Filters
total: 4994
displaying 1000 best results Help
Search results for: xrd molecular structures
-
On Fast Multi-objective Optimization of Antenna Structures Using Pareto Front Triangulation and Inverse Surrogates
PublicationDesign of contemporary antenna systems is a challenging endeavor, where conceptual developments and initial parametric studies, interleaved with topology evolution, are followed by a meticulous adjustment of the structure dimensions. The latter is necessary to boost the antenna performance as much as possible, and often requires handling several and often conflicting objectives, pertinent to both electrical and field properties...
-
Design-oriented modeling of antenna structures by means of two-level kriging with explicit dimensionality reduction
PublicationThe employment of full-wave electromagnetic (EM) analysis is a practical necessity in the design of contemporary antenna structures. This is because simpler models are generally not available or of limited accuracy. At the same time, EM-based design is computationally expensive. Consequently, the ways of accelerating tasks such as parametric optimization or uncertainty quantification have to be sought. A possible workaround that...
-
On Nature-Inspired Design Optimization of Antenna Structures Using Variable-Resolution EM Models
PublicationNumerical optimization has been ubiquitous in antenna design for over a decade or so. It is indispensable in handling of multiple geometry/material parameters, performance goals, and constraints. It is also challenging as it incurs significant CPU expenses, especially when the underlying computational model involves full-wave electromagnetic (EM) analysis. In most practical cases, the latter is imperative to ensure evaluation reliability....
-
A Novel Trust-Region-Based Algorithm with Flexible Jacobian Updates for Expedited Optimization of High-Frequency Structures
PublicationSimulation-driven design closure is mandatory in the design of contemporary high-frequency components. It aims at improving the selected performance figures through adjustment of the structure’s geometry (and/or material) parameters. The computational cost of this process when employing numerical optimization is often prohibitively high, which is a strong motivation for the development of more efficient methods. This is especially...
-
Molecular dynamics simulations reveal the balance of forces governing the formation of a guanine tetrad—a common structural unit of G-quadruplex DNA
PublicationG-quadruplexes (G4) are nucleic acid conformations of guanine-rich sequences, in which guanines are arranged in the square-planar G-tetrads, stacked on one another. G4 motifs form in vivo and are implicated in regulation of such processes as gene expression and chromosome maintenance. The structure and stability of various G4 topologies were determined experimentally; however, the driving forces for their formation are not fully...
-
BET specific surface area measurements of silica-coated bismuth oxide(Bi2O3) and gadolinium oxide (Gd2O3) structures
Open Research DataThe BET specific surface area was measured using an N2 adsorption/desorption isotherm (Micromeritics ASAP 2460, Norcross, GA, USA).
-
Syntheses, spectroscopic and structural properties of phenoxysilyl compounds: X-ray structures, FT-IR and DFT calculations
PublicationThe reaction of silicon disulfide with alkylphenols leads to tetraphenoxysilane, cyclodisilthiane and silanethiol. The products of the reaction of silicon disulfide with phenols are characterized by FT-IR, NMR, X-ray diffraction and DFT calculations. The intramolecular interactions in the compounds are mainly XH---π (X = C, S) whereas the intermolecular interactions are either very weak CH---π/CH---O contacts found in aryloxysilane...
-
Collagen Type II—Chitosan Interactions as Dependent on Hydroxylation and Acetylation Inferred from Molecular Dynamics Simulations
PublicationChitosan–collagen blends have been widely applied in tissue engineering, joints diseases treatment, and many other biomedical fields. Understanding the affinity between chitosan and collagen type II is particularly relevant in the context of mechanical properties modulation, which is closely associated with designing biomaterials suitable for cartilage and synovial fluid regeneration. However, many structural features influence...
-
Isothermal calorimetry data for cement pastes containing pristine Bi2O3/Gd2O3 and silica-coated Bi2O3/Gd2O3 structures
Open Research DataCsv file containing raw calorimetric data determined up to 168 h (Tam Air 3 8-channel isothermal calorimeter) of cement pastes containing Bi2O3+Gd2O3 amd silica-coated Bi2O3-Gd2O3 structures. Sample designation in the .csv file is in line with sample designation in the manuscript associated with dataset.
-
Palladium versus Platinum: The Metal in the Catalytic Center of a Molecular Photocatalyst Determines the Mechanism of the Hydrogen Production with Visible Light
PublicationTo develop highly efficient molecular photocatalysts for visible light-driven hydrogen production, a thorough understanding of the photophysical and chemical processes in the photocatalyst is of vital importance. In this context, in situ X-ray absorption spectroscopic (XAS) investigations show that the nature of the catalytically active metal center in a (N^N)MCl2 (M=Pd or Pt) coordination sphere has a significant impact on the...
-
The application of environmental issues in designing urban structures – a framework for comprehensive local planning policies
PublicationThe implementation of environmental issues in planning and designing urban structures is becoming a novel approach and a common practice consistent with the paradigm of sustainable development. Maintaining environmental quality in urban areas, managing natural resources and understanding the complexity of urban systems is becoming increasingly challenging. Therefore, it is important to develop strategies for the integration of...
-
RF Input-Quasi-Reflectionless Dispersive-Delay Structures Based on Complementary-Diplexer Circuits
PublicationA class of RF dispersive-delay structures (DDSs) with input-quasi-reflectionless behavior is reported. It is based on the exploitation of complementary-diplexer circuit networks, in which the out-of-band RF-input-power echoes reflected by the main bandpass-filter-(BPF)-type channel are dissipated by the resistively-terminated auxiliary bandstop-filter-(BSF)-type channel. Specifically, it is shown that the influence of the absorptive...
-
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...
-
The new diphosphanylphosphido complexes of tungsten(VI) and molybdenum(VI). Their synthesis, structures and properties
PublicationWe report on the reactivity of R2P–P(Li)–PR’2 (R = tBu, iPr, R’ = NEt2, iPr) towards diimido complexes [(dippN)2MCl2·dme] (M = Mo, W and dipp = 2,6-iPr2C6H3). A series of new complexes with diphosphanylphosphido ligands R2P–P–PR’2 were isolated. The solid-state structures of [(dippN)2M(Cl)(1,2-η-iPr2P–P– PiPr2)] (2Mo and 2W) and [(dippN)2M(Cl){1,2-η-tBu2P–P–P(NEt2)2}] (3Mo and 3W) were established by single-crystal X-ray diffraction...
-
Accelerated Parameter Tuning of Antenna Structures by Means of Response Features and Principal Directions
PublicationPopularity of numerical optimization has been steadily on the rise in the design of modern antenna systems. Resorting to mathematically rigorous parameter tuning methods is a matter of practical necessity as interactive techniques (e.g., parameter sweeping) are no longer adequate when handling several performance figures over multi-dimensional parameter spaces. The most common design scenarios involve local tuning since decent...
-
Molecular Characterisation of Uterine Endometrial Proteins during Early Stages of Pregnancy in Pigs by MALDI TOF/TOF
Publication -
Fast EM-driven size reduction of antenna structures by means of adjoint sensitivities and trust regions
PublicationIn this letter, a simple yet robust and computationally efficient optimization technique for explicit size reduction of antenna structures is presented. Our approach directly handles the antenna size as the main design objective, while ensuring satisfactory electrical performance by means of suitably defined penalty functions. For the sake of accuracy, the antenna structure is evaluated using high-fidelity EM simulation. In order...
-
Relationship between vortex structures and shear localization in 3D granular specimens based on combined DEM and Helmholtz-Hodge decomposition.
PublicationRelationship between vortex structures and shear localization in 3D granular specimens based on combined DEM and Helmholtz-Hodge decomposition. Granular Matter, doi:10.1007/s10035-018-0815-0, 2018.
-
Categories and General Algebraic Structures with Applications
Journals -
FATIGUE & FRACTURE OF ENGINEERING MATERIALS & STRUCTURES
Journals -
International Journal of Vehicle Structures and Systems
Journals -
JOURNAL OF INTELLIGENT MATERIAL SYSTEMS AND STRUCTURES
Journals -
Plasma Treatment as an Unconventional Molecular Magnet Engineering Method
Publication -
Molecular diagnosis in type I epithelial ovarian cancer
Publication -
Low-Molecular-Weight Aldehyde Inhibitors of Cathepsin G
Publication -
Role of electronic correlations in the transport characteristics of molecular junctions
Publication -
An efficient molecular docking using conformational space annealing
Publication -
Lipid-protein interactions in membranes: a molecular modelling study
Publication -
Reply to “Comment on ‘Molecular Origin of Anticooperativity in Hydrophobic Association'”
Publication -
Molecular factors involved in the development of diabetic foot syndrome.
Publication -
Shape resonance of the ethylene anion stabilized in a molecular trap
Publication -
Molecular dynamics simulations of ultraprecision machining of fcc monocrystals
PublicationArtykuł zawiera wyniki wielkoskalowych symulacji dynamiczno-molekularnych ultraprecyzyjnego skrawania monokryształów metali niedeformowalnym narzędziem. Zmiennymi parametrami symulacji były: szybkość i głębokość skrawania, temperatura, orientacja krystalograficzna skrawanego kryształu oraz kształt narzędzia.Analizie poddano zmiany strukturalne w obrabianym materiale.
-
Solar light driven degradation of norfloxacin using as-synthesized Bi 3+ and Fe 2+ co-doped ZnO with the addition of HSO 5 – : Toxicities and degradation pathways investigation
PublicationIn this study, solar light responsive Bi3+ and Fe2+ doped ZnO were synthesized and used for photocatalytic degradation of norfloxacin (NOR), an emerging water pollutant. Analysis with Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), transmission electron microscopy (TEM), high-resolution transmission electron microscopy (HRTEM), selected area electron...
-
Hydrothermal synthesis of vanadium ammonium compounds – the crucial role of the pressure
PublicationDue to the structural diversity and chemical activity, vanadium oxides and their derivatives are continuingly in the great interest of scientist. In a large family of vanadium compounds, one of the most interesting are ammonium vanadates (with the general formula (NH4)xVyOz). They have received much attention because of their promising application as cathode material in mono- and multivalent-ion batteries [1]. Hydrothermal synthesis...
-
From structure to luminescence investigation of oxyfluoride transparent glasses and glass-ceramics doped with Eu3+/Dy3+ ions
PublicationGlasses and glass-ceramics with nominal composition 73 TeO2– 4BaO– 3Bi2O3–18SrF2-2RE2O3 (where RE = Eu, Dy) have been synthesized by conventional melt-quenching technique and subsequent heat treatment at 370 °C for 24 h in air atmosphere. Various Eu3+ to Dy3+ molar ratio have been applied to investigate luminescence properties in both glass and glass-ceramic matrices. Especially, white light emission through simultaneous excitation...
-
Insight into (Electro)magnetic Interactions within Facet-Engineered BaFe12O19/TiO2 Magnetic Photocatalysts
PublicationA series of facet-engineered TiO2/BaFe12O19 composites were synthesized through hydrothermal growth of both phases and subsequent deposition of the different, faceted TiO2 nanoparticles onto BaFe12O19 microplates. The well-defined geometry of the composite and uniaxial magnetic anisotropy of the ferrite allowed alternate interfaces between both phases and fixed the orientation between the TiO2 crystal structure and the remanent...
-
Mono- and bimetallic (Pt/Cu) titanium(IV) oxide core–shell photocatalysts with UV/Vis light activity and magnetic separability
PublicationTitanium(IV) oxide is one of the most widely investigated photocatalysts. However, separation of nano-sized particulate titania might result in profitless technologies for commercial applications. Additionally, bare titania is almost inactive under the Vis range of solar spectrum due to its wide bandgap. Therefore, the present study aims to prepare novel coreinterlayer- shell TiO2 magnetic photocatalysts modified with metal nanoparticles...
-
Design and Preparation of Magnetically-Oriented Poly(styr-co-MMA)-3MPS Capped Fe(ZnO) Hybrid Microspheres for Ion Exchange Removal of Toxic Pollutants from Wastewater
PublicationIn this work, polymeric microspheres derived from polystyrene-co-methyl methacrylate embedded with magnetic ZnO nanoparticles (poly(styrene-co-MMA)-3MPS-Fe (ZnO)) were synthesized using the suspension polymerization method. The surfaces of polymeric Fe(ZnO) microspheres were improved by functionalization with amino and sulphonate groups. The physicochemical analysis indicated a large number of positively charged (anion exchange)...
-
Enhancement of photocatalytic-based processes by mono- and bimetallic (CuPd) rutile loaded nanoparticles for antibiotic resistance genes and facultative pathogenic bacteria removal
PublicationThe aim of the study was the strong reduction of facultative pathogenic bacteria (FPB), and clinically relevant antibiotic resistance genes (ARGs) from secondary effluent. To evaluate the ARGs removal efficiency comparative study of individual unit processes and combined AOPs has been performed. The present work investigated: i) removal of selected ARGs, namely blaTEM, ermB, qnrS, tetM, five FPB as well as 16S rDNA and the integrase...
-
X-ray diffraction (XRD) patterns of nickel(II) oxide (NiO) functionalized borophene and bulk boron
Open Research DataThese data include X-ray diffration (XRD) patterns of nickel(II) oxide (NiO) functionalized borophene before and after oxygen evolution reaction (OER), bulk boron (B), graphiic foil (GF) and nickel(II) oxide nanoparticles (NiO).
-
The XRD diffraction patterns of Ce0.9Gd0.1O2 prepared using soft template precipitation method - 50xCMC
Open Research DataThe dataset includes XRD patterns of Ce0.9Gd0.1O2-s nanopowder (nanoparticles) prepared using soft template precipitation method. CTAB was used as a micelle-based templating agent. The powders were precipitated from aqueous nitrate solution using NaOH solution and 50xCMC (critcal micelle concentration) of CTAB. Precipitates were heated up to 90oC,...
-
X-ray Diffraction (XRD) patterns of PC-X (porous carbon materials obtained at various temperatures)
Open Research DataThese data contain X-ray diffraction patterns (XRD) of PC-700 (porous carbon materials obtained at 700°C), PC-800 (porous carbon materials obtained at 800°C) and PC-900 (porous carbon materials obtained at 900°C).
-
Virulence, antifungal susceptibility and molecular mechanisms of echinocandin resistance among Candida isolates recovered from clinical specimens
PublicationFungi of the genus Candida belong to the natural microflora of healthy individuals. However, they can also be a cause of opportunistic infections especially among patients with an impaired immune system. The first line therapy of Candida infections is based on triazoles. However, in recent years there an increase of azole resistant Candida spp., in particular C. glabrata and C. krusei, has been observed. For this reason, echinocandin...
-
Study of the Effectiveness of Model Order Reduction Algorithms in the Finite Element Method Analysis of Multi-port Microwave Structures
PublicationThe purpose of this paper is to investigate the effectiveness of model order reduction algorithms in finite element method analysis of multi-port microwave structures. Consideration is given to state of the art algorithms, i.e. compact reduced-basis method (CRBM), second-order Arnoldi method for passive-order reduction (SAPOR), reduced-basis methods (RBM) and subspace-splitting moment-matching MOR (SSMM-MOR)
-
On Accelerated Metaheuristic-Based Electromagnetic-Driven Design Optimization of Antenna Structures Using Response Features
PublicationDevelopment of present-day antenna systems is an intricate and multi-step process requiring, among others, meticulous tuning of designable (mainly geometry) parameters. Concerning the latter, the most reliable approach is rigorous numerical optimization, which tends to be re-source-intensive in terms of computing due to involving full-wave electromagnetic (EM) simu-lations. The cost-related issues are particularly pronounced whenever...
-
Cellular and Molecular Bioengineering
Journals -
DIAGNOSTIC MOLECULAR PATHOLOGY
Journals -
MOLECULAR BRAIN RESEARCH
Journals -
AIMS Molecular Science
Journals -
Clinical and Molecular Hepatology
Journals