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Search results for: free volume theory
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Usefulness of the Free Length Theory for assessment of the self-association of the pure solvents
PublicationWykonano pomiary szybkości rozchodzenia się dźwięku i gęstości metanolu, acetonitrylu, N,N-dimetyloformamidu, N,N-dimetyloacetamidu, dimetylosulfotlenku i fosforanu trietylu w zakresie temperatur 294 - 333 K . W oparciu o wyznaczone ściśliwości adiabatyczne zastosowano teorię FLT do oceny wzajemnej asocjacji cząsteczek. Uzyskane wyniki przedyskutowano na tle innych sposobów klasyfikacji rozpuszczalników.
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Free volume in physical absorption of carbon dioxide in ionic liquids: Molecular dynamics supported modeling
PublicationUnderstanding the mechanisms underlying the carbon dioxide (CO2) absorption in ionic liquids (ILs) is the key to their efficient utilization in industrial flue gas treatment. One of the parameters considered substantially important in the process is the Free Volume. In this study, the Fractional Free Volume (FFV) of 73 ILs was calculated using Molecular Dynamics (MD). A quantitative Structure-Property Relationship (QSPR) study...
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Implicit versus explicit finite volume schemes for extreme, free surface water flow modelling.
PublicationPrzedstawiono jeden jawny i trzy niejawne schematy metody objętości skończonych. Porównano własności tych schematów oraz oceniono możliwości ich stosowania do modelowania gwałtownych przepływów w kanałach otwartych. Zaproponowano modyfikację schematu niejawnego. Poprawiony schemat może być stosowany do obliczeń przepływu szybkozmiennego w kanałach otwartych i w sieciach kanalizacyjnych.
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Low-volume label-free SARS-CoV-2 detection with the microcavity-based optical fiber sensor
PublicationAccurate and fast detection of viruses is crucial for controlling outbreaks of many diseases; therefore, to date, numerous sensing systems for their detection have been studied. On top of the performance of these sensing systems, the availability of biorecognition elements specific to especially the new etiological agents is an additional fundamental challenge. Therefore, besides high sensitivity and selectivity, such advantages...
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Evaluation of brain volume alterations in HCV-infected patients after interferon-free therapy: A pilot study
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Spin probe dynamics in relation to free volume in crystalline organics from ESR and PALS: N-tridecane
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Nonlocal three-dimensional theory of elasticity for buckling behavior of functionally graded porous nanoplates using volume integrals
PublicationIn this paper, the buckling of rectangular functionally graded (FG) porous nanoplates based on threedimensional elasticity is investigated. Since, similar researches have been done in two-dimensional analyses in which only large deflections with constant thickness were studied by using various plate theories; therefore, discussion of large deformations and change in thickness of plates after deflection in this study is examined....
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Short-range order structure and free volume distribution in liquid bismuth: X-ray diffraction and computer simulations studies
PublicationThe structure of liquid bismuth was studied by X-ray diffraction and computer simulation methods. The contraction of the atomic structure within the first coordination sphere in the temperature interval of 575- 1225 K is reported. The temperature dependencies of the coordination numbers and of the free volume are analysed. On the basis of the temperature dependencies of the free volume, the temperature dependencies of viscosity...
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
PublicationIn drug optimization calculations, the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method can be used to compute free energies of binding of ligands to proteins. The method involves the evaluation of the energy of configurations in an implicit solvent model. One source of errors is the force field used, which can potentially lead to large errors due to the restrictions in accuracy imposed by its empirical nature....
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Prioritising national healthcare service issues from free text feedback – A computational text analysis & predictive modelling approach
PublicationPatient experience surveys have become a key source of evidence for supporting decision-making and continuous quality improvement within healthcare services. To harness free-text feedback collected as part of these surveys for additional insights, text analytics methods are increasingly employed when the data collected is not amenable to traditional qualitative analysis due to volume. However, while text analytics techniques offer...
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Sensitivity analysis of free torsional vibration frequencies of thin-walled laminated beams under axial load
PublicationThe paper addresses sensitivity analysis of free torsional vibration frequencies of thin-walled beams of bisymmetric open cross-section made of unidirectional fibre-reinforced laminate. The warping effect and the axial end load are taken into account. The consideration is based upon the classical theory of thin-walled beams of non-deformable cross-section. The first-order sensitivity variation of the frequencies is derived with...
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Thermodynamic interpretation and prediction of CO2 solubility in imidazolium ionic liquids based on regular solution theory
PublicationRegular solution theory (RST) is the most popular model for the interpretation of the interaction between CO2 and ionic liquids. In the present work, the parameters of this model were determined for the CO2 absorption in eleven imidazolium ionic liquids. The y-intercept (A) of the RST model for the investigated imidazolium liquids increases with increasing temperature whereas the slope (B) remains constant. The values of RST parameters...
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Application of shifted Chebyshev polynomial-based Rayleigh–Ritz method and Navier’s technique for vibration analysis of a functionally graded porous beam embedded in Kerr foundation
PublicationPresent study is dealt with the applicability of shifted Chebyshev polynomial based Rayleigh-Ritz method and Navier’s technique on free vibration of Functionally Graded (FG) beam with uniformly distributed porosity along the thickness of the beam. The material properties such as Young’s modulus, mass density, and Poisson’s ratio are also considered to vary along the thickness of the FG beam as per the power-law exponent model....
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On the effective properties of foams in the framework of the couple stress theory
PublicationIn the framework of the couple stress theory, we discuss the effective elastic properties of a metal open-cell foam. In this theory, we have the couple stress tensor, but the microrotations are fully described by displacements. To this end, we performed calculations for a representative volume element which give the matrices of elastic moduli relating stress and stress tensors with strain and microcurvature tensors.
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Modelling Signalised Intersections Reliability of Functioning
PublicationThe article addresses a fundamental aspect of traffic, i.e. the operation of traffic signals at intersections, in reference to the reliability theory. In many cases, when intersections carry substantial amounts of traffic, selecting control parameters to produce satisfactory traffic conditions is quite difficult. Design methods do not cover all possible situations which are the result of intersection geometry and location...
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Optical fiber aptasensor for label-free bacteria detection in small volumes
PublicationHighly sensitive devices for fast bacteria detection are sought to be developed with the task of quantifying the worldwide problem of pathogenic bacteria and thus helping to take control over spreading bacterial infections. This work concerns a sensing solution based on microcavity in-line Mach-Zehnder interferometer (μIMZI) induced in an optical fiber. Such a device exhibits ultrahigh sensitivity to refractive index changes...
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Exposure to Bisphenol A Analogs and the Thyroid Function and Volume in Women of Reproductive Age—Cross-Sectional Study
PublicationBisphenols (BPs) are commonly known plastifiers that are widely used in industry. The knowledge about the impact of BPs on thyroid function is scarce. Proper thyroid functioning is especially important for women of reproductive age, as hypothyroidism affects fertility, pregnancy outcomes and the offspring. There are no studies analyzing the influence of BPs on thyroid function and volume in non-pregnant young women. The aim of...
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The influence of pressure drop on the working volume of a hydraulic motor
PublicationReliability and maintenance analysis of hydraulic positive machines basicly focused on the processes of their wear and failure. But in order to correctly assess the mechanical and volumetric efficiency of a hydraulic motor, both at the stage of development research or at the stage of control tests during its exploitation, the working volume of this motor must be correctly determined. Therefore this paper proposes a new method of...
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"3D-Breast System for Determining the Volume of Tissue Needed for Breast Reconstruction"
PublicationThis article presents methods for surface reconstruction and volume determination based on the point cloud created by 3D imaging. Such a system would be used to accurately estimate breast volume in patients classified for breast reconstruction surgery at plastic surgery centers. To develop such a system, various methods of determining volume, based on images from the Intel D435i camera, were tested. In addition, an application...
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Generating actionable evidence from free-text feedback to improve maternity and acute hospital experiences: A computational text analytics & predictive modelling approach
PublicationBackground Patient experience surveys are a key source of evidence for supporting decision-making and quality improvement in healthcare services. These surveys contain two main types of questions: closed and open-ended, asking about patients’ care experiences. Apart from the knowledge obtained from analysing closed-ended questions, invaluable insights can be gleaned from free-text data. Advanced analytics techniques are increasingly...
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Determination of the theoretical and actual working volume of a hydraulic motor
PublicationA new methodology of determination of the theoretical and actual working volume of a hydraulic motor based on the characteristics of the delivered flow rate into hydraulic motor vs. the rotational speed at a constant pressure drop in the working chambers is described in this paper. A new method of describing the delivered flow rate into a motor per one shaft revolution as a nonlinear function of the pressure drop in the motor working...
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Optimization of the System for Determining the Volume of Tissue Needed for Breast Reconstruction
PublicationThis article presents techniques for reconstructing surfaces and volume calculations using a point cloud generated from 3D imaging. The main objective of this article was to optimize the voxel size for the most accurate representation of the surface of the female breast. We experimented with different methods for determining volume using images from the Intel D435i camera. In addition, we designed application and measurement station...
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3D-Breast System for Determining the Volume of Tissue Needed for Breast Reconstruction
Publication3D imaging systems can be used to effectively determine breast volumes for surgical applications. This article presents methods for surface reconstruction and volume determination based on the point cloud created by 3D imaging. Such a system would be used to accurately estimate breast volume in patients classified for breast reconstruction surgery at plastic surgery centers. To develop such a system, various methods of determining...
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Experimental Investigation of Free Convection Heat Transfer from Horizontal Cylinder to Nanofluids
PublicationThe results of free convection heat transfer investigation from a horizontal, uniformly heated tube immersed in a nanofluid are presented. Experiments were performed with five base fluids, i.e., ethylene glycol (EG), distilled water (W) and the mixtures of EG and water with the ratios of 60/40, 50/50, 40/60 by volume, so the Rayleigh (Ra) number range was 3 104 Ra 1.3 106 and the Prandtl (Pr) number varied from 4.4 to 176....
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Free Convection Heat Transfer from Horizontal Cylinders
PublicationThe results of experimental investigation of free convection heat transfer in a rectangular container are presented. The ability of the commonly accepted correlation equations to reproduce present experimental data was tested as well. It was assumed that the examined geometry fulfils the requirement of no-interaction between heated cylinder and bounded surfaces. In order to check this assumption recently published correlation equations...
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Integrated model for the fast assessment of flood volume: Modelling – management, uncertainty and sensitivity analysis
PublicationThe specific flood volume is an important criterion for assessing the performance of sewage networks. It has been shown that its value is greatly influenced by the layout of the sewers in the catchment area, which is usually expressed by a fractal dimension. Currently, only mechanistic models (such as SWMM) enable the determination of the impact of the layout of the sewers on flooding volume, but they require additional and robust...
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Experimental study and numerical simulation on porosity dependent direct reducibility of high-grade iron oxide pellets in hydrogen
PublicationThe transition to more environmentally friendly steel production methods has intensified research into hydrogen-based direct reduction (HyDR) of iron oxide pellets. The aim of this study is to systematically investigate the kinetics of the reduction process, the evolution of porosity and the resulting microstructural changes on the reduction behavior of high-quality pellets during HyDR of iron ore at different temperatures. A modified...
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Determination of the Theoretical and Actual Working Volume of a Hydraulic Motor—Part II (The Method Based on the Characteristics of Effective Absorbency of the Motor)
Publication: In this article, the second method of determination of the theoretical and actual working volume of a hydraulic motor is described. The proposed new method is based on the characteristics of effective absorbency of the motor. The effective absorbency has been defined as the ratio of flow rate in a motor to the rotational speed of the motor’s shaft. It has been shown that the effective absorbency is a nonlinear function of the...
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Structural properties of hypothetical CeBa2Cu3O7 compound from LSDA+DMFT calculations
PublicationThe hypothetical stoichiometric CeBa2Cu3O7 (Ce123) compound, which has not been synthesized as a single phase yet, was studied by the density functional theory (DFT). We utilized a method which merges the local spin density approximation (LSDA) with the dynamical mean-field theory (DMFT) to account for the electronic correlations. The LSDA+DMFT calculations were performed in the high-temperature range. The particular emphasis was...
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Theoretical consideration of free convective heat transfer from a round isothermal plate slightly inclined from the vertical
PublicationA semi-analytical solution of simplified Navier-Stokes and Fourier-Kirchhoff equations describing free convective heat transfer from a round isothermal surface slightly inclined from the vertical is presented. The solution is based on the assumption, typical for natural convection, that the velocity component normal to the surface is negligibly small in comparison to the tangential one. Next we neglect the nonlinear inertia force...
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Chromatographic lipophilicity determination using large volume injections of the solvents non-miscible with the mobile phase
PublicationA new perspective in the lipophilicity evaluation through RP-HPLC is permitted by analysis of the retentionfactor (k) obtained by injecting large volumes of test samples prepared in solvents immiscible withmobile phase. The experiment is carried out on representative groups of compounds with increasedtoxicity (mycotoxins and alkaloids) and amines with important biological activity (naturally occurringmonoamine compounds and related...
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KONKURENCYJNOŚĆ SEKTORÓW PRZEMYSŁU PRZETWÓRCZEGO I ICH WPŁYW NA MIĘDZYNARODOWĄ KONKURENCYJNOŚĆ GOSPODARKI POLSKIEJ – ANALIZA PANELOWA
PublicationCelem rozdziału jest określenie, na bazie danych sektorowych i z wykorzystaniem modelu panelowego, w jakim stopniu zmiany międzynarodowej konkurencyjności gospodarki polskiej wynikają ze zmian w konkurencyjności sektorów przemysłu przetwórczego. Determinanty konkurencyjności sektorów przemysłu zostały wybrane w świetle dorobku teorii handlu zagranicznego, teorii wzrostu oraz teorii innowacji. W szczególności pragniemy zbadać, jak...
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A Comparability of Renal Length and Volume Measurements in MRI and Ultrasound in Children
PublicationIntroduction: Despite the significant increase in use of magnetic resonance imaging (MRI) in children, there is still a lack of normal reference values of renal size in this method and reference values are being interpolated from the ultrasound (US) studies. The study provides comparative analysis of agreement in renal length and volume measurements between MRI and ultrasound. Materials and Methods: Ninety-three children with a...
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Applicability of an effective conductivity approach in modeling thoracic impedance changes
PublicationThis paper describes numerical simulations of the influence of conductivity changes inside a volume conductor on impedance changes measured on its surface. A simple model based on the finite element method has been developed to estimate an applicability of the effective conductivity theory in human chest modeling. The model consisted of a cylinder with two concentric spheres inside. Simulations were performed for two cases: first...
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US not bright but right method of thyroid volume estimation even in large and substernal extended goitres. Comparison of US and three methods of CT thyroid evaluation - prospective study.ON LINE
PublicationBackground Ultrasound is nowadays a method of choice for thyroid volume assessment. However, its disadvantage is some inaccuracy, which is said to be higher in huge, especially substernally extended goitres. Aims The aim of the study was to compare the US and CT thyroid volumetric measurements: multi-observers (CT MO) and one-observer (CT OO) to CT planimetry results (CT Pl) in patients with large goitres. Materials & Methods The...
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Digitalization Process and Its Impact on Economic Growth A Panel Data Study for Developing Countries
PublicationThis book analyses the impact of Information and Communication Technologies (ICTs) on economic development. It contains theoretical and empirical studies, including panel studies on various issues facing developing countries, such as education, corruption, economic growth, government expenditure, financial inclusion, foreign direct investment, infrastructure, economic and social welfare, and inequality. Each chapter offers a well-conceived...
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Solution of the dike-break problem using finite volume method and splitting technique
PublicationIn the paper the finite volume method (FVM) is presented for the solution of two-dimensional shallow water equations. These equations are frequently used to simulate the dam-break and dike-break induced flows. The applied numerical algorithm of FVM is based on the wave-propagation algorithm which ensures a stable solution and simultaneously minimizes the numerical errors. The dimensional decomposition according to the coordinate...
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Geometric working volume of a satellite positive displacement machine
PublicationThis article describes a method for determining the geometric working volume of satellite positive displacement machines (pump and motor). The working mechanism of these machines is satellite mechanism consisting of two non-circular gears (rotor and curvature) and circular gears (satellites). Two variants of the satellite mechanism are presented. In the first mechanism, the rolling line of the rotor is a sinusoid "wrapped" around...
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Modulation of dielectric properties in low-loss polypropylene-based composites at GHz frequencies: theory and experiment
PublicationPolymer composites with high dielectric constant and low loss tangent are highly regarded as substrates for modern high-speed electronics. In this work, we analyze the high-frequency dielectric properties of two types of composites based on polypropylene infused with high-dielectric-constant microparticles. Two types of fillers are used: commercial ceramics or titanium oxide ( TiO2) with different concentrations. The key observation...
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An advanced tool integrating failure and sensitivity analysis into novel modeling of the stormwater flood volume
PublicationAn innovative tool for modeling the specific flood volume was presented that can be applied to assess the need for stormwater network modernization as well as for advanced flood risk assessment. Field measurements for a catchment area in Kielce, Poland, were used to apply the model and demonstrate its usefulness. This model extends the capability of recently developed statistical and machine learning hydrodynamic models developed...
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Numeryczna analiza hydrauliki toru kajakarstwa górskiego w Drzewicy
PublicationW artykule zaproponowano wykorzystanie do analizy hydrodynamiki toru kajakarstwa górskiego symulacji numerycznej, wykorzystującej dwuwymiarowe równania ruchu wody w warunkach przepływu szybkozmiennego. Rozwiązanie równań hydrodynamiki wykonano samodzielnie z zastosowaniem metody objętości skończonych. Jako przykład zastosowania zaproponowanej metody przedstawiono analizę przepływu wzdłuż istniejącego, poddanego modernizacji toru...
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A variational approach of homogenization of piezoelectric composites towards piezoelectric and flexoelectric effective media
PublicationThe effective piezoelectric properties of heterogeneous materials are evaluated in the context of periodic homogenization, whereby a variational formulation is developed, articulated with the extended Hill macrohomogeneity condition. The entire set of homogenized piezoelectric moduli is obtained as the volumetric averages of the microscopic properties of the individual constituents weighted by the displacement and polarization...
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Application of cyanated asphaltenes in gas-phase adsorption processes for removal of volatile organic compounds
PublicationThe paper presents an innovative, chemically modified (methylcyanated) asphaltene-based adsorbent that can be an inter-esting low-cost alternative for traditional adsorbents. Adsorption properties of adsorbents were examined by inverse gas chromatography technique, adsorption isotherms, and breakthrough curves. A significant increase in retention volume for pyridine, 2-pentanone, nitropropane, toluene, and 1-butanol was observed....
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In silico modelling for predicting the cationic hydrophobicity and cytotoxicity of ionic liquids towards the Leukemia rat cell line, Vibrio fischeri and Scenedesmus vacuolatus based on molecular interaction potentials of ions
PublicationIn this study we present prediction models for estimating in silico the cationic hydrophobicity and the cytotoxicity (log [1/EC50]) of ionic liquids (ILs) towards the Leukemia rat cell line (IPC-81), the marine bacterium Vibrio fischeri and the limnic green algae Scenedesmus vacuolatus using linear free energy relationship (LFER) descriptors computed by COSMO calculations. The LFER descriptors used for the prediction model (i.e....
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The Methodology for Determining the Theoretical Based on the Characteristics of Effective Absorbency Versus Pressure Drop in the Motor
PublicationThis article describes a method for determining the theoretical and actual working volume of a hydraulic motor. It has been shown that the actual working volume of the motor is the sum of the theoretical working volume and the additional volume that depends on the pressure drop in the working chambers of the motor. It was also shown that the volumetric losses in the hydraulic motor are not only a function of the pressure drop in...
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Does one currency mean one price?
PublicationEuropean Monetary Union was expected to have many consequences for the economies of participant countries. Theory suggested that through a higher volume of trade and stronger competition in the Eurozone, a single currency would lead to a reduction in price dispersion. As far as prices are concerned, two effects were expected: an immediate effect due to the technical characteristics of the changeover process, and a long-term one...
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Theoretical Encapsulation of Fluorouracil (5-FU) Anti-Cancer Chemotherapy Drug into Carbon Nanotubes (CNT) and Boron Nitride Nanotubes (BNNT)
PublicationIntroduction: Chemotherapy with anti-cancer drugs is considered the most common approach for killing cancer cells in the human body. However, some barriers such as toxicity and side effects would limit its usage. In this regard, nano-based drug delivery systems have emerged as cost-effective and efficient for sustained and targeted drug delivery. Nanotubes such as carbon nanotubes (CNT) and boron nitride nanotubes (BNNT) are promising...
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Ultrasound-Assisted Dispersive Liquid-Liquid Microextraction Using Deep Eutectic Solvents (DESs) for Neutral Red Dye Spectrophotometric Determination
PublicationDeep eutectic solvents (DES), which have low toxicity and are low cost, biodegradable, and easily synthesized, were used for the extraction of neutral red (NR) dye before its spectrophotometric analysis. DES, containing choline chloride as a hydrogen bond acceptor and phenol as a hydrogen bond donor with a molar ratio of 1:2, was used for the extraction of NR dye from aqueous media. The possible interaction of different DESs with...
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Encapsulation of an anticancer drug Isatin inside a host nano-vehicle SWCNT: a molecular dynamics simulation
PublicationThe use of carbon nanotubes as anticancer drug delivery cargo systems is a promising modality as they are able to perforate cellular membranes and transport the carried therapeutic molecules into the cellular components. Our work describes the encapsulation process of a common anticancer drug, Isatin (1H-indole-2,3-dione) as a guest molecule, in a capped single-walled carbon nanotube (SWCNT) host with chirality of (10,10). The...
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Single-phase power electronics transformer with active functions for smart grid
PublicationThis paper presents the control of one cell of a modular single-phase power electronics transformer with active functions for meeting the smart grid concept. In this way, the converter could be used not only as a conventional transformer but also for grid such as reactive power, harmonic elimination and energy storage. The topology of the cell is composed by a bidirectional converter with three stages: a half bridge in the input...