Search
displaying 1000 best results Help
Search results for: density
-
Surface area investigation of materials with transition layers of continuously changing electron density
Publication -
Affine continuous cellular automata solving the fixed-length density classification problem
Publication -
Noise spectral density computation based on finite element model of piezoceramic sensor
PublicationThe high sensitivity with wide bandwidth is required for sensor applications in non-destructive testing (NDT). The sensitivity of piezoceramic sensors demands to minimize their noise especially thermal noise, polarisation noise and low frequency 1/f noise,which are the main sources of voltage or current fluctuation in this sort of sensors. For simplicity, only the piezoceramic part of sensor was under study. the theoretical and...
-
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.
-
Crossover from charge density wave stabilized antiferromagnetism to superconductivity in Nd1−xLaxNiC2 compounds
PublicationThe path from the charge density wave antiferromagnet NdNiC2 to the noncentrosymmetric superconductor LaNiC2 is studied by gradual replacement of Nd by La ions. The evolution of physical properties is explored by structural, magnetic, transport, magnetoresistance, and specific heat measurements. With the substitution of La for Nd, the Peierls temperature is gradually suppressed, which falls within the BCS mean-field relation for...
-
ASSESSMENT OF VOLATILE ORGANIC COMPOUNDS EMISSIONS FROM RECYCLED LOW-DENSITY POLYETHYLENE STREAMS
PublicationThe recycling of plastics is currently one of the most significant industrial challenges. Due to the enormous amounts of plastic wastes generated by various industry branches, it is essential to look for the potential methods of their utilization. Nevertheless, it should not be forgotten that recycled plastics are not pure materials, and they still may show an unfavorable environmental impact. They may contain different contaminants...
-
The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study
PublicationWe report a linear-scaling density functional theory (DFT) study of the structure, wall-polarization absolute band-alignment and optical absorption of several, recently synthesized, open-ended imogolite (Imo) nanotubes (NTs), namely single-walled (SW) aluminosilicate (AlSi), SW aluminogermanate (AlGe), SW methylated aluminosilicate (AlSi-Me), and double-walled (DW) AlGe NTs. Simulations with three different semi-local and dispersion-corrected...
-
Novel Tools for Comprehensive Functional Analysis of LDLR (Low-Density Lipoprotein Receptor) Variants
PublicationFamilial hypercholesterolemia (FH) is an autosomal-dominant disorder caused mainly by substitutions in the low-density lipoprotein receptor (LDLR) gene, leading to an increased risk of premature cardiovascular diseases. Tremendous advances in sequencing techniques have resulted in the discovery of more than 3000 variants of the LDLR gene, but not all of them are clinically relevant. Therefore, functional studies of selected variants...
-
Optimizing acoustic field intesity algorithms using the sound ray surface density method.
PublicationW artykule przedstawiono zagadnienia optymalizacji algorytmów komputerowych obliczeń rozkładów natężeń pola akustycznego w akwenie w zależności od za- mierzonych warunków hydrologicznych pod kątem skrócenia czasu obliczń.
-
MicroscopicA75sNMR study of the effect of impurities on the first-order spin-density-wave transition inBaFe2As2
Publication -
Blood pressure and low-density lipoprotein-cholesterol lowering for prevention of strokes and cognitive decline
Publication -
An increased skin microvessel density is associated with neurovascular complications in type 1 diabetes mellitus
Publication -
Multiaxial fatigue life assessment in notched components based on the effective strain energy density
Publication -
Mechanical response of buried High-Density Polyethylene pipelines under normal fault motions
Publication -
Room temperature depinning of the charge-density waves in quasi-two-dimensional 1T-TaS2 devices
PublicationWe report on the depinning of nearly commensurate charge-density waves in 1T-TaS2 thin films at room temperature. A combination of the differential current–voltage measurements with the low-frequency noise spectroscopy provides unambiguous means for detecting the depinning threshold field in quasi-2D materials. The depinning process in 1T-TaS2 is not accompanied by an observable abrupt increase in electric current—in striking contrast...
-
A Quantitative Investigation of Dislocation Density in an Al Matrix Composite Produced by a Combination of Micro-/Macro-Rolling
PublicationAn aluminum matrix composite with dispersed carbon nanotubes (CNTs) was produced via flake powder metallurgy using a micro-rolling process and vacuum hot pressing (VHP), followed by conventional rolling using a macro-rolling process. The microstructure and mechanical properties of the produced composites were studied. In addition, a new quantitative model was introduced to study the dislocation density based on the microstructural...
-
On the use of the cumulative strain energy density for fatigue life assessment in advanced high-strength steels
PublicationIn this paper, the applicability of the cumulative strain energy density is explored as a fatigue indicator parameter for advanced high-strength steels subjected to strain-controlled conditions. Firstly, the cyclic stress-strain responses of nine steels, selected from three multiphase families, encompassing different elemental compositions and different heat treatment routes, were studied. Then, the predictive capabilities of the...
-
Evolution of charge density wave order in continuous solid solutions Lu(Ni1-xCox)C2
PublicationPseudo-ternary solid solutions, Lu(Ni1-xCox)C2 (0 ≤ x ≤ 1), were studied by means of powder X-ray diffraction, differential thermal analysis as well as electrical resistivity and heat capacity measurements. The crystal structure of the Lu(Ni1-xCox)C2 series, as investigated by means of X-ray powder diffraction, is of structure type CeNiC2, space group Amm2, Pearson symbol oS8. The structural analysis reveals a non-monotonous evolution,...
-
Analysis of Residual Stresses and Dislocation Density of AA6082 Butt Welds Produced by Friction Sir Welding
PublicationThe Friction Stir Welding (FSW) method was employed to join AA6082 sheets. The welds were produced with different tool traverse speed (200 and 250 mm/min), rotational speed (1000 and 1250 RPM) and tool tilt angle (0 and 2 deg). Based on the analysis of XRD patterns, the total precipitation volume fractions in the nugget zones and the base material were calculated. The FSW process resulted in a reduction in the fraction of precipitates...
-
Excited state properties of a series of molecular photocatalysts investigated by time dependent density functional theory.
PublicationTime dependent density functional theory calculations are applied on a series of molecular photocatalysts of the type [(tbbpy)2M1(tpphz)M2X2]2+ (M1 = Ru, Os; M2 = Pd, Pt; X = Cl, I) in order to provide information concerning the photochemistry occurring upon excitation of the compounds in the visible region. To this aim, the energies, oscillator strengths and orbital characters of the singlet and triplet excited states are investigated....
-
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...
-
High-density Polyethylene - Expanded Perlite Composites: Structural Oriented Analysis of Mechanical and Thermomechanical Properties
PublicationAs part of this work, research was carried out on the effect of the addition of expanded perlite (PR) on the mechanical and thermomechanical properties of high-density polyethylene (PE) composites. Composites containing from 1 to 10 wt% of the inorganic filler were produced. Polyethylene-based composites manufactured by twin-screw extrusion and formed in the compression molding process were subjected to mechanical, thermomechanical,...
-
Deformation of an elastic second gradient spherical body under equatorial line density of dead forces
PublicationWe consider deformations of an elastic body having initially a spherical shape. Assumed deformation energy depends on the first and second gradient of displacements. We apply an equatorial line density of dead loads, that are forces per unit line length directed in radial direction and applied along the equator of the sphere. We restrict ourselves our analysis to the case of linearized second strain gradient isotropic elasticity...
-
Comparison density of maximal energy for mixing process using the same agitator in rotational and reciprocating movements
Publication -
Adsorption of a metalorganic complex at a metal surface: A density functional theory study vs. model description
Publication -
High-density polyethylene/EPDM rubber blend composites of boron compounds for neutron shielding application
PublicationNovel materials with neutron shielding property were fabricated by incorporating boron compounds into highdensity polyethylene (HDPE)/Ethylene propylene diene monomer rubber (EPDM) blends. A detailed investigation on the morphological, thermal, mechanical, and neutron attenuation properties of suitable proportion of HDPE/EPDM blend with boric acid (BA), boron carbide (BC), and nano boron carbide (NBC) were performed. Morphology...
-
Evaluation of time and space distribution of magnetic flux density in a steel plate magnetized by a C-core
PublicationBadano wpływ częstości magnesowania płyty stalowej na rozkład przestrzenny indukcji magnetycznej wewnątrz tej płyty. Rozkład ten oceniano na podstawie pomiaru natężenia emisji magnetoakustycznej a także rozkładu na powierzchni płyty natężenia efektu Barkhausena. Wyniki dyskutowane są ilościowo i porównane z wynikami modelowania metodą elementów skończonych, w której uwzględniono efekt powstawania prądów wirowych.
-
Density functional approaches to the many-body problem
e-Learning Courses -
The differential impact of a density of Polish pine wood on cutting forces with its origin region taken into consideration
PublicationIn the article the dependence of cutting forces in a function the density of wood with regard to the wood origin are presented. Samples used in experiment were with Scotch pine (Pinus sylvestris L.) originating from four provenances in Poland (Figure 1). Wood density was measured by two methods: stereometric method (global density) and radiometric method (local density). Stereometric method consists in measurements the volume...
-
The Effect of Wood Provenance and Density on Cutting Forces While Sawing Scots Pine (Pinus sylvestris L.)
PublicationSeveral properties of wood including the cutting power requirements can be correlated to wood density. Therefore, according to the literature, the cutting power requirements (and/or cutting forces) could be computed as a function of the wood specific gravity. This research shows that such an approach, based solely on specific gravity, may be considered a rather rough and imperfect estimate of cutting power. Samples of Scots pine...
-
Modeling and optimization of chemical-treated torrefaction of wheat straw to improve energy density by response surface methodology
PublicationToday, torrefaction is important technique for extending the potential of biomass for improvement of energy density. The independent variables investigated for torrefaction study were temperature, retention time, acid concentration, and particle size. The experiment was designed by central composite design (CCD) method using design expert (version 11). The three dependent variables were higher heating value (HHV), energy enhancement...
-
Charge density wave, enhanced mobility, and large nonsaturating magnetoresistance across the magnetic states of HoNiC2 and ErNiC2
PublicationWe report on magnetotransport and thermoelectric properties of two ternary carbides HoNiC2 and ErNiC2 hosting both charge density wave and long-range magnetic order. In the charge density wave state, both compounds show relatively large magnetoresistance MR ≈ 150% in HoNiC2 and ≈ 70%in ErNiC2 at a magnetic field of 9 T and temperature as low as 2 K. This positive field-linear magnetoresistance shows no signatures of saturation....
-
Determinants of the surface quality, density and dimensional correctness in selective laser melting of the Ti-13Zr-13Nb alloy
PublicationSelective laser melting is widely used for custom-designed elements. Successful manufacturing depends on laser treatment parameters and material features. This research aimed to determine the effects of laser power, scan time and hatch distance on surface quality, relative density and dimensional precision for cuboids made of the Ti-13Zr-13Nb alloy. The influence of energy density, energy flux and pre-heating was seen to be decisive...
-
Detailed investigation of the phase transition inKxP4W8O32and experimental arguments for a charge density wave due to hidden nesting
PublicationDetailed structural and magnetotransport properties of monophosphate tungsten bronze Kx(PO2)4(WO3)8 single crystals are reported. Both galvanomagnetic and thermal properties are shown to be consistent with a charge density wave electronic transition due to hidden nesting of the quasi-1D portion of the Fermi surface. We also observe the enhancement of electronic anisotropy due to reconstruction of the Fermi surface at the Peierls...
-
The changes of crosslink density of polyurethanes synthesised with using recycled component. Chemical structure and mechanical properties investigations.
PublicationThis paper aims at the utilisation of glycerolysate (Gly) obtained in polyurethane recycling process by means of crude glycerine, which has in its structure hydroxyl end groups that allow for further processing. Polyurethanes (PUs) were synthesised using prepolymer method with the mixture of neat polyol and glycerolysate, in different ratios, with 4,4-diphenylmethane diisocyanate (MDI). The prepolymer was subsequently extended...
-
MSIS sonar image segmentation method based on underwater viewshed analysis and high-density seabed model
PublicationHigh resolution images of Mechanically Scanned Imaging Sonars can bring detailed representation of underwater area if favorable conditions for acoustic signal to propagate are provided. However to properly asses underwater situation based solely on such data can be challenging for less than proficient interpreter. In this paper we propose a method to enhance interpretative potential of MSIS image by dividing it in to subareas depending...
-
Ground lemon and stevia leaves as renewable functional fillers with antioxidant activity for high-density polyethylene composites
PublicationThe development of new sustainable material solutions in the processing of thermoplastic polymers concerns both the application of biopolymers and the use of valorized plant derivatives as fillers and modifiers of petrochemical polymers. Herein, the possibility of using unprocessed raw parts of two commonly used in the food industry leaves, i.e., lemon (LL) and stevia (ST), as active and functional fillers for high-density polyethylene...
-
Effect of Electron Beam Power Density on the Structure of Titanium Under Non-Vacuum Electron-Beam Treatment
Publication -
Microscopic 75^As NMR study of the effect of impurities on the first-order spin-density-wave transition in BaFe2As2
PublicationOpisane są wyniki badań NMR na 75^As w monokryształach i próbkach polikrystalicznych BaFe2As2. Zanieczyszczenia cyną wpływają na niskoenergetyczne fluktuacje spinowe i obniżają temperaturę krytyczną ze 138K do 85K.
-
Compressive strength and density of cement pastes containing iron oxide (Fe3O4) nanoparticles (nanomagnetite)
Open Research Data*.ODS - open-data source spreadsheet - Dataset presenting:
-
Monoterpenes emissions from different samples of wood-based materials – laminated chipboards and medium-density fiberboards (MDF)
PublicationThe paper presents the results of studies on emission rates of monoterpenes, carried out with the use of a new type of device - Markes’ Micro-Chamber/Thermal Extractor™ (μ-CTE250). Subject of studies were different types of wood-based materials such as: laminated chipboards and medium-density fiberboards (MDF). Based on the results obtained one can conclude that the laminated chipboards may affect the indoor air quality in much...
-
A dual-control strategy based on electrode material and electrolyte optimization to construct an asymmetric supercapacitor with high energy density
PublicationMetal-organic frames (MOFs) are regarded as excellent candidates for supercapacitors that have attracted much attention because of their diversity, adjustability and porosity. However, both poor structural stability in aqueous alkaline electrolytes and the low electrical conductivity of MOF materials constrain their practical implementation in supercapacitors. In this study, bimetallic CoNi-MOF were synthesized to enhance the electrical...
-
Use of response surface methodology in characterization of properties of recycled high density polyethylene/ground tire rubber compositions
PublicationSearching for newways to utilize rubber and polymerwaste has been the focus of many studies conducted by research centers and companies worldwide. In this study, the influence of extrusion conditions on the properties of thermoplastic compositions containing post-production recycled high density polyethylene (PE-HD) and ground tire rubber (GTR) at 50:50 mass ratiowas examined. Response Surface Methodology (RSM) was used to determine...
-
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...
-
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...
-
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....
-
Two-electron entanglement in a two-dimensional isotropic harmonic trap: Radial correlation effects in the low density limit
Publication -
Density Functional Theory Studies on Ir Spectra of the Triphenylene Derivatives. A Scaled Quantum Mechanical Force Field Approach
Publication -
Large-Scale and Low-Cost Motivation of Nitrogen-Doped Commercial Activated Carbon for High-Energy-Density Supercapacitor
Publication -
Thermal performance of building envelopes with structural layers of the same density: Lightweight aggregate concrete versus foamed concrete
Publication