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Search results for: NON-EQUILIBRIUM MOLECULAR DYNAMICS
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Non-volatile molecular composition and discrimination of single grape white of chardonnay, riesling, sauvignon blanc and silvaner using untargeted GC–MS analysis
PublicationThis study developed and applied a GC–MS method aiming at molecular fingerprinting of 120 commercial single grape white wines (Chardonnay, Riesling, Sauvignon Blanc and Silvaner) for possible authentication according to grape variety. The method allowed detection of 372 peaks and tentative identification of 146 metabolites including alcohols, organic acids, esters, amino acids and sugars. The grape variety effect explained 8.3%...
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Non-Typical Fluorescence Effects and Biological Activity in Selected 1,3,4-thiadiazole Derivatives: Spectroscopic and Theoretical Studies on Substituent, Molecular Aggregation, and pH Effects
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On the well posedness of static boundary value problem within the linear dilatational strain gradient elasticity
PublicationIn this paper, it is proven an existence and uniqueness theorem for weak solutions of the equilibrium problem for linear isotropic dilatational strain gradient elasticity. Considered elastic bodies have as deformation energy the classical one due to Lamé but augmented with an additive term that depends on the norm of the gradient of dilatation: only one extra second gradient elastic coefficient is introduced. The studied class...
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Optimization of adsorption of methyl orange from aqueous solution by magnetic CoFe2O4/ZnAl-layered double hydroxide composite using response surface methodology
PublicationThe CoFe2O4/ZnAl-layered double hydroxide (LDH) composite was successfully developed through a facile co-precipitation method, characterized, and applied as an effective adsorbent for the removal of methyl orange (MO) dye from aqueous solutions. The central composite design (CCD) of the response surface methodology (RSM) was employed to estimate and optimize process variables such as initial MO concentrations, solution pH, adsorbent...
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Mechanism of Osmolyte Stabilization–Destabilization of Proteins: Experimental Evidence
PublicationIn this work, we investigated the influence of stabilizing (N,N,N-trimethylglycine) and destabilizing (urea) osmolytes on the hydration spheres of biomacromolecules in folded forms (trpzip-1 peptide and hen egg white lysozyme─hewl) and unfolded protein models (glycine─GLY and N-methylglycine─NMG) by means of infrared spectroscopy. GLY and NMG were clearly limited as minimal models for unfolded proteins and should be treated with...
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Chitin nanowhiskers from shrimp shell waste as green filler in acrylonitrile-butadiene rubber: Processing and performance properties
PublicationIn this work, chitin nanowhiskers with high crystallinity index were obtained from shrimp shells waste using acid hydrolysis method and then comprehensively characterized. Subsequently, the impact of chitin nanowhisker content on processing and performance of acrylonitrile-butadiene rubber based nanocomposites was evaluated. The results showed that the addition of chitin nanowhiskers increased tensile strength and tear strength...
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Anthrapyridones, a novel group of antitumour non-cross resistant anthraqui-none analogues. Synthesis and molecular basis of the cytotoxic activity towards K562/DOX cells
PublicationOpracowano syntezę nowej grupy związków z grupy antrapirydonów z odpowiednimi hydrofobowymi lub hydrofilowymi podstawnikami. Badano działanie tych związków na komórkach K562/S i K562/DOX (nadekspresja P-glikoproteiny). Stwierdzono, że zwiększenie lipofilowości zwiększa szybkość P-gp zależnego efluksu z komórki.
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Analytical Buckling of FG Nanobeams on The Basis of A New One Variable First-Order Shear Deformation Beam Theory
PublicationIn this work, buckling analysis of functionally graded (FG) nanobeams based on a new refined beam theory has been analyzed. The beam is modeled as an elastic beam subjected to unidirectional compressive loads. To achieve this aim, the new obtained beam theory has only one variable which lead to one equation similar to Euler beam theory and also is free of any shear correction factor. The...
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Design and Evaluation of the Platform for Weight-Shifting Exercises with Compensatory Forces Monitoring
PublicationDetails of a platform for the rehabilitation of people with severe balance impairment are discussed in the paper. Based upon a commercially available static parapodium, modified to fit force sensors, this device is designed to give a new, safe tool to physiotherapists. It is designed for the patients who cannot maintain equilibrium during a bipedal stance and need to hold to or lean on something during the rehabilitation. Visual,...
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Influence of microwave treatment conditions of GTR on physico-mechanical and structural properties of NBR/NR/GTR composites
PublicationThe increasing amount of tires used in the industry induces the researchers to find alternatives to the recycling of the end-of-life tires. Several alternatives in order to application of ground tire rubber GTR include their incorporation as a filler in composites. The main issue in this approach is the lack of compatibility between GTR and polymer matrix. In order to solve this problem the devulcanization by microwaves has been...
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Damped forced vibration analysis of single-walled carbon nanotubes resting on viscoelastic foundation in thermal environment using nonlocal strain gradient theory
PublicationIn this paper, the damped forced vibration of single-walled carbon nanotubes (SWCNTs) is analyzed using a new shear deformation beam theory. The SWCNTs are modeled as a flexible beam on the viscoelastic foundation embedded in the thermal environment and subjected to a transverse dynamic load. The equilibrium equations are formulated by the new shear deformation beam theory which is accompanied with higher-order nonlocal strain...
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An Assessment of RASSCF and TDDFT Energies and Gradients on an Organic Donor−Acceptor Dye Assisted by Resonance Raman Spectroscopy
PublicationThe excitation energies and gradients in the ground and the first excited state of a novel donor−(π- bridge)−acceptor 4-methoxy-1,3-thiazole-based chromophore were investigated by means of MS-RASPT2/RASSCF and TDDFT in solution. Within both methods, the excitation energies strongly depend on the employed equilibrium structures, whose differences can be rationalized in terms of bond length alternation indexes. It is shown that functionals with...
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Application of response surface methodology to optimize solid-phase microextraction procedure for chromatographic determination of aroma-active monoterpenes in berries
PublicationMost of scientific papers concern the qualitative or semi-quantitative analysis of aroma-active terpenes in liquid food matrices. Therefore, the procedure based on solid-phase microextraction and comprehensive two-dimensional gas chromatography-time-of-flight mass spectrometry for determination of monoterpenes in fresh berries was developed. The optimal extraction conditions using divinylbenzene-carboxen-polydimethylsiloxane fiber...
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Processing, Performance Properties, and Storage Stability of Ground Tire Rubber Modified by Dicumyl Peroxide and Ethylene-Vinyl Acetate Copolymers
PublicationIn this paper, ground tire rubber was modified with dicumyl peroxide and a variable content (in the range of 0–15 phr) of ethylene-vinyl acetate copolymers characterized by different vinyl acetate contents (in the range of 18–39 wt.%). Modification of ground tire rubber was performed via an auto-thermal extrusion process in which heat was generated during internal shearing of the material inside the extruder barrel. The processing,...
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Cellulose Nanofibers Isolated from the Cuscuta Reflexa Plant as a Green Reinforcement of Natural Rubber
PublicationIn the present work, we used the steam explosion method for the isolation of cellulose nanofiber (CNF) from Cuscuta reflexa, a parasitic plant commonly seen in Kerala and we evaluated its reinforcing efficiency in natural rubber (NR). Fourier Transform Infrared Spectroscopy (FTIR), X-Ray Diffraction (XRD), Scanning Electron Microscopy (SEM), Transmission Electron Microscopy (TEM), and Thermogravimetric analysis (TGA) techniques...
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On weak solutions of the boundary value problem within linear dilatational strain gradient elasticity for polyhedral Lipschitz domains
PublicationWe provide the proof of an existence and uniqueness theorem for weak solutions of the equilibrium problem in linear dilatational strain gradient elasticity for bodies occupying, in the reference configuration, Lipschitz domains with edges. The considered elastic model belongs to the class of so-called incomplete strain gradient continua whose potential energy density depends quadratically on linear strains and on the gradient of...
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Photochemical Rearrangement of a 19-Membered Azoxybenzocrown: Products and their Properties
PublicationThe preparation and characterization of products of the chemical and photochemical rearrangements of a 19-membered o,o'-azoxybenzocrown were presented. In photochemical rearrangement, besides expected product i.e. 19-membered o-hydroxy-o,o'-azobenzocrown (19-o-OH), obtained under defined conditions with 75% yield, also other macrocyclic products were isolated and identified, namely: 19-membered p-hydroxy-o,o'-azobenzocrown (19-p-OH),...
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On topology optimization of large deformation contact-aided shape morphing compliant mechanisms
PublicationA topology optimization approach for designing large deformation contact-aided shape morphing compliant mechanisms is presented. Such mechanisms can be used in varying operating conditions. Design domains are described by regular hexagonal elements. Negative circular masks are employed to perform dual task, i.e., to decide material states of each element and also, to generate rigid contact surfaces. Each mask is characterized by...
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Curing characteristics, mechanical and thermal properties of reclaimed ground tire rubber cured with various vulcanizing systems
PublicationGround tire rubber was thermo-mechanical reclaimed at 120 °C using a co-rotating twin screw extruder. The effect of vulcanizing system type on curing characteristics, static mechanical properties (tensile strength, elongation-at-break, hardness and resilience), dynamic mechanical properties and thermal properties of reclaimed ground tire rubber was investigated. Reclaimed rubber was cured using different types of vulcanization...
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Adsorption of Cr(VI) in aqueous solution using sago bark (Metroxylon sagu) as a new potential biosorbent
PublicationThis paper investigated the ability of sago bark (Metroxylon sagu) as a new potential biosorbent in removing Cr(VI) in batch system. The optimum adsorption capacity of sago bark (Metroxylon sagu) was 61.73 mg/g achieved at pH 3, agitation rate of 100 rpm, contact time 60 min, particle size ≤32 μm, and initial concentration of Cr(VI) 1,000 mg/L at room temperature (25°C). The adsorbent regeneration was carried out using 0.01 M HNO3...
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Occurrence of Surface Active Agents in the Environment
PublicationDue to the specific structure of surfactants molecules they are applied in different areas of human activity (industry, household). After using and discharging from wastewater treatment plants as effluent stream, surface active agents (SAAs) are emitted to various elements of the environment (atmosphere, waters, and solid phases), where they can undergo numerous physic-chemical processes (e.g., sorption, degradation) and freely...
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DFT study of low-energy electron interaction with pyridine, pyrazine and their halo derivatives
PublicationIn this work, the density functional theory with B3LYP hybrid functional was employed to calculate quantities useful for estimating the behavior of pyridine, pyrazine and their derivatives monosubstituted with Cl or Br atom, when exposed to low-energy electron impact. Vertical electron affinities obtained in several Pople basis sets and in aug-cc-pVTZ basis set are reported. Although some of the investigated molecules do not form...
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Effect of the ionic liquids on extraction of aromatic and sulfur compounds from the model petrochemical stream
PublicationSuitability of a imidazolium ionic liquids (ILs) as solvents in dearomatization and desulfurization in the ternary systems and in a model multicomponent systems has been analyzed. With this aim, ternary liquid-liquid phase equilibrium data (LLE) have been obtained for ternary mixtures of {IL + benzene, or toluene, or thiophene, or 2-butanethiol + hexane}, or {IL + benzene + 2-methylpentane} at T = 298.15 K and ambient pressure,...
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Calculating the Partition Coefficients of Organic Solvents in Octanol/Water and Octanol/Air
PublicationPartition coefficients define how a solute is distributed between two immiscible phases at equilibrium. The experimental estimation of partition coefficients in a complex system can be an expensive, difficult, and time-consuming process. Here a computational strategy to predict the distributions of a set of solutes in two relevant phase equilibria is presented. The octanol/water and octanol/air partition coefficients are predicted...
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The Undisrupted Growth of the Airbnb Phenomenon between 2014–2020. The Touristification of European Cities before the COVID-19 Outbreak
PublicationAs a result of the Airbnb eruption, not only has the character of the short-term rental market been completely transformed, but the decades long growth in tourism has also been further accelerated. Therefore, due to the new demands of the tourism economy, the major shift in the usage of historic city centers occurred–the process of ‘touristification’, that results in the emergence of its new, unsustainable form. Despite the significance...
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Interaction of cisplatin and two potential antitumoral platinum(ii) complexes with a model lipid membrane: a combined NMR and MD study
PublicationIn this study, the interaction of cisplatin (1) and two potential antitumoral Pt(II) complexes (2 and 3) with a model DMPC bilayer was investigated by multinuclear NMR spectroscopy and MD simulations in order to understand its implication for the different antitumoral properties shown by the three complexes. In particular, 31P, 13C and 2H solid state NMR experiments were performed to obtain information on the phase structure, phase...
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Metal-organic frameworks (MOF) based heat transfer: A comprehensive review
PublicationHigher than a standard level, the humidity provides a suitable environment for the pathogenic microorganisms to grow and increases energy consumption for cooling, increasing greenhouse gas emissions. Desiccant air-conditioning (DAC) is an effective method to reduce humidity and energy simultaneously. Conventional desiccants are not suitable for use as a desiccant in building air conditioners, mainly because of high regeneration...
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Defending against Fake VIP in Scant-Transparency Information Systems with QoS Differentiation
PublicationIn client-server information systems with quality of service (QoS) differentiation, Client may deplete Server’s resources by demanding unduly high QoS level. Such QoS abuse has eluded systematic treatment; known defenses using Client authorization, payments, or service request inspection prior to QoS assignment, are heuristic and environment-specific. We offer a game-theoretic approach on the premise that a service request is occasionally...
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Electrochemical synthesis of 2D copper coordination-polymers: Layer-stacking deviation induced by the solvent and its effect on the adsorptive properties
PublicationA 2D Cu-based Metal-Organic Framework (MOF), namely copper-terephthalate (Cu(1,4-BDC)), was successfully synthesized by electrochemical method for effective methylene blue (MB) sorption from aqueous solutions. The composition, morphology, and the presence of functional groups in the obtained material were verified by Fourier Transform Infrared spectroscopy (FTIR), Powder X-Ray Diffraction (PXRD), Thermal (TGA), and Elemental (EA)...
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Katarzyna Merkel dr hab.
PeopleOver the past 15 years, my work has mainly been related to the study of liquid crystal compounds with a diverse structure (discotic, dendrimeric, banana, bimedogenic, uniaxial and biaxial nematics and smectics) as well as polymeric materials (biopolymers, nano-composites) and biological materials. My work concerned mainly the issues of organization, observation of orientation effects, studying the dynamics of molecular processes...
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Selected local stability problems of channel section flanges made of aluminium alloys
PublicationThe paper addresses the issue of local buckling of compressed flanges of cold-formed thin-walled channel columns and beams with nonstandard flanges composed of aluminium alloys. The material behaviour follows the Ramberg–Osgood law. It should be noted that the proposed solution may be also applied for other materials, for example: stainless steel, carbon steel. The paper is motivated by an increasing interest in nonstandard cold-formed...
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Geotechnical Analysis and Stability Assessment of a Landslide Event in Gera Woreda, Ethiopia
PublicationThis study investigates the geotechnical factors influencing a recent landslide event in Gera Woreda, Ethiopia. The primary objective was to identify the soil properties contributing to landslide occurrence and understand the triggering mechanisms. Field investigations, soil sampling from both affected and unaffected areas, and subsequent laboratory characterization were conducted. The analysis revealed a dominance of fine-grained...
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Adsorptive Removal of Aqueous Phase Crystal Violet Dye by Low-Cost Activated Carbon Obtained from Date Palm (L.) Dead Leaflets
PublicationUp to now, water pollution is still one of the important issues and challenges worldwide, due to its environmental, economic and human life impacts. It is also remains a challenge to environment scientists and technologists. Nowadays, the textile dyeing industry is considered one of the largest water consuming industries and produces large volumes of colored wastewater in its dyeing and finishing process. In this study, date palm...
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On nonlinear dilatational strain gradient elasticity
PublicationWe call nonlinear dilatational strain gradient elasticity the theory in which the specific class of dilatational second gradient continua is considered: those whose deformation energy depends, in an objective way, on the gradient of placement and on the gradient of the determinant of the gradient of placement. It is an interesting particular case of complete Toupin–Mindlin nonlinear strain gradient elasticity: indeed, in it, the...
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Modeling of entrained flow steam gasification of sewage sludge
PublicationProper management of sewage sludge becomes increasingly problematic due to legal requirements aiming at diminishing environmental impact, as well as rationalizing the utilization from the point of view of logistics. Steam gasification of sewage sludge can result in very good quality of the producer gas. So far, the works have been focused on the gasification in fixed bed gasifiers. However, this does not allow to take full advantage...
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Photochemical and thermal reaction of intermediates in the phenylnitrene rearangment inside a hemicarcerand
PublicationBroadband irradiation (λ > 320 nm) of hemicarceplex H1 between −74 °C and −84 °C, produces encapsulated didehydroazepine (2), triplet phenylnitrene (3PN), 2-azabicyclo[3.2.0]hepta-1,3,6-triene (6), and 4-azaspiro[2.4]hepta-1,4,6-triene (7). The highly strained anti-Bredt imine 6 is formed from 2 via a photochemical four-electron electrocyclization. Under the irradiation conditions, 6 rearranges further to azaspirene 7. In addition,...
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Porous structures in aspects of transpirating cooling of oxycombustion chamber walls
PublicationA wet oxycombustion chamber, which must be effectively cooled due to high temperature evolved during the oxy-combustion process, by using the phenomena of Reynolds thermal transpiration and Navier slip velocity. Closures needed to execute mass flow rate in a microchannel, which should be treated as a single porous structure in the walls of the combustion chamber, have been obtained by applying a local 3D approach. The Navier-Stokes...
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Investigation on the Sources and Impact of Trace Elements in the Annual Snowpack and the Firn in the Hansbreen (Southwest Spitsbergen)
PublicationWe present a thorough evaluation of the water soluble fraction of the trace element composition (Ca, Sr, Mg, Na, K, Li, B, Rb, U, Ni, Co, As, Cs, Cd, Mo, Se, Eu, Ba, V, Ge, Ga, Cr, Cr, P, Ti, Mn, Zr, Ce, Zn, Fe, Gd, Y, Pb, Bi, Yb, Al, Nb, Er, Nd, Dy, Sm, Ho, Th, La, Lu, Tm, Pr, Tb, Fe, In, Tl) and their fluxes in the annual snowpack and the firn of the Hansbreen (a tidewater glacier terminating in the Hornsund fjord, southwest...
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Cu( II ) ions removal from wastewater using starch nanoparticles ( SNPs ): An Eco‐sustainable approach
PublicationThe complex structured starch particles were reduced to the nanoscale size range through hydrolysis utilizing low concentration acid assisted with ultrasound irradiation. The synthesized starch nanoparticles (SNPs) were characterized by TEM, FTIR, and XRD techniques. The synthesized SNPs possessed surface activated entities, as many cationic functional groups were confirmed through the FTIR spectrum. Also, these SNPs were effectively...
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Cellulose and its derivatives, coffee grounds, and cross-linked, β-cyclodextrin in the race for the highest sorption capacity of cationic dyes in accordance with the principles of sustainable development
PublicationIn this study, seven different materials were analyzed and includes coffee grounds (CG), two types of cellulose (CGC and CC), two types of modified cellulose (CT and CTCD), and cross-linked β-cyclodextrin (CD-1 and CD-2) were tested as adsorbents for the removal of dyes from the wastewater. The composition, morphology, and presence of functional groups in the obtained sorption materials were characterized by elemental analysis,...
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New nanoadsorbent based on magnetic iron oxide containing 1,4,7,10-tetraazacyclododecane in outer chain (Fe3O4@SiO2-cyclen) for adsorption and removal of selected heavy metal ions Cd2+, Pb2+, Cu2+
PublicationMagnetic Fe3O4@SiO2-cyclen nanoparticles were prepared and used as adsorbent for Cd2+, Pb2+ and Cu2+ from aqueous solution removal process controlled with differential pulse anodic stripping voltammetry (DPASV) and hanging mercury drop electrode (HDME). Nanomaterial was synthesised in three-step process co-precipitation of Fe3O4 core, coating with silane and N-(3-(triethoxysilyl)propyl)-1,4,7,10-tetraazacyclododecane-1-carboxamide...
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Determinants of trade balance in Polish and Czech manufacturing sectors
PublicationResearch background: A strong industrial base is essential for achieving long-term sustainable economic growth and export competitiveness. In that sense, manufacturing remains a significant contributor to exports in the CEE countries. However, its role and its influence vary between CEE economies and change over time. Purpose of the article: The main objective of this paper is to compare the determinants of the international competitiveness,...
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Synthesis, structural characterization and reactivity of new trisubstituted N1-acylamidrazones: solid state and solution studies
PublicationA series of new linear trisubstituted N1-acylamidrazones have been investigated using a variety of analytical techniques and theoretical calculations to check the influence of the type of N1-acyl substituent on the resonance forms and conformational behavior in the solid state and in solution. The 1D- and 2D-NMR experiments, supported by computational studies, revealed that in solution all amidrazones exhibit conformational syn/anti...
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Game Theory Analysis of Bidding for a Construction Contract
PublicationThe authors are concerned with a bidding problem. There are two companies (P1 and P2) bidding for a highway construction project. In order to be more competitive, P1 considers buying a new gravel pit near the construction site. The basic cost of the pit is known to both companies. However, there is also an additional, hidden, cost (C) known only to P1. P2 is uncertain whether the hidden cost is C = 0 or C = x. P1 plans to bid for...
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Structure redetermination, transport and thermal properties of the YNi3Al9 compound
PublicationSingle crystals of completely ordered variant of the YNi3Al9 compound were grown by self-flux method with excess of aluminum. The crystal structure of the title compound was redetermined from single crystal X-ray diffraction data. The structure adopts ErNi3Al9 type, space group R32, parameters of the unit cell a = 7.2838(2) Å, c = 27.4004(8) Å. The growth of relatively large single crystals of the YNi3Al9 compound, having completely...
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Buckling analysis of piezo-magnetoelectric nanoplates in hygrothermal environment based on a novel one variable plate theory combining with higher-order nonlocal strain gradient theory
PublicationIn the present investigation, a new first-order shear deformation theory (OVFSDT) on the basis of the in-plane stability of the piezo-magnetoelectric composite nanoplate (PMEN) has been developed, and its precision has been evaluated. The OVFSDT has many advantages compared to the conventional first-order shear deformation theory (FSDT) such as needless of shear correction factors, containing less number of unknowns than the existing...
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UV-Vis-Induced Degradation of Phenol over Magnetic Photocatalysts Modified with Pt, Pd, Cu and Au Nanoparticles
PublicationThe combination of TiO2 photocatalyst and magnetic oxide nanoparticles enhances the separation and recoverable properties of nanosized TiO2 photocatalyst. Metal-modified (Me = Pd, Au, Pt, Cu) TiO2/SiO2@Fe3O4 nanocomposites were prepared by an ultrasonic-assisted sol-gel method. All prepared samples were characterized by X-ray powder diffraction (XRD) analysis, Brunauer-Emmett-Teller (BET) method, X-ray photoelectron spectroscopy...
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Development, characterization and evaluation of composite adsorbent for the adsorption of crystal violet from aqueous solution: Isotherm, kinetics, and thermodynamic studies
PublicationThe purpose of this work focuses on the production and investigations of a new composite material as alternative low-cost adsorbent for the removal of crystal violet (CV) dye from waste solution. The production method was performed by in-situ thermal activation technology via extrusion process of polymer wastes containing tire rubber (50 wt%) and polyurethane foam (50 wt%) using single-screw extruder under processing temperature...
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Removal of lead ions from wastewater using lanthanum sulfide nanoparticle decorated over magnetic graphene oxide
PublicationIn this study, the new lanthanum sulfide nanoparticle (La2S3) was synthesized and incorporated onto magnetic graphene oxide (MGO) sheets surface to produce potential adsorbent (MGO@LaS) for efficient removal of lead ions (Pb2+) from wastewater. The synthesized MGO@LaS adsorbent was characterized using Fourier transform infrared spectroscopy, field emission scanning electron microscopy and energy-dispersive X-ray spectroscopy. The...
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Mathematical modelling of gasification process of sewage sludge in reactor of negative CO2 emission power plant
PublicationSewage sludge is a residue of wastewater processing that is biologically active and consists of water,organic matter, including dead and alive pathogens, as well as organic and inorganic contaminants suchas polycyclic aromatic hydrocarbons (PAHs) and heavy metals. Due to the nature of sewage sludge and itspossible influence on human health and wellbeing, it is a subject of various regulations. Currently,sewage sludge is considered...