value was selected and acylated to satisfy the hydrophobic nature of Wnt10B. For search of inhibitors, virtual screening was performed on Natural Products (NP) database. The compounds were filtered and ligand-based screening was performed using the antagonist for mouse Wnt-3A. This resulted in a library of 272 unique compounds having most potent drug like activities for Wnt-4. Out of the 271 molecules analyzed three small molecules ZINC35442871, ZINC85876388, and ZINC00754234 having activity against Wnt4 abbarent expression were found common through docking experiment of Wnt10B. It is concluded that the three molecules ZINC35442871, ZINC85876388, and ZINC00754234 can be considered as lead compounds for performing further drug designing experiments against aberrant Wnt expressions.

Keywords: Wnt10B inhibitors, comparative computational studies, proto-oncogene, molecular docking

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Authors: Babak Safaei, Ahmad Ghanbari, Arash Rahmani

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In the present study, the free vibration characteristics of double-walled carbon nanotubes (DWCNTs) are investigated. The small-scale effects are taken into account using the Eringen’s nonlocal elasticity theory. The nonlocal elasticity equations are implemented into the different classical beam theories namely as Euler-Bernoulli beam theory (EBT), Timoshenko beam theory (TBT), Reddy beam theory (RBT), and Levinson beam theory (LBT) to analyze the free vibrations of DWCNTs in which each wall of the nanotubes is considered as individual beam with van der Waals interaction forces. Generalized differential quadrature (GDQ) method is utilized to discretize the governing differential equations of each nonlocal beam model along with four commonly used boundary conditions. Then molecular dynamics (MD) simulation is performed for a series of armchair and zigzag DWCNTs with different aspect ratios and boundary conditions, the results of which are matched with those of nonlocal beam models to extract the appropriate values of the nonlocal parameter corresponding to each type of chirality, nonlocal beam model and boundary condition. It is found that the present nonlocal beam models with their proposed correct values of nonlocal parameter have good capability to predict the vibrational behavior of DWCNTs, especially for higher aspect ratios.

Keywords: double-walled carbon nanotubes, nonlocal continuum elasticity, free vibrations, molecular dynamics simulation, generalized differential quadrature method

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Authors: Florin Leon, Silvia Curteanu

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Developing complete mechanistic models for polymerization reactors is not easy, because complex reactions occur simultaneously; there is a large number of kinetic parameters involved and sometimes the chemical and physical phenomena for mixtures involving polymers are poorly understood. To overcome these difficulties, empirical models based on sampled data can be used instead, namely regression methods typical of machine learning field. They have the ability to learn the trends of a process without any knowledge about its particular physical and chemical laws. Therefore, they are useful for modeling complex processes, such as the free radical polymerization of methyl methacrylate achieved in a batch bulk process. The goal is to generate accurate predictions of monomer conversion, numerical average molecular weight and gravimetrical average molecular weight. This process is associated with non-linear gel and glass effects. For this purpose, an adaptive sampling technique is presented, which can select more samples around the regions where the values have a higher variation. Several machine learning methods are used for the modeling and their performance is compared: support vector machines, k-nearest neighbor, k-nearest neighbor and random forest, as well as an original algorithm, large margin nearest neighbor regression. The suggested method provides very good results compared to the other well-known regression algorithms.

Keywords: batch bulk methyl methacrylate polymerization, adaptive sampling, machine learning, large margin nearest neighbor regression

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Authors: Lu Ren, You-Liang Fang, Yan-Gang Zhao

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In recent years, the application of BIM (Building Information Modelling) to construction schedule plan has been the focus of more and more researchers. In order to assess the reasonable level of the BIM-based construction schedule plan, that is whether the schedule can be completed on time, some researchers have introduced reliability theory to evaluate. In the process of evaluation, the uncertain factors affecting the construction schedule plan are regarded as random variables, and probability distributions of the random variables are assumed to be normal distribution, which is determined using two parameters evaluated from the mean and standard deviation of statistical data. However, in practical engineering, most of the uncertain influence factors are not normal random variables. So the evaluation results of the construction schedule plan will be unreasonable under the assumption that probability distributions of random variables submitted to the normal distribution. Therefore, in order to get a more reasonable evaluation result, it is necessary to describe the distribution of random variables more comprehensively. For this purpose, cubic normal distribution is introduced in this paper to describe the distribution of arbitrary random variables, which is determined by the first four moments (mean, standard deviation, skewness and kurtosis). In this paper, building the BIM model firstly according to the design messages of the structure and making the construction schedule plan based on BIM, then the cubic normal distribution is used to describe the distribution of the random variables due to the collecting statistical data of the random factors influencing construction schedule plan. Next the reliability analysis of the construction schedule plan based on BIM can be carried out more reasonably. Finally, the more accurate evaluation results can be given providing reference for the implementation of the actual construction schedule plan. In the last part of this paper, the more efficiency and accuracy of the proposed methodology for the reliability analysis of the construction schedule plan based on BIM are conducted through practical engineering case.

Keywords: BIM, construction schedule plan, cubic normal distribution, reliability analysis

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Authors: M. Inmaculada Alvarez-Fernández, Celestino González-Nicieza, M. Belén Prendes-Gero, Fernando López-Gayarre

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Among many factors affecting the stability of mining excavations, rock-bursts and tremors play a special role. These dynamic loads occur practically always and have different sources of generation. The most important of them is the commonly used mining technique, which disintegrates a certain area of the rock mass not only in the area of the planned mining, but also creates waves that significantly exceed this area affecting the structural elements. In this work it is analysed the consequences of dynamic loads over the structural elements in an underground room and pillar mine to avoid roof instabilities. With this end, dynamic loads were evaluated through in situ and laboratory tests and simulated with numerical modelling. Initially, the geotechnical characterization of all materials was carried out by mean of large-scale tests. Then, drill holes were done on the roof of the mine and were monitored to determine possible discontinuities in it. Three seismic stations and a triaxial accelerometer were employed to measure the vibrations from blasting tests, establish the dynamic behaviour of roof and pillars and develop the transmission laws. At last, computer simulations by FLAC3D software were done to check the effect of vibrations on the stability of the roofs. The study shows that in-situ tests have a greater reliability than laboratory samples because of eliminating the effect of heterogeneities, that the pillars work decreasing the amplitude of the vibration around them, and that the tensile strength of a beam and depending on its span is overcome with waves in phase and delayed. The obtained transmission law allows designing a blasting which guarantees safety and prevents the risk of future failures.

Keywords: dynamic modelling, long term instability risks, room and pillar, seismic collapse

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Authors: Leila Noori, Rosario Barone, Francesca Rappa, Antonella Marino Gammazza, Alessandra Maria Vitale, Giuseppe Donato Mangano, Giusy Sentiero, Filippo Macaluso, Kathryn H. Myburgh, Francesco Cappello, Federica Scalia

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The neuromuscular system controls, directs, and allows movement of the body through the action of neural circuits, which include motor neurons, sensory neurons, and skeletal muscle fibers. Protein homeostasis of the involved cytotypes appears crucial to maintain the correct and prolonged functions of the neuromuscular system, and both neuronal cells and skeletal muscle fibers express significant quantities of protein chaperones, the molecular machinery responsible to maintain the protein turnover. Genetic mutations or defective post-translational modifications of molecular chaperones (i.e., genetic or acquired chaperonopathies) may lead to neuromuscular disorders called as neurochaperonopathies. The limited knowledge of the effects of the defective chaperones on skeletal muscle fibers and neurons impedes the progression of therapeutic approaches. A distinct genetic variation of CCT5 gene encoding for the subunit 5 of the chaperonin CCT (Chaperonin Containing TCP1; also known as TRiC, TCP1 Ring Complex) was recently described associated with severe distal motor neuropathy by our team. In this study, we investigated the histopathological abnormalities of the skeletal muscle biopsy of the pediatric patient affected by the mutation Leu224Val in the CCT5 subunit. We provide molecular and structural features of the diseased skeletal muscle tissue that we believe may be useful to identify undiagnosed cases of this rare genetic disorder. We investigated the histological abnormalities of the affected tissue via hematoxylin and eosin staining. Then we used immunofluorescence and qPCR techniques to explore the expression and distribution of CCT5 in diseased and healthy skeletal muscle tissue. Immunofluorescence and immunohistochemistry assays were performed to study the sarcomeric and structural proteins of skeletal muscle, including actin, myosin, tubulin, troponin-T, telethonin, and titin. We performed Western blot to examine the protein expression of CCT5 and some heat shock proteins, Hsp90, Hsp60, Hsp27, and α-B crystallin, along with the main client proteins of the CCT5, actin, and tubulin. Our findings revealed muscular atrophy, abnormal morphology, and different sizes of muscle fibers in affected tissue. The swollen nuclei and wide interfiber spaces were seen. Expression of CCT5 had been decreased and showed a different distribution pattern in the affected tissue. Altered expression, distribution, and bandage pattern were detected by confocal microscopy for the interested muscular proteins in tissue from the patient compared to the healthy control. Protein levels of the studied Hsps normally located at the Z-disk were reduced. Western blot results showed increased levels of the actin and tubulin proteins in the diseased skeletal muscle biopsy compared to healthy tissue. Chaperones must be expressed at high levels in skeletal muscle to counteract various stressors such as mechanical, oxidative, and thermal crises; therefore, it seems relevant that defects of molecular chaperones may result in damaged skeletal muscle fibers. So far, several chaperones or cochaperones involved in neuromuscular disorders have been defined. Our study shows that alteration of the CCT5 subunit is associated with the damaged structure of skeletal muscle fibers and alterations of chaperone system components and paves the way to explore possible alternative substrates of chaperonin CCT. However, further studies are underway to investigate the CCT mechanisms of action to design applicable therapeutic strategies.

Keywords: molecular chaperones, neurochaperonopathy, neuromuscular system, protein homeostasis

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Authors: Ya-Ting Liao, Chien-Chang Huang

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Green diesel is a renewable biofuel obtained from plant oil or fatty acid deoxygenation. Because the molecular structure of green diesel is similar to that of fossil fuel, green diesel can be directly used in present vehicle engines without blending with fossil fuel. In this study, mesoporous carbon-based catalysts with doped metal ions, such as Mg, Ni, or Fe, were prepared using co-polymers and gallic acid as molecular templates and carbon sources, respectively. The prepared catalysts were then applied to carry out the deoxygenation of fatty acid and waste cooking oil. To obtain the highest net energy from the produced green diesel, the catalyzed deoxygenation reaction and catalyst preparation processes were carried out under ambient conditions, respectively, to avoid using H₂ as a reagent and reducing agent. XRD, BET, SEM, EDS, FT-IR, and pyridine-IR characterized the composition and configuration of the prepared catalyst. The results display that the doped metal ions were well-dispersed in the carbon-based catalyst and the surface of the catalysts was rich in Lewis acid sites after the catalysts were calcined at the proper temperature. The pore size present on the catalyst was 9-11 nm. To catalyze the deoxygenation of fatty acid by the prepared catalysts at 320℃ under H₂-free conditions, high fatty acid conversion (99%) and high selectivity for hydrocarbons (78%) were obtained when the ratio of doped Ni to doped Mg was optimized.

Keywords: ordered mesoporous carbon, catalysts, hydrocarbons, deoxygenation

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Authors: Mohamed Elghorab, Vendra C. Madhav Rao, Jennifer X. Wen

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Turbulence modelling is still evolving, and efforts are on to improve and develop numerical methods to simulate the real turbulence structures by using the empirical and experimental information. The monotonically integrated large eddy simulation (MILES) is an attractive approach for modelling turbulence in high Re flows, which is based on the solving of the unfiltered flow equations with no explicit sub-grid scale (SGS) model. In the current work, this approach has been used, and the action of the SGS model has been included implicitly by intrinsic nonlinear high-frequency filters built into the convection discretization schemes. The MILES solver is developed using the opensource CFD OpenFOAM libraries. The role of flux limiters schemes namely, Gamma, superBee, van-Albada and van-Leer, is studied in predicting turbulent statistical quantities for a fully developed channel flow with a friction Reynolds number, Re_T = 180, and compared the numerical predictions with the well-established Direct Numerical Simulation (DNS) results for studying the wall generated turbulence. It is inferred from the numerical predictions that Gamma, van-Leer and van-Albada limiters produced more diffusion and overpredicted the velocity profiles, while superBee scheme reproduced velocity profiles and turbulence statistical quantities in good agreement with the reference DNS data in the streamwise direction although it deviated slightly in the spanwise and normal to the wall directions. The simulation results are further discussed in terms of the turbulence intensities and Reynolds stresses averaged in time and space to draw conclusion on the flux limiter schemes performance in OpenFOAM context.

Keywords: flux limiters, implicit SGS, MILES, OpenFOAM, turbulence statistics

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Authors: Soukaina Motia, Nadia El Alami El Hassani, Alassane Diouf, Benachir Bouchikhi, Nezha El Bari

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Parabens are the antimicrobial molecules largely used in cosmetic products as a preservative agent. Among them, the methylparaben (MP) is the most frequently used ingredient in cosmetic preparations. Nevertheless, their potential dangers led to the development of sensible and reliable methods for their determination in environmental samples. Firstly, a sensitive and selective molecular imprinted polymer (MIP) based on screen-printed gold electrode (Au-SPE), assembled on a polymeric layer of carboxylated poly(vinyl-chloride) (PVC-COOH), was developed. After the template removal, the obtained material was able to rebind MP and discriminate it among other interfering species such as glucose, sucrose, and citric acid. The behavior of molecular imprinted sensor was characterized by Cyclic Voltammetry (CV), Differential Pulse Voltammetry (DPV) and Electrochemical Impedance Spectroscopy (EIS) techniques. Then, the biosensor was found to have a linear detection range from 0.1 pg.mL^-1 to 1 ng.mL^-1 and a low limit of detection of 0.12 fg.mL^-1 and 5.18 pg.mL^-1 by DPV and EIS, respectively. For applications, this biosensor was employed to determine MP content in four wastewaters in Meknes city and two cosmetic products (shower gel and shampoo). The operational reproducibility and stability of this biosensor were also studied. Secondly, another MIP biosensor based on tungsten trioxide (WO₃) functionalized by gold nanoparticles (Au-NPs) assembled on a polymeric layer of PVC-COOH was developed. The main goal was to increase the sensitivity of the biosensor. The developed MIP biosensor was successfully applied for the MP determination in wastewater samples and cosmetic products.

Keywords: cosmetic products, methylparaben, molecularly imprinted polymer, wastewater

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Authors: Andrew Kanzunguze, Lusayo Mwabumba, Jason K. Gilbertson, Dominic B. Gondwe, George Z. Nxumayo

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Knowledge about the spatio-temporal distribution of invasive plants in protected areas provides a base from which hypotheses explaining proliferation of plant invasions can be made alongside development of relevant invasive plant monitoring programs. The aim of this study was to investigate the spatio-temporal distribution of bracken fern on the grassland plateau of Nyika National Park over the past 30 years (1986-2016) as well as to determine the current extent of the invasion. Remote sensing, machine learning, and statistical modelling techniques (object-based image analysis, image classification and linear regression analysis) in geographical information systems were used to determine both the spatial and temporal distribution of bracken fern in the study area. Results have revealed that bracken fern has been increasing coverage on the Nyika plateau at an estimated annual rate of 87.3 hectares since 1986. This translates to an estimated net increase of 2,573.1 hectares, which was recorded from 1,788.1 hectares (1986) to 4,361.9 hectares (2016). As of 2017 bracken fern covered 20,940.7 hectares, approximately 14.3% of the entire grassland plateau. Additionally, it was observed that the fern was distributed most densely around Chelinda camp (on the central plateau) as well as in forest verges and roadsides across the plateau. Based on these results it is recommended that Ecological Niche Modelling approaches be employed to (i) isolate the most important factors influencing bracken fern proliferation as well as (ii) identify and prioritize areas requiring immediate control interventions so as to minimize bracken fern proliferation in Nyika National Park.

Keywords: bracken fern, image classification, Landsat-8, Nyika National Park, spatio-temporal distribution

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Authors: Akriti Chandra, Gourav Dwivedi, Seema Sharma, Shivani

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This study investigates the adoption of green business (GB) models within a circular economy framework (CEBM) for Micro Small and Medium Enterprise (MSME), given the rising importance of sustainable practices. The research begins by exploring the shift from linear business models towards resource-efficient, sustainable models, emphasizing the benefits of the circular economy. The study's literature review identifies 60 influential factors impacting the shift to green businesses, grouped as internal and external drivers. However, there is a research gap in examining these factors' interrelationships and operationalizing them within MSMEs. To address this gap, the study employs Total Interpretive Structural Modelling (TISM) to establish a hierarchical structure of factors influencing GB and circular economy business model (CEBM) adoption. Findings reveal that factors like green innovation and market competitiveness are particularly impactful. Using Systems Theory, which views organizations as complex adaptive systems, the study contextualizes these drivers within MSMEs, proposing a framework for a sustainable business model adoption. The study concludes with significant implications for policymakers, suggesting that the identified factors and their hierarchical relationships can guide policy formulation for a broader transition to green business practices. This work also invites further research, recommending larger, quantitative studies to empirically validate these factors and explore practical challenges in implementing CEBMs.

Keywords: green business (GB), circular economy business model (CEBM), micro small and medium enterprise (MSME), total interpretive structural modelling (TISM), systems theory

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