Search results for: molecular interfacial layer

Authors: Ling Dai

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Surface-sensing devices such as atomic force microscope have been widely used to characterize the surface structure and properties of nanoscale polymer films. However, using molecular dynamics simulations, we show that there is intrinsic and unavoidable inelastic deformation at polymer surfaces induced by the sensing tip. For linear chain polymers like perfluoropolyether, such tip-induced deformation derives from the differences in the atomic interactions which are atomic specie-based Van der Waals interactions, and resulting in atomic shuffling and causing inelastic alternation in both molecular structures and mechanical properties at the regions of the polymer surface. For those aromatic chain polymers like epoxy, the intrinsic deformation is depicted as the intra-chain rotation of aromatic rings and kinking of linear atomic connections. The present work highlights the need to reinterpret the data obtained from surface-sensing tests by considering this intrinsic inelastic deformation occurring at polymer surfaces.

Keywords: polymer, surface, nano, molecular dynamics

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Authors: Sanja O. Podunavac-Kuzmanović, Strahinja Z. Kovačević, Lidija R. Jevrić

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Prion is a protein substance whose certain form is considered as infectious agent. It is presumed to be the cause of the transmissible spongiform encephalopathies (TSEs). The protein it is composed of, called PrP, can fold in structurally distinct ways. At least one of those 3D structures is transmissible to other prion proteins. Prions can be found in brain tissue of healthy people and have certain biological role. The structure of prions naturally occurring in healthy organisms is marked as PrPc, and the structure of infectious prion is labeled as PrPSc. PrPc may play a role in synaptic plasticity and neuronal development. Also, it may be required for neuronal myelin sheath maintenance, including a role in iron uptake and iron homeostasis. PrPSc can be considered as an environmental pollutant. The main aim of this study was to carry out the molecular modeling and calculation of molecular descriptors (lipophilicity, physico-chemical and topological descriptors) of structurally diverse compounds which can be considered as anti-prion agents. Molecular modeling was conducted applying ChemBio3D Ultra version 12.0 software. The obtained 3D models were subjected to energy minimization using molecular mechanics force field method (MM2). The cutoff for structure optimization was set at a gradient of 0.1 kcal/Åmol. The Austin Model 1 (AM-1) was used for full geometry optimization of all structures. The obtained set of molecular descriptors is applied in analysis of similarities and dissimilarities among the tested compounds. This study is an important step in further development of quantitative structure-activity relationship (QSAR) models, which can be used for prediction of anti-prion activity of newly synthesized compounds.

Keywords: chemometrics, molecular modeling, molecular descriptors, prions, QSAR

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Authors: Zeinab Ranjbar

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Service-oriented architecture in the world today, it is proposed to exchange information and services of interest to those such as IT managers, business managers, designers and system builders scene. The basic architecture of the software used to provide service to all users.the worries of all people (managers, business managers, designers, and system builders scene) effectiveness of this model, how reliable it is in security transactions.To increase the reliability of multi-layer fuzzy logic Architectures used.

Keywords: SOA, service oriented architecture, fuzzy logic, multi layer, SOA security

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Authors: R. Resmi, M. R. Baiju

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The thermal damping of a dynamic vibrating micromirror is an important factor affecting the design of MEMS based actuator systems. In the development process of new micromirror systems, assessing the extent of energy loss due to thermal damping accurately and predicting the performance of the system is very essential. In this paper, the depth of the thermal penetration layer at different eigenfrequencies and the temperature variation distributions surrounding a vibrating micromirror is analyzed. The thermal penetration depth corresponds to the thermal boundary layer in which energy is lost which is a measure of the thermal damping is found out. The energy is mainly dissipated in the thermal boundary layer and thickness of the layer is an important parameter. The detailed thermoacoustics is used to model the air domain surrounding the micromirror. The thickness of the boundary layer, temperature variations and thermal power dissipation are analyzed for a Si based torsional mode micromirror. It is found that thermal penetration depth decreases with eigenfrequency and hence operating the micromirror at higher frequencies is essential for reducing thermal damping. The temperature variations and thermal power dissipations at different eigenfrequencies are also analyzed. Both frequency-response and eigenfrequency analyses are done using COMSOL Multiphysics software.

Keywords: Eigen frequency analysis, micromirrors, thermal damping, thermoacoustic interactions

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Authors: Md Habibur Rahman, Jaeho Kim

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Efficient process scheduling is a crucial factor in ensuring optimal system performance and resource utilization in computer systems. While various algorithms have been proposed over the years, there are still limitations to their effectiveness. This paper introduces a new Wait-Optimized Scheduler (WOS) algorithm that aims to minimize process waiting time by dividing them into two layers and considering both process time and waiting time. The WOS algorithm is non-preemptive and prioritizes processes with the shortest WOS. In the first layer, each process runs for a predetermined duration, and any unfinished process is subsequently moved to the second layer, resulting in a decrease in response time. Whenever the first layer is free or the number of processes in the second layer is twice that of the first layer, the algorithm sorts all the processes in the second layer based on their remaining time minus waiting time and sends one process to the first layer to run. This ensures that all processes eventually run, optimizing waiting time. To evaluate the performance of the WOS algorithm, we conducted experiments comparing its performance with traditional scheduling algorithms such as First-Come-First-Serve (FCFS) and Shortest-Job-First (SJF). The results showed that the WOS algorithm outperformed the traditional algorithms in reducing the waiting time of processes, particularly in scenarios with a large number of short tasks with long wait times. Our study highlights the effectiveness of the WOS algorithm in improving process scheduling efficiency in computer systems. By reducing process waiting time, the WOS algorithm can improve system performance and resource utilization. The findings of this study provide valuable insights for researchers and practitioners in developing and implementing efficient process scheduling algorithms.

Keywords: process scheduling, wait-optimized scheduler, response time, non-preemptive, waiting time, traditional scheduling algorithms, first-come-first-serve, shortest-job-first, system performance, resource utilization

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Authors: Chia-Yung Chou, Che-Chuan Cheng, Chin Chi Hsu, Chun-Hui Wu

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This study investigates the fluid of boundary layer flow as it flows through the superhydrophobic surface. The superhydrophobic surface will be assembled into an observation channel for fluid experiments. The fluid in the channel will be doped with visual flow field particles, which will then be pumped by the syringe pump and introduced into the experimentally observed channel through the pipeline. Through the polarized light irradiation, the movement of the particles in the channel is captured by a high-speed camera, and the velocity of the particles is analyzed by MATLAB to find out the particle velocity field changes caused on the fluid boundary layer. This study found that the superhydrophobic surface can effectively increase the velocity near the wall surface, and the faster with the flow rate increases. The superhydrophobic surface also had longer the slip length compared with the plan surface. In the calculation of the drag coefficient, the superhydrophobic surface produces a lower drag coefficient, and there is a more significant difference when the Re reduced in the flow field.

Keywords: hydrophobic, boundary layer, slip length, friction

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Authors: Abdulmannan Fadel

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Arabinoxylan is a non-starch polysaccharide (NSP), which is one of the most important polysaccharides contained within cereal grains. Wheat endosperm pentosan and rice bran contain a significant amount of arabinoxylan (7% in rice bran and 10-12% in wheat endosperm pentosan). Several methods have been used for arabinoxylan extraction with varying degrees of success e.g. enzymatic and alkaline treatment. Yet, the use of extrusion alone as a pre-treatment to increase the yield and reduce the molecular weight in wheat endosperm pentosan and rice bran has not been investigated. The samples (wheat pentosan and rice bran) were extruded using a Twin-screw extruder at a range of screw speeds (80 and 160 rpm) and barrel temperatures range (80 to 140°C) with a throughput of 30 Kg hr-1 and moisture content of 25%. Arabinoxylans were extracted with water and the extraction yield and molecular weight was determined using size exclusion high-pressure liquid chromatography system. It was found that increasing screw speed from 80 rpm to 160 rpm, did not effect the extraction yield (p < 0.05) of arabinoxylan from either the wheat endosperm pentosan or the rice bran. However, the molecular weight of the extracted arabinoxylans from pentosan was found to decrease with increasing screw speed in wheat endosperm pentosan. These low molecular weight arabinoxylans have been suggested as immunomodulators.

Keywords: arabinoxylans, extrusion, wheat endosperm pentosan, rice bran

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Authors: Glebert C. Dadol, Camila Flor Y. Lobarbio, Noel Peter B. Tan

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Water scarcity is a global problem. One of the promising solutions to this challenge is the use of membrane-based desalination technologies. In this study, a passive solar-driven membrane (PSDM) distillation was employed to test its desalination performance. The PSDM was fabricated using a TiNOX sheet solar absorber, cellulose-based hydrophilic top and bottom layers, and a middle layer. The effects of the middle layer material and thickness on the desalination performance in terms of distillate flow rate, productivity, and salinity were investigated. An air-gap screen mesh (2 mm, 4 mm, 6 mm thickness) and a hydrophobic PTFE membrane (0.3 mm thickness) were used as middle-layer materials. Saltwater input (35 g/L NaCl) was used for the PSDM distiller on a rooftop setting at the University of San Carlos, Cebu City, Philippines. The highest distillate flow rate and productivity of 1.08 L/m²-h and 1.47 L/kWh, respectively, were achieved using a 2 mm air-gap middle layer, but it also resulted in a high salinity of 25.20 g/L. Increasing the air gap lowered the salinity but also decreased the flow rate and productivity. The lowest salinity of 1.07 g/L was achieved using 6 mm air gap, but the flow rate and productivity were reduced to 0.08 L/m²-h and 0.17 L/kWh, respectively. The use of a hydrophobic PTFE membrane, on the other hand, did not offer a significant improvement in its performance. A PDSM distiller with a thick air gap as the middle layer can deliver a distillate with low salinity and is preferred over a thin hydrophobic PTFE membrane. Various modifications and optimizations to the distiller can be done to improve its performance further.

Keywords: desalination, membrane distillation, passive solar-driven membrane distiller, solar distillation

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Authors: Aliakbar Hafezi, Jalal Taherian, Mahsa Elahi, Jamshid Abedi

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Background: Patients with breast cancer with different molecular subtypes may have different pathological responses to neoadjuvant chemotherapy (NAC). The aim of this study was to evaluate the pathological response to NAC in patients with locally advanced breast cancer based on molecular subtypes. Method: In this retrospective cohort study, 210 female patients with breast cancer candidate for NAC referred to the radiation oncology departments in southern Iran between August 2019 and September 2024 were evaluated in terms of pathologic complete response (pCR) based on immunohistochemical molecular markers (estrogen and progesterone receptors, Her-2/neu and Ki-67), overall survival (OS) and disease-free survival (DFS). Results: The mean age of the patients was 38.22 ± 10.34 years, and 68 patients (32.4%) had a positive family history of breast cancer. The pCR rate was 17.6% (37 patients), which in the subtypes of luminal A, luminal B, Her-2/neu positive and triple negative was 7.7%, 16.9%, 26.5% and 21.05%, respectively. Patients with pCR had significantly better OS (78.4% vs. 49.1%, P = 0.014) and DFS (83.8% vs. 51.4%, P = 0.020) than patients with partial/no pathological response. Conclusion: It seems that the molecular subtype plays a decisive role in the clinical outcome and the pathological response to NAC in patients with locally advanced breast cancer.

Keywords: locally advanced breast cancer, neoadjuvant chemotherapy, pathologic complete response, clinical outcomes

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Authors: Hong Dinh Duong, Jong Il Rhee

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In this study, a ratiometric inorganic phosphate sensor was fabricated by a double layer of the rhodamine 6G-doped nanofibers and the CdSe/ZnS QDs-captured polymer. In which, CdSe/ZnS QDs with emission wavelengths of 595nm were synthesized and ligands on their surface were exchanged with mercaptopropionic acid (MPA). The synthesized MPA-QDs were combined with the mixture of sol-gel of 3-glycidoxypropyl trimethoxysilane (GPTMS), 3-aminopropyltrimethoxysilane (APTMS) and polyurethane (PU) to build a layer for sensing inorganic phosphate. Another sensing layer was of nanofibers doped R6G which were produced from poly(styrene-co-acrylonitrile) by electrospining. The ratio of fluorescence intensities between rhodamin 6G (R6G) and CdSe/ZnS QDs exposed at different phosphate concentrations was used for calculating a linear phosphate concentration range of 0-10mM.

Keywords: nanofiber, QDs, ratiometric phosphate sensor, rhodamine 6G, sol-gel

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Authors: A. Kouloumpis, P. Zygouri, G. Potsi, K. Spyrou, D. Gournis

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Much of the research effort on graphene focuses on its use as building block for the development of new hybrid nanostructures with well-defined dimensions and behavior suitable for applications among else in gas storage, heterogeneous catalysis, gas/liquid separations, nanosensing and biology. Towards this aim, here we describe a new bottom-up approach, which combines the self-assembly with the Langmuir Schaefer technique, for the production of fullerene-intercalated graphene hybrid materials. This new method uses graphene nanosheets as a template for the grafting of various fullerene C60 molecules (pure C60, bromo-fullerenes, C60Br24, and fullerols, C60(OH)24) in a bi-dimensional array, and allows for perfect layer-by-layer growth with control at the molecular level. Our film preparation approach involves a bottom-up layer-by-layer process that includes the formation of a hybrid organo-graphene Langmuir film hosting fullerene molecules within its interlayer spacing. A dilute water solution of chemically oxidized graphene (GO) was used as subphase on the Langmuir-Blodgett deposition system while an appropriate amino surfactant (that binds covalently with the GO) was applied for the formation of hybridized organo-GO. After the horizontal lift of a hydrophobic substrate, a surface modification of the GO platelets was performed by bringing the surface of the transferred Langmuir film in contact with a second amino surfactant solution (capable to interact strongly with the fullerene derivatives). In the final step, the hybrid organo-graphene film was lowered in the solution of the appropriate fullerene derivative. Multilayer films were constructed by repeating this procedure. Hybrid fullerene-based thin films deposited on various hydrophobic substrates were characterized by X-ray diffraction (XRD) and X-ray reflectivity (XRR), FTIR, and Raman spectroscopies, Atomic Force Microscopy, and optical measurements. Acknowledgments. This research has been co‐financed by the European Union (European Social Fund – ESF) and Greek national funds through the Operational Program "Education and Lifelong Learning" of the National Strategic Reference Framework (NSRF)‐Research Funding Program: THALES. Investing in knowledge society through the European Social Fund (no. 377285).

Keywords: hybrids, graphene oxide, fullerenes, langmuir-blodgett, intercalated structures

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Authors: Jae-Kyung Choi, Soon-Yong Kwon, Hyung Duk Yun, Hyun-Sang Chung, Seongho Seo, Kukjin Bae

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Recently, there were several attempts to utilize a graphene layer as a water desalination membrane. In order to use a graphene layer as a water desalination membrane, fabrication of crack-free suspension of graphene on a porous membrane, having hydrophobic surface, and generation of a uniform holes on a graphene are very important. In here, we showed a simple chemical vapor deposition (CVD) method to create a patterned graphene membrane on a patterned platinum film. After CVD growth process of patterned graphene layer/patterned Pt on SiO2 substrates, the patterned graphene layer can be successfully transferred onto arbitrary substrates via thermal-assisted transfer method. In this result, the transferred patterned graphene membrane has so hydrophobic surface which will certainly impact on the naturally and speed pass way for fresh water. In addition to this, we observed that overlapping of patterned graphene membranes reported previously by our group may generate different size of holes.

Keywords: chemical vapor deposition (CVD), hydrophobic surface, membrane desalination, porous graphene

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Authors: S. Bualert, K. Duangmal

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Atmospheric boundary layer shows effects of land cover on atmospheric characteristic in term of temperature gradient and wind profile. They are key factors to control atmospheric process such as atmospheric dilution and mixing via thermal and mechanical turbulent. Bangkok, ChiangMai, and Hatyai are major cities of central, southern and northern of Thailand, respectively. The different of them are location, geography and size of the city, Bangkok is the most urbanized city and classified as mega city compared to ChiangMai and HatYai, respectively. They have been suffering from air pollution episode such as transboundary haze. The worst period of the northern part of Thailand was occurred at the end of February through April of each year. The particulate matter less than 10 micrometer (PM10) concentrations were higher than Thai’s ambient air quality standard (120 micrograms per cubic meter) more than two times. Radiosonde technique and air pollutant (CO, PM10, TSP, O3, NOx) measurements were used to identify characteristics of urban boundary layer and air pollutions problems in the cities. Furthermore, air pollutant profiles showed good relationship to characteristic’s urban boundary layer especially on daytime temperature inversion on 29 February 2009 caused two times higher than normal concentrations of CO and particulate matter.

Keywords: haze episode, micrometeorology, temperature inversion, urban boundary layer

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Authors: Abdelkader Nouri, M’hamed Bouslama, Faouzi Saidi, Hassan Maaref, Michel Gendry

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Self-organized InAs quantum dots (QDs) have been grown on 3,1% InP (110) lattice mismatched substrate by Solid Source Molecular Beam Epitaxy (SSMBE). Stranski-Krastanov mode growth has been used to create self-assembled 3D islands on InAs wetting layer (WL). The optical quality depending on the temperature and power is evaluated. In addition, Atomic Force Microscopy (AFM) images shows inhomogeneous island dots size distribution due to temperature coalescence. The quantum size effect was clearly observed through the spectra photoluminescence (PL) shape.

Keywords: AFM, InAs QDs, PL, SSMBE

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Authors: Hafiz Md. HasanBabu, Khandaker Mohammad Mohi Uddin, Md. IstiakJaman Ami, Rahat Hossain Faisal

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Computing in biomolecular programming performs through the different types of reactions. Proteins and nucleic acids are used to store the information generated by biomolecular programming. DNA (Deoxyribose Nucleic Acid) can be used to build a molecular computing system and operating system for its predictable molecular behavior property. The DNA device has clear advantages over conventional devices when applied to problems that can be divided into separate, non-sequential tasks. The reason is that DNA strands can hold so much data in memory and conduct multiple operations at once, thus solving decomposable problems much faster. Programmable Logic Array, abbreviated as PLA is a programmable device having programmable AND operations and OR operations. In this paper, a DNA PLA is designed by different molecular operations using DNA molecules with the proposed algorithms. The molecular PLA could take advantage of DNA's physical properties to store information and perform calculations. These include extremely dense information storage, enormous parallelism, and extraordinary energy efficiency.

Keywords: biological systems, DNA computing, parallel computing, programmable logic array, PLA, DNA

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Authors: Abbas Nasir, Xiong Zhang, Sohail Ahmad, Yiping Cui

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Non-polar a-plane AlGaN epilayers of high structural quality have been grown on r-sapphire substrate by using metalorganic chemical vapor deposition (MOCVD). A graded non-polar AlGaN buffer layer with variable aluminium concentration was used to improve the structural quality of the non-polar a-plane AlGaN epilayer. The characterisations were carried out by high-resolution X-ray diffraction (HR-XRD), atomic force microscopy (AFM) and Hall effect measurement. The XRD and AFM results demonstrate that the Al-composition-graded non-polar AlGaN buffer layer significantly improved the crystalline quality and the surface morphology of the top layer. A low root mean square roughness 1.52 nm is obtained from AFM, and relatively low background carrier concentration down to 3.9×  cm^-3 is obtained from Hall effect measurement.

Keywords: non-polar AlGaN epilayer, Al composition-graded AlGaN layer, root mean square, background carrier concentration

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Authors: Nor-Edine Abriak, Mahfoud Benzerzour, Mouhamadou Amar, Abdeljalil Zri

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In this work, firstly we have studied the potential of raw sediments and sediments treated with lime or cement for use in a foundation layer and the base layer of a roadway. Secondly, we have examined mineral changes caused by the addition of lime or cement in order to explain the mechanical performance of stabilized sediments. After determining the amount of lime and cement required stabilizing the sediments, the compaction characteristics and Immediate Bearing Capacity (IBI) were studied using the Modified Proctor method. Then, the evolution of the three parameters, which are optimum water content, maximum dry density and IBI, were determined. Mechanical performances can be evaluated through resistance to compression, resistance under traction and the elasticity modulus. The resistances of the formulations treated with ROLAC®645 increase with the amount of ROLAC®645. Traction resistance and the elastic modulus were used to evaluate the potential of the formulations as road construction materials using the classification diagram. The results show that all the other formulations with ROLAC®645 can be used in subgrades and foundation layers for roads.

Keywords: sediment, lime, cement, roadway

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Authors: Asho Ali

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Tuberculosis is a disease of grave concern which infects one-third of the global population. The high incidence of tuberculosis is further compounded by the increasing emergence of drug resistant strains including multi drug resistant (MDR). Global incidence MDR-TB is ~4%. Molecular epidemiological studies, based on the assumption that patients infected with clustered strains are epidemiologically linked, have helped understand the transmission dynamics of disease. It has also helped to investigate the basis of variation in Mycobacterium tuberculosis (MTB) strains, differences in transmission, and severity of disease or drug resistance mechanisms from across the globe. This has helped in developing strategies for the treatment and prevention of the disease including MDR.

Keywords: Mycobcaterium tuberculosis, molecular epidemiology, drug resistance, disease

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Authors: Boyu Li

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Mixed matrix membranes (MMMs), as a separation technology, can improve CO₂ recycling efficiency and reduce the environmental impacts associated with huge emissions. Nevertheless, many challenges must be overcome to design excellent selectivity and permeability performance MMMs. Herein, this work demonstrates the design of nano-scale GNPs (Cu-BDC@PEG) with strong compatibility and high free friction volume (FFV) is an effective way to construct non-interfacial voids MMMs with a desirable combination of selectivity and permeability. Notably, the FFV boosted thanks to the chain length and shape of the GNPs. With this, the permeability and selectivity of Cu-BDC@PEG/PVDF MMMs had also been significantly improved. As such, compatible Cu-BDC@PEG proves very efficient for resolving challenges of MMMs with poor compatibility on the basis of the interfacial defect. Poly (Ethylene Glycol) (PEG) with oxygen groups can be finely coordinated with Cu-MOFs to disperse Cu-BDC@PEG homogenously and form hydrogen bonds with matrix to achieve continuous phase. The resultant MMMs exhibited a simultaneous enhancement of gas permeability (853.1 Barrer) and ideal CO₂/N selectivity (41.7), which has surpassed Robenson's upper bound. Moreover, Cu-BDC@PEG/PVDF has a high-temperature resistance and a long time sustainably. This attractive separation performance of Cu-BDC@PEG/PVDF offered an exciting platform for the development of composite membranes for sustainable CO₂ separations.

Keywords: metal organic framework, CO₂ separation, mixed matrix membrane, polymer

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Authors: Dawid Stawski, Silviya Halacheva, Dorota Zielińska

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The surface properties of many materials can be readily and predictably modified by the controlled deposition of thin layers containing appropriate functional groups and this research area is now a subject of widespread interest. The layer-by-layer (lbl) method involves depositing oppositely charged layers of polyelectrolytes onto the substrate material which are stabilized due to strong electrostatic forces between adjacent layers. This type of modification affords products that combine the properties of the original material with the superficial parameters of the new external layers. Through an appropriate selection of the deposited layers, the surface properties can be precisely controlled and readily adjusted in order to meet the requirements of the intended application. In the presented paper a variety of anionic (poly(acrylic acid)) and cationic (linear poly(ethylene imine), polymers were successfully deposited onto the polypropylene nonwoven using the lbl technique. The chemical structure of the surface before and after modification was confirmed by reflectance FTIR spectroscopy, volumetric analysis and selective dyeing tests. As a direct result of this work, new materials with greatly improved properties have been produced. For example, following a modification process significant changes in the electrostatic activity of a range of novel nanocomposite materials were observed. The deposition of polyelectrolyte nanolayers was found to strongly accelerate the loss of electrostatically generated charges and to increase considerably the thermal resistance properties of the modified fabric (the difference in T50% is over 20°C). From our results, a clear relationship between the type of polyelectrolyte layer deposited onto the flat fabric surface and the properties of the modified fabric was identified.

Keywords: layer-by-layer technique, polypropylene nonwoven, surface modification, surface properties

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Authors: Salem El-Tohami Ashoor

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A novel new vanadium (IV) complexes incorporating the chelating diamido cyclopentadienyl {ArN(CH2)3NAr)}2-((ηn-Cp)Cp)} (Ar = 2,6-Pri2C6H3)(Cp = C5H5 and n = 1,2,3,4 and 5) have been studied with calculation of the properties of species involved in various of cyclopentadienyl reaction. These were carried out under investigation of density functional theory (DFT) calculation, and comparing together. Other methods, explicitly including electron correlation, are necessary for more accurate calculations; MB3LYP (Becke) (Lee–Yang–Parr) level of theory often being used to obtain more exact results. These complexes were estimated of electronic energy for molecular system, because it accounts for all electron correlation interactions. The optimised of [V(ArN(CH2)3NAr)2Cl(η5-Cp)] (Ar = 2,6-Pri2C6H3 and Cp= C5H5) was found to be thermally more stable than others of vanadium cyclopentadienyl. In the meantime the complex [V(ArN(CH2)3NAr)2Cl(η1-Cp)] (Ar = 2,6-Pri2C6H3 and Cp= C5H5) which is showed a low thermal stability in case of the just one carbon of cyclopentadienyl can be insertion with vanadium metal centre. By using Dewar-Chatt-Duncanson model, as a basis of the molecular orbital (MO) analysis and showed the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO.

Keywords: vanadium (IV) cyclopentadienyl complexes, DFT, MO, HOMO, LUMO

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Authors: Mandlenkosi G. R. Mahlobo, Peter A. Olubambi, Philippe Refait

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The aim of this study was to use voltammetry as a method to understand the behaviour of steel in unsaturated soil in the presence of cathodic protection (CP). Three carbon steel coupons were buried in artificial soil wetted at 65-70% of saturation for 37 days. All three coupons were left at open circuit potential (OCP) for the first seven days in the unsaturated soil before CP, which was only applied on two of the three coupons at the protection potential -0.8 V vs Cu/CuSO₄ for the remaining 30 days of the experiment. Voltammetry was performed weekly on the coupon without CP, while electrochemical impedance spectroscopy (EIS) was performed daily to monitor and correct the applied CP potential from the ohmic drop. Voltammetry was finally performed on the last day on the coupons under CP. All the voltammograms were modeled with mathematical equations in order to compute the electrochemical parameters and subsequently deduced the corrosion rate of the steel coupons. For the coupon without CP, the corrosion rate was determined at 300 µm/y. For the coupons under CP, the residual corrosion rate under CP was estimated at 12 µm/y while the corrosion rate of the coupons, after interruption of CP, was estimated at 25 µm/y. This showed that CP was efficient due to two effects: a direct effect from the decreased potential and an induced effect associated with the increased interfacial pH that promoted the formation of a protective layer on the steel surface.

Keywords: carbon steel, cathodic protection, voltammetry, unsaturated soil, Raman spectroscopy

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Authors: Said Belaaouad

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This study aimed to explore the quantitative structure-activity relationship (QSAR) of 1,2,4-Triazine-3(2H)-one derivative as a potential anticancer agent against breast cancer. The electronic descriptors were obtained using the Density Functional Theory (DFT) method, and a multiple linear regression techniques was employed to construct the QSAR model. The model exhibited favorable statistical parameters, including R2=0.849, R2adj=0.656, MSE=0.056, R2test=0.710, and Q2cv=0.542, indicating its reliability. Among the descriptors analyzed, absolute electronegativity (χ), total energy (TE), number of hydrogen bond donors (NHD), water solubility (LogS), and shape coefficient (I) were identified as influential factors. Furthermore, leveraging the validated QSAR model, new derivatives of 1,2,4-Triazine-3(2H)-one were designed, and their activity and pharmacokinetic properties were estimated. Subsequently, molecular docking (MD) and molecular dynamics (MD) simulations were employed to assess the binding affinity of the designed molecules. The Tubulin colchicine binding site, which plays a crucial role in cancer treatment, was chosen as the target protein. Through the simulation trajectory spanning 100 ns, the binding affinity was calculated using the MMPBSA script. As a result, fourteen novel Tubulin-colchicine inhibitors with promising pharmacokinetic characteristics were identified. Overall, this study provides valuable insights into the QSAR of 1,2,4-Triazine-3(2H)-one derivative as potential anticancer agent, along with the design of new compounds and their assessment through molecular docking and dynamics simulations targeting the Tubulin-colchicine binding site.

Keywords: QSAR, molecular docking, ADMET, 1, 2, 4-triazin-3(2H)-ones, breast cancer, anticancer, molecular dynamic simulations, MMPBSA calculation

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Authors: Adine Barett, Jermel Watson, Anteneh Girma, Kacem Thabet

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In information security, secure communication of data across networks has always been a problem at the forefront. Transfer of information across networks is susceptible to being exploited by attackers engaging in malicious activity. In this paper, we leverage steganography and cryptography to create a layered security solution to protect the information being transmitted. The first layer of security leverages crypto- graphic techniques to scramble the information so that it cannot be deciphered even if the steganography-based layer is compromised. The second layer of security relies on steganography to disguise the encrypted in- formation so that it cannot be seen. We consider three cryptographic cipher methods in the cryptography layer, namely, Playfair cipher, Blowfish cipher, and Hills cipher. Then, the encrypted message is passed through the least significant bit (LSB) to the steganography algorithm for further encryption. Both encryption approaches are combined efficiently to help secure information in transit over a network. This multi-layered encryption is a solution that will benefit cloud platforms, social media platforms and networks that regularly transfer private information such as banks and insurance companies.

Keywords: cryptography, steganography, layered security, Cipher, encryption

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Authors: Adam Abate, Elham Rasti, Philip Romero

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Beta-glucosidase is the key enzyme component present in cellulase and completes the final step during cellulose hydrolysis by converting the cellobiose to glucose. The regulatory properties of beta-glucosidases are most commonly found for the retaining and inverting enzymes. Hydrolysis of a glycoside typically occurs with general acid and general base assistance from two amino acid side chains, normally glutamic or aspartic acids. In order to obtain more detailed information on the dynamic events origination from the interaction with enzyme active site, we carried out molecular dynamics simulations of beta-glycosidase in protonated state (Glu-H178) and deprotonated state (Glu178). The theoretical models generated from our molecular dynamics simulations complement and advance the structural information currently available, leading to a more detailed understanding of Beta-glycosidase structure and function. This article presents the important role of Asn307 in enzyme activity of beta-glucosidase

Keywords: Beta-glucosidase, GROMACS, molecular dynamics simulation, structural parameters

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Authors: Eunae Lee, Oh-Kuen Kwon, Ki-Sub Kim, Jeong Won Kang

Abstract:

We investigated the dynamic properties of graphene-nanoribbon (GNR) memory encapsulating graphene-nanoflake (GNF) shuttle in the potential to be applicable as a non-volatile random access memory via molecular dynamics simulations. This work explicitly demonstrates that the GNR encapsulating the GNF shuttle can be applied to nonvolatile memory. The potential well was originated by the increase of the attractive vdW energy between the GNRs when the GNF approached the edges of the GNRs. So the bistable positions were located near the edges of the GNRs. Such a nanoelectromechanical non-volatile memory based on graphene is also applicable to the development of switches, sensors, and quantum computing.

Keywords: graphene nanoribbon, graphene nanoflake, shuttle memory, molecular dynamics

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Authors: C. Paglia, C. Mosca

Abstract:

Synthetic resin floorsare often used in sport infrastructure. These organic materials are often in contact with a bituminous substrate, which in turn is placed on the ground. In this work, the damage of a basket resin field surface was characterized by means of visual inspection, optical microscopy, resin thickness measurements, adhesion strength, water vapor transmission capacity, capillary water adsorption, granulometry of the bituminous conglomerate, the surface properties, and the water ground infiltration speed. The infiltration speed indicates water pemeability. This was due to its composition: clean sand mixed with gravel. Relatively good adhesion was present between the synthetic resin and the bituminous layer. The adhesion resistance of the bituminous layer was relatively low. According to the required bitumoniousasphalt-concrete mixes AC 11 S, the placed material was more porous. Insufficient constipation was present. The spaces values were above the standard limits, while the apparent densities were lower compared to the conventional AC 11 mixtures. The microstructure outlines the high permeability and porosity of the bituminous layer. The synthetic resin wasvapourproof and did not exhibit capillary adsorption. It exhibited a lower thickness as required, and no multiple placing steps were observed. Multiple cavities were detected along with the interface between the bituminous layer and the resin coating with no intermediate layers. The layer for the pore filling in the bituminous surface was not properly applied. The swelling bubbles on the synthetic pavement were caused by the humidity in the bituminous layer. Water or humidity were present prior to the application of the resin, and the effect was worsened by the upward movement of the water from the ground.

Keywords: resin, floor, damage, durability

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Authors: Yuan-Ching Lin, Sin-Yu Chen, Pei-Yu Wu

Abstract:

This study reports the improvement in the wear performance of A6061 aluminum alloy clad with mixed powders of titanium carbide (TiC), copper (Cu) and aluminum (Al) using the gas tungsten arc welding (GTAW) method. The wear performance of the A6061 clad layers was evaluated by performing pin-on-disc mode wear test. Experimental results clearly indicate an enhancement in the hardness of the clad layer by about two times that of the A6061 substrate without cladding. Wear test demonstrated a significant improvement in the wear performance of the clad layer when compared with the A6061 substrate without cladding. Moreover, the interface between the clad layer and the A6061 substrate exhibited superior metallurgical bonding. Due to this bonding, the clad layer did not spall during the wear test; as such, massive wear loss was prevented. Additionally, massive oxidized particulate debris was generated on the worn surface during the wear test; this resulted in three-body abrasive wear and reduced the wear behavior of the clad surface.

Keywords: GTAW、A6061 aluminum alloy, 、surface modification, tribological study, TiC powder cladding

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Authors: Ilma Robo, Saimir Heta, Edona Hasanaj, Vera Ostreni

Abstract:

The hybrid layer, the way it is created and how it is protected against degradation over time, is the key to the clinical success of a composite restoration. The composite supports the dentinal structure exactly with the realized surface of microretension. Thus, this surface is in direct proportion to its size versus the duration of clinical use of composite dental restoration. Micro-retention occurs between dentin or acidified enamel and adhesive resin extensions versus pre-prepared spaces, such as hollow dentinal tubules. The way the adhesive resin binds to the acidified dentinal structure depends on the physical or chemical factors of this interrelationship between two structures with very different characteristics. During the acidification process, a precursor to the placement of the adhesive resin layer, activation of metaloproteinases of dental origin occurs, enzymes which are responsible for the degradation of the hybrid layer. These enzymes have expressed activity depending on the presence of Zn2 + or Ca2 + ions. There are several ways to inhibit these enzymes, and consequently, there are several ways to inhibit the degradation process of the hybrid layer. The study aims to evaluate chlorhexidine as a solution element, inhibitor of dentin activated metalloproteinases, as a result of the application of acidification. This study aims to look at this solution in advantage or contraindication theories, already published in the literature.

Keywords: hybrid layer, chlorhexidine, degradation, application

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Authors: Binder Hans

Abstract:

Cancer is no longer seen as solely a genetic disease where genetic defects such as mutations and copy number variations affect gene regulation and eventually lead to aberrant cell functioning which can be monitored by transcriptome analysis. It has become obvious that epigenetic alterations represent a further important layer of (de-)regulation of gene activity. For example, aberrant DNA methylation is a hallmark of many cancer types, and methylation patterns were successfully used to subtype cancer heterogeneity. Hence, unraveling the interplay between different omics levels such as genome, transcriptome and epigenome is inevitable for a mechanistic understanding of molecular deregulation causing complex diseases such as cancer. This objective requires powerful downstream integrative bioinformatics methods as an essential prerequisite to discover the whole genome mutational, transcriptome and epigenome landscapes of cancer specimen and to discover cancer genesis, progression and heterogeneity. Basic challenges and tasks arise ‘beyond sequencing’ because of the big size of the data, their complexity, the need to search for hidden structures in the data, for knowledge mining to discover biological function and also systems biology conceptual models to deduce developmental interrelations between different cancer states. These tasks are tightly related to cancer biology as an (epi-)genetic disease giving rise to aberrant genomic regulation under micro-environmental control and clonal evolution which leads to heterogeneous cellular states. Machine learning algorithms such as self organizing maps (SOM) represent one interesting option to tackle these bioinformatics tasks. The SOMmethod enables recognizing complex patterns in large-scale data generated by highthroughput omics technologies. It portrays molecular phenotypes by generating individualized, easy to interpret images of the data landscape in combination with comprehensive analysis options. Our image-based, reductionist machine learning methods provide one interesting perspective how to deal with massive data in the discovery of complex diseases, gliomas, melanomas and colon cancer on molecular level. As an important new challenge, we address the combined portrayal of different omics data such as genome-wide genomic, transcriptomic and methylomic ones. The integrative-omics portrayal approach is based on the joint training of the data and it provides separate personalized data portraits for each patient and data type which can be analyzed by visual inspection as one option. The new method enables an integrative genome-wide view on the omics data types and the underlying regulatory modes. It is applied to high and low-grade gliomas and to melanomas where it disentangles transversal and longitudinal molecular heterogeneity in terms of distinct molecular subtypes and progression paths with prognostic impact.

Keywords: integrative bioinformatics, machine learning, molecular mechanisms of cancer, gliomas and melanomas

Procedia PDF Downloads 148