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Search results for: functional properties
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Composites in energy storing prosthetic feet
PublicationComposites reinforced with carbon and glass fibers have become the commonly used material in the production of energy storing prosthetic feet (ESPF/elastic feet prostheses). Their properties ensure a stable and light structure that allows for accumulation, storage and release of energy during walking, thus ensuring an increase in gait efficiency. Depending on the modification of the composite in terms of fiber selection, their...
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To what extent can hyperelastic models make sense the effect of clay surface treatment on the mechanical properties of elastomeric nanocomposites?
PublicationThe poor knowledge about nonlinear mechanical behavior of elastomer nanocomposites arises from the incomplete information on the interface. Application of hyperelastic models provides more insights into the nature and the situation of interaction between the elastomeric matrix and nanofillers. The current work seeks to address the effect of interphase strength on tensile properties of the elastomer nanocomposites under large deformations....
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Knowledge-based functional safety and security management in hazardous industrial plants with emphasis on human factors
PublicationExisting and emerging new hazards have significant potential to impact destructively operation of technical systems, hazardous plants, and systems / networks of critical infrastructure. The programmable control and protection systems play nowadays an important role in reducing and controlling risk in the process of hazardous plant operation. It is outlined how to deal with security related hazards concerning such systems to be...
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Applying of Doped Graphene Oxide Coatings for Corrosion Prevention
PublicationINTRODUCTION Graphene is a carbonaceous material characterized by extraordinary properties (high electron mobility, high surface area, high mechanical strength of 1100 GPa, very dense network hindering the passage of even the smallest helium atoms) [1]. Therefore, it found many applications, also as an anti-corrosive layer [2]. Electrophoretic Deposition (EPD) is one of the methods to deposit coatings. However, due to slight solubility...
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Theoretical study of the photoelectron spectrum of ethyl formate: Ab initio and density functional theory investigation
PublicationThe first ionization energy and associated photoelectron spectrum of ethyl formate are investigated with quantum chemistry calculations. The geometries, harmonic vibrational frequencies and first ionization energy are computed at the Hartree-Fock (HF) and at the second order Moller-Plesset perturbation theory (MP2). Moreover, accurate ionization energies are obtained with the Coupled-Cluster theory including singles and doubles...
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Kinetics study of the fully bio-based poly(propylene succinate) synthesis. Functional group approach
PublicationCurrently, the increasing importance of the bio-based chemical compounds development is visible in the polymer chemistry, chemical engineering and materials science. It is well-known that the various purity level and different contaminants characterize petrochemical-based compounds compared to their biobased counterparts. Therefore, it is necessary to find out the contaminants impact on the bio-based monomers synthesis. One of...
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Functional Components Enhancing Clients Attractiveness and Commercial Profitability of Internet Tourist-oriented Commercial Websites
PublicationTourism constitutes an important branch of economy in Mediterranean countries. Great number of people spend or are planning to spend their free time in the Mediterranean area. Extensive rentals of private apartments or houses for individual persons and their families as well as all kinds of services provided for tourists, in result, generate substantial economical incomes. Variety and diversity of offers of private accommodations...
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Accurate, robust and harmonized implementation of morpho-functional imaging in treatment planning for personalized radiotherapy
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Amide/Amino-Based Functional Additives for Lubricants: Structure, Antimicrobial Activity and Wear Resistance
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A Review of Progress in Histone Deacetylase 6 inhibitors Research: Structural Specificity and Functional Diversity.
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Functional relationships between phytochemicals and drying conditions during the processing of blackcurrant pomace into powders
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Runge-Kutta bicharacteristic methods for first order partial functional di- fferential equations
PublicationW pracy prezentujemy nową klasę metod numerycznych dla równań różniczkowo-funkcyjnych. Są to metody bicharakterystyk Rungego-Kutty. Ponadto porównuje-my wprowadzone metody z metodami klasycznymi.
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AQUA-DUCT 1.0: structural and functional analysis of macromolecules from an intramolecular voids perspective
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Application of Graph Theory Algorithms in Non-disjoint Functional Decomposition of Specific Boolean Functions
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Recovery of facial expressions using functional electrical stimulation after full-face transplantation
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Human factor and functional Safety analysis = Czynniki ludzkie i analiza bezpieczeństwa funkcjonalnego
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Risk analysis and functional safety management = Analiza ryzyka i zarządzanie bezpieczeństwem funkcjonalnym
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Current challenges and methodological issues of functional safety and security management in hazardous technical systems
PublicationCelem artykułu jest zidentyfikowanie problemów oceny ryzyka w kontekście stosowania systemów elektrycznych / elektronicznych / programowalnych elektronicznych (E/E/PE) z uwzględnieniem aspektów bezpieczeństwa funkcjonalnego i zabezpieczeń (ochrony). Zadaniem rozwiązań bezpieczeństwa funkcjonalnego jest efektywne redukowanie ryzyka wychodząc z poziomu nieakceptowanego. Ryzyko jest definiowane jako kombinacja prawdopodobieństwa wystąpienia...
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Compensatory functional reorganization may precede hypertension-related brain damage and cognitive decline
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Spray-Dried Potato Juice as a Potential Functional Food Component with Gastrointestinal Protective Effects
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Ab initio and density functional theory calculations of proton affinities for volatile organic compounds
PublicationThe Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets and the density function theory-B3LYP have been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for volatile organic compounds. Calculated values of proton affinities are compared with experimental data.
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Structural, functional, and stability change predictions in human telomerase upon specific point mutations,
PublicationOverexpression of telomerase is one of the hallmarks of human cancer. Telomerase is important for maintaining the integrity of the ends of chromosomes, which are called telomeres. A growing number of human disease syndromes are associated with organ failure caused by mutations in telomerase (hTERT or hTR). Mutations in telomerase lead to telomere shortening by decreasing the stability of the telomerase complex, reducing its accumulation,...
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Lipids and Food Quality
PublicationThis chapter deals with lipids present in food as well as their chemical, biological, and functional properties. The chapter begins with a presentation of the main groups of lipids including their chemical structure and physical properties. The physical properties of lipids affecting food processing are covered. Then, the role of lipids in human nutrition is presented. This is followed by a description of the undesirable changes...
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Saccharides
PublicationSaccharides are widely distributed in nature as the major component of fruits and vegetables (primarily monosaccharides), milk and malt (mainly disaccharides), and grains (mostly polysaccharides). They are an important source of energy, structural material, as well as flavor and taste factors. Molecules of this class of compounds contain mainly carbon, hydrogen, and oxygen atoms; however, most natural saccha- rides do not have...
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A Systematic Literature Review on Implementing Non-functional Requirements in Agile Software Development: Issues and Facilitating Practices
PublicationAgile Software Development methods have become a widespread approach used by the software industry. Non-functional requirements (NFRs) are often reported to be a problematic issue for such methods. We aimed to identify (within the context of Agile projects): (1) the issues (challenges and problems) reported as affecting the implementation of NFRs; and (2) practices that facilitate the successful implementation of NFRs. We conducted...
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DFT studies of the refractive index of boron-doped diamond
PublicationThe density functional theory is one of the optimal solutions in calculation of optical properties of materials on the quantum scale. In this paper, we have investigated the refractive index of a boron-doped diamond structure with the usage of Atomistic Toolkit software from Synopsys. During this study, various methods and pseudopotentials were checked to obtain an optimal performanceaccuracy method for calculation of such materials....
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Bioactivities of Phenolic Compounds from Kiwifruit and Persimmon
PublicationFruit used in the common human diet in general, and kiwifruit and persimmon particularly, displays health properties in the prevention of heart disease. This study describes a combination of bioactivity, multivariate data analyses and fluorescence measurements for the differentiating of kiwifruit and persimmon, their quenching and antioxidant properties. The metabolic differences are shown, as well in the results of bioactivities...
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Density functional LCAO calculations of vibrational modes and phonon density of states in the strained single-layer phosphorene
PublicationThe paper presents an investigation of phosphorene under axial strain on the phonon density of states and vibrational modes. The studies were performed by means of density functional theory (DFT) within the linear combination of atomic orbitals (LCAO). The strained models were constructed using optimised supercell techniques. The vibrational mode spectra were estimated for strains applied for both the zigzag and armchair directions...
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Synthesis, structural and spectroscopic properties of asymmetric schiff bases derived from 2,3-diaminopyridine
PublicationTwo Schiff base derivatives, 4-(2-amino-3-pyridyliminomethyl)phenol (I) and 3-(2-amino-3- pyridyliminomethyl)nitrobenzene (II ), were synthesised and characterised by spectroscopy. The structure of I was determined by single crystal X-ray diffraction studies. The asymmetric Schiff base derived from 2,3-diaminopyridine selectively recognise transition and heavy metal cations, and some anion. Ligands I and II form stable complexes...
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Properties of Oxygen Vacancy and Hydrogen Interstitial Defects in Strontium Titanate: DFT + Ud,p Calculations
PublicationThis work presents extensive theoretical studies focused on the mixed ion-electron transport in cubic strontium titanate (STO). A new approach to the description of this difficult system was developed within the framework of linear-scaling Kohn–Sham density functional theory, as realized in the ONETEP program. The description we present is free of any empirical parameters and relies on the Hubbard U and Hund’s J corrections applied...
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Matrix Strengthening the Identification of Observations with Split Functional Models in the Squared Msplit(q) Estimation Process
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Circular Dichroism Imaging: Mapping the Local Supramolecular Order in Thin Films of Chiral Functional Polymers
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Evaluation of quality of electric power distribution network elements in order to maintain functional and technical safety
PublicationPraca dotyczy wieloatrybutowego systemu oceny elementów sieci elektroenergetycznej do celów zapewnienia jej bezpieczeństwa funkcjonalnego i technicznego. Rozważana sieć składa się z dużej liczby elementów, ocenianych jakościowo i ilościowo. Zaproponowana metoda składa się z dwóch etapów: (i)wstępnego wyboru niewielkiej liczby elementów niebezpiecznych w oparciu o małą liczbę informacji (ii) wykonaniu uszeregowania wybranych elementów...
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Adsorption of a metalorganic complex at a metal surface: A density functional theory study vs. model description
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<title>Functional analysis of DSP blocks in FPGA chips for applications in TESLA LLRF system</title>
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Multi-functional sensor based on photonic crystal fiber using plasmonic material and magnetic fluid
PublicationA unique highly sensitive photonic crystal fiber is investigated based on plasmonic material and magnetic fluid (MF) for the simultaneous measurement of temperature and magnetic field sensor. The designed sensor is explored by tracing the different parameters such as birefringence, coupling length, power spectrum, and the peak wavelength of the transmission intensity. The magnetic field and temperature computation are attained...
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The impact of security aspects on functional safety analysis = Wpływ aspectów ochrony informacji na wyniki analiz bezpieczeństwa funkcjonalnego
PublicationIt can be said that a distributed control and protection system’s security level may have a significant impact on functional safety analyses and their results. However the issue of integrating those both aspects are difficult and usually is neglected during functional safety analyses. Known methods of functional safety analyses don’t take into consideration this kind of concept also. This paper discusses an attempt to integrate...
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Enhanced photocatalytic properties of lanthanide-TiO2 nanotubes: An experimental and theoretical study
PublicationA series of Er-, Yb-, Ho-, Tb-, Gd-, Pr-TiO2 nanotubes (RE-NTs) was prepared via an electrochemical method. The as-prepared photocatalysts were characterized by X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), UV–vis absorption, scanning electron microscopy (SEM) and luminescent spectroscopy. The experiments demonstrated that toluene in the gas phase was successfully degraded under visible light (LEDs λmax = 465...
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Improved performance of LaNi0.6Fe0.4O3 solid oxide fuel cell cathode by application of a thin interface cathode functional layer
PublicationIn this work, novel functional layers were prepared by a low temperature spray pyrolysis method on the oxygen side of the solid oxide cells. Thin layers of Ce0.8Gd0.2O2 and LaNi0.6Fe0.4O3 are prepared between the electrolyte and the porous oxygen electrode. Additionally the influence of the sprayed ceria barrier layer on the zirconia based electrolyte with the new layers is evaluated. Impedance spectroscopy results show improvement...
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Bunker demolition located in a conservation protection zone in the light of technical, national defense, functional-utility and economic conditions
PublicationThe paper presents a description of the technical condition of the Bunker building located at the port quay, which has been out of use for several decades. The direct reason for the cessation of exploitation was the deletion of Bunker from the Civil Defense records. The paper contains a detailed analysis of the Bunker's technical condition, also taking into account the national defense, functional and utility aspects and the issues...
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Demolition of the cereal elevator building located in the conservation protection zone in the aspect of technical, functional-utility and economic conditions
PublicationThe paper presents a description of the technical condition of the Grain Elevator building situated on the port quay, which after many years of operation has been decommissioned. The immediate reason for the cessation of operation was the change in the use profile of the port quay, which caused the handling of other goods at the quay than the bulk materials originally stored in Elewator Zbożowy. The work contains...
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The impact of training and neurotrophins on functional recovery after spinal cord transection: cellular and molecular mechanisms contributing to motor improvement
PublicationBeneficial effects of locomotor training on the functional recovery after complete transection of the spinal cord indicate that in chronic spinal animals spontaneous recovery processes are enhanced and shaped by the training. The mechanisms of that use-dependent improvement are still not fully understood. This review tackles three aspects of this issue: (1) neurochemical attributes of functional improvement...
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RF Multi-Functional Input-Reflectionless Dispersive-Delay Structure With Sharp-Rejection Filtering Using Channelization Techniques
PublicationA class of RF multi-functional input-reflectionless dispersive-delay structure (DDS) with linear-type in-band groupdelay variation and sharp-rejection bandpass-filtering capability is reported. It exploits a two-branch-channelized/balanced-type circuit with similar low-order reflective DDS units inside its channels, which are connected through input/output 3-dB quadrature wideband couplers. The adopted DDS unit is based on a coupledresonator...
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Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
PublicationIterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using...
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Procedure based functional safety and information security management of industrial automation and control systems on example of the oil port installations
PublicationThe approach addresses selected technical and organization aspects of risk mitigation in the oil port installations with regard to functional safety and security requirements specified in standards IEC 61508, IEC 61511 and IEC 62443. The procedure for functional safety management includes the hazard identification, risk analysis and assessment, specification of overall safety requirements and definition of...
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Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory
PublicationWe present a comparison of methods for treating the electrostatic interactions of finite, isolated systems within periodic boundary conditions (PBCs), within density functional theory (DFT), with particular emphasis on linear-scaling (LS) DFT. Often, PBCs are not physically realistic but are an unavoidable consequence of the choice of basis set and the efficacy of using Fourier transforms to compute the Hartree potential. In such...
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Linear and branched polyester resins based on dimethyl-2,5-furandicarboxylate for coating applications
PublicationIn this study, novel bio-based hydroxyl-functional (co)polyesters from dimethyl-2, 5-furandicarboxylate (DMF), 2,3-butanediol, and a variety of comonomers viz. glycerol, pentaerythritol or trimethylolpropane are prepared using a solvent-free, bulk polycondensation technique. Extensive molecular and thermal characterization was performed to elucidate the properties of these materials. The materials showed suitable properties for solvent-borne...
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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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Cast polyurethanes obtained from reactive recovered polyol intermediates via crude glycerine decomposition process
PublicationIn this work, the possibility of applying intermediates from polyurethane waste recycling in polyurethane synthesis was presented. Polyurethanes were synthesised in a two-step method using a mixture of petrochemical polyol and glycerolysate, used as a reactive component, 4,4-diphenylmethane diisocyanate (MDI) and 1,4-buthanediol (BD). Glycerolysates were produced during decomposition of polyurethane elastomer by crude glycerine...
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Extracting functional groups of ALLINI to design derivatives of FDA‐approved drugs: Inhibition of HIV‐1 integrase
PublicationHIV‐1 integrase (IN) is crucial for integration of viral DNA into the host genome and a promising target in development of antiretroviral inhibitors. In this work, six new compounds were designed by linking the structures of two different class of HIV‐1 IN inhibitors (active site binders and allosteric IN inhibitors (ALLINIs)). Among newly designed compounds, INRAT10b was found most potent HIV‐1 IN inhibitor considering different...