Search
Filters
total: 203
Search results for: NEUTRAL SURFACE
-
The properties of reduced Bi-Ge-O glasses for thermoelectric devices
PublicationThe bismuth-germanate glasses have been investigated to examine their applicability for thermoelectric devices. In order to increase their electrical conductivity, the 25Bi2O3–75GeO2 glass samples have been reduced at 340-380°C for 10 hours in hydrogen. It has been shown that such heat treatment in H2 leads to the reduction of metal ions Bi3+ and Ge4+ into neutral atoms and the formation of metal grains both in an amorphous glass...
-
The Ellenbogen's "Matter as Software" Concept for Quantum Computer Implementation: III. Selection of X@C60 Molecular Building Blocks (MBBs) for Tip-Based Nanofabrication (TBN) of Trapped Neutral Atom Quantum Computing Devices
PublicationThe selection of guest atoms X of X@C60 MBBs for TBN of trapped neutral atom quantum computing devices is reported. Assuming the all-optical quantum computing as a final target stage, the two criteria are most important: the charge q accumulated on the C60 host must be as low as possible, and the atom X must have one or more available excited states within the band falling into the low energy window of neutral C60 molecule electronic...
-
The possibility of the application of a potentiometric sensor with all-solid-state electrodes for the quality control of different natural waters
PublicationThe quality of various natural waters was examined by a new potentiometric sensor with six all solid state electrodes containing an appropriate lipophilic compound in a polymer membrane. Physicochemical parameters such as conductivity and acidity of tested waters were also tested. All waters were neutral or slightly alkaline and contained different ions (e.g., Cl–) due to the place of their sampling (a coastal zone and a moraine...
-
Chromatographic behavior of a new hybrid type RP material containing silica bonded 1,3-alternate 25,27-bis-[cyanopropyloxy]-26,28-bis-[3-propyloxy]-calix[4]arene
PublicationA novel 1,3-alternate 25,27-bis-[cyanopropyloxy]-26,28-bis-[3-propyloxy]-calix[4]arene-bonded silica gel stationary phase (CalixPrCN) was prepared and it's structure was confirmed by ATR-FTIR spectroscopy and elemental analysis. The CalixPrCN phase was characterized in terms of their surface coverage, hydrophobic selectivity, aromatic selectivity, shape selectivity, hydrogen bonding capacity, residue metal content, and silanol...
-
Manganese(II) tri-tert-butoxysilanethiolate complexes with imidazole based coligands. A neutral complex with four independent ligands and MNOS2 core (M=Mn) related to the liver alcohol dehydrogenase catalytic center (M=Zn)
PublicationReakcja silanotiolanu manganu(II) z imidazolem oraz dwiema jego metylowymi pochodnymi prowadzi do uzyskania kompleksów heteroleptycznych o różnym typie. Gdy do syntez wykorzystano 2-metyloimidazol uzyskano związek zawierający w komórce elementarnej dwie różniące się od siebie cząsteczki, powiązane wiązaniami wodorowymi typu N-H…S. W jednej z tych molekuł centralny atom manganu jest skoordynowany z czterema ligandami: dwoma podstawnikami...
-
Mapping the Structural and Dynamic Determinants of pH-Sensitive Heparin Binding to Granulocyte Macrophage Colony Stimulating Factor
PublicationGranulocyte macrophage colony stimulating factor (GMCSF) is an immunomodulatory cytokine that is harnessed as a therapeutic. GMCSF is known to interact with other clinically important molecules, such as heparin, suggesting that endogenous and administered GMCSF has the potential to modulate orthogonal treatment outcomes. Thus, molecular level characterization of GMCSF and its interactions with biologically active compounds is critical...
-
New trifunctional acrylic water-based paint with self-cleaning, biocidal and magnetic properties
PublicationIn the present study, we report the synthesis and application of ZnFe2O4/SiO2-TiO2 nanocomposites with nonstoichiometric content of Fe to Zn used for the first time for the preparation of new generation trifunctional paints with self-cleaning, biocidal and magnetic properties. Currently, there are no compositions on the market for obtaining protective coatings in the form of paint, which simultaneously exhibit biocidal, magnetic...
-
How to Meet the Green Deal Objectives—Is It Possible to Obtain 100% RES at the Regional Level in the EU?
PublicationThe subject matter discussed in the article concerns the problem of the energy transformation of the European Union (EU) countries. In the case of the EU, the energy transformation has specific characteristics due to formal legal and institutional provisions. This means that the member states are obliged to implement the adopted Community Energy Strategy, which was defined under the European Green Deal. According to the EU policy,...
-
Development of novel optoelectronic sensory structures utilising colour centres in nanodiamonds and their interactions with analytes
PublicationThe goal of this dissertation was to develop and assess surface modifications of fluorescent nanodiamonds (NDs) for optical sensing. Three modification routes were tested, each aimed at a different application. Modification with poly-L-lysine (pLys) was verified for optical sensing of pH via an interrelationship between electrically negative (NV¯) and neutral (NV0) nitrogen-vacancy centres. Immobilisation of Ochratoxin A (OTA),...
-
Electrophoretic Deposition and Characterization of Chitosan/Eudragit E 100 Coatings on Titanium Substrate
PublicationCurrently, a significant problem is the production of coatings for titanium implants, which will be characterized by mechanical properties comparable to those of a human bone, high corrosion resistance, and low degradation rate in the body fluids. This paper aims to describe the properties of novel chitosan/Eudragit E 100 (chit/EE100) coatings deposited on titanium grade 2 substrate by the electrophoretic technique (EPD). The deposition...
-
Multi-pathway mechanism of polydopamine film formation at vertically aligned diamondised boron-doped carbon nanowalls
PublicationBoron-doped carbon nanowall (B:CNW) electrodes were used as a platform for studying the electropolymerisation of dopamine. Due to the unique properties of B:CNW, including the fast charge-transfer kinetics and high surface conductivity, a high degree of reversibility of redox reactions was achieved. Three separated redox peaks were observed on voltammograms and attributed to three fundamental reactions in the dopamine polymerisation...
-
H2O˙+ and OH+ reactivity versus furan: experimental low energy absolute cross sections for modeling radiation damage
PublicationRadiotherapy is one of the most widespread and efficient strategies to fight malignant tumors. Despite its broad application, the mechanisms of radiation-DNA interaction are still under investigation. Theoretical models to predict the effects of a particular delivered dose are still in their infancy due to the difficulty of simulating a real cell environment, as well as the inclusion of a large variety of secondary processes. This...
-
Proton transfer reactions for ionized water clusters
PublicationCalculations of formation energies of the ionized water clusters and energies of reactions between small (including less than eight water molecules) neutral and positively ionized water clusters are presented. Moreover, we discuss some reaction paths between neutral and positively charged dimers, trimers and tetramers and proton transfer reactions (PTR) between cyclic clusters and H3O+ ions which can appear in beam experiments...
-
ThreSpect a program for the determination of the Appearance Energies
Open Research DataDataset presents the “ThreSpect” computer program dedicated to simulating threshold energies of neutral and ionized products generated in the collisions of photons or charged particles with atoms and molecules.
-
The Reactivity of Phosphanylphosphinidene Complexes of Transition Metals Toward Terminal Dihaloalkanes
PublicationThe reactivities of phosphanylphosphinidene complexes [(DippN)2W(Cl)(η2-P−PtBu2)]− (1), [(pTol3P)2Pt(η2- P=PtBu2)] (2), and [(dppe)Pt(η2-P=PtBu2)] (3) toward dihaloalkanes and methyl iodide were investigated. The reactions of the anionic tungsten complex (1) with stochiometric Br(CH2)nBr (n = 3, 4, 6) led to the formation of neutral complexes with a tBu2PP(CH2)3Br ligand or neutral dinuclear complexes with unusual tetradentate...
-
Novel approach to interference analysis of glucose sensing materials coated with Nafion
PublicationA gold-based sensing platform, TiND | AuNP | Nafion, was prepared as an exemplary electrode material exhibiting a response to glucose in a neutral solution. The change of electrochemical properties after exposure to glucose and interference compounds such as vitamin C, glycine, urea, paracetamol and acetylsalicylic acid was tested.
-
Dissociative multi-photon ionization of isolated uracil and uracil-adenine complexes
PublicationRecent multi-photon ionization (MPI) experiments on uracil revealed a fragment ion at m/z 84 that was proposed as a potential marker for ring opening in the electronically excited neutral molecule. The present MPI measurements on deuterated uracil identify the fragment as C3H4N2O+ (uracil+ less CO), a plausible dissociative ionization product from the theoretically predicted open-ring isomer. Equivalent measurements on thymine...
-
Next Generation Digital
PublicationThe paper outlines the major objectives of the MENAID research project, eimed at novel architectures of digital documents. Such documents will enable reduction of information overflow and strain, a major threat to the growth of a digital society. They will be forward compatible, technology neutral and lightweight, allowing workers of network organizations to use personal devices of any type.
-
Charge dependence of fragmentation process induced by ion collisions with furan molecule
PublicationThe goal of this work is to describe the system evolution after ion-molecule interaction. We combine different quantum chemistry and statistical mechanics approaches in order to give extended description of the process. Herein we report on a recent study of the fragmentation mechanism of neutral, singly- and doubly-ionized furan molecule in the gas phase.
-
Syntheses, Structures and Reactivity of Terminal Phosphido Complexes of Iron(II) Supported by a β-Diketiminato Ligand
PublicationWe report the synthesis of the first series of terminal phosphido iron complexes supported by a β‐diketiminato ligand (Dippnacnac) and their catalytic activity in dehydrocoupling of secondary phosphines. Anionic and neutral mono‐ or diphosphido complexes were obtained from the reaction of [(Dippnacnac)FeCl2Li(dme)2] with the R2PLi (R = iPr, tBu, Cy, Ph) phosphides by tuning the stoichiometric ratio, polarity of the solvent, and...
-
The organophosphorus sulfenyl bromides as versatile reagents for cysteine derivatives functionalization by unsymmetrical disulfide bond formation
PublicationWe have developed a convenient method for the synthesis of L-cysteine unsymmetrical disulfides under mild conditions with good to excellent yields. Described method is based on the straightforward preparation of the organophosphorus sulfenyl bromide readily available from bis-(5,5-dimethyl-2-thiono-1,3,2-dioxaphosphorinanyl) disulfide. The unsymmetrical disulfides can be obtained for L-cysteine derivatives and thiols bearing neutral...
-
Proton affinities of simple organic compounds
PublicationThe Restricted Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets has been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for small neutral and protonated alkanes, alcohols, acetic acid, methyl and ethyl acetate, acetone, and acetaldehyde. Calculated values of proton affinities are compared with experimental data.
-
Emotion Recognition from Physiological Channels Using Graph Neural Network
PublicationIn recent years, a number of new research papers have emerged on the application of neural networks in affective computing. One of the newest trends observed is the utilization of graph neural networks (GNNs) to recognize emotions. The study presented in the paper follows this trend. Within the work, GraphSleepNet (a GNN for classifying the stages of sleep) was adjusted for emotion recognition and validated for this purpose. The...
-
Sentiment Analysis of Facebook Posts:the Uber case
PublicationThis article analyses the sentiment of opinions, i. e. its classification as phrases with a neutral, positive and negative emotional tone. Data used as a basis for the analysis were opinions expressed by Facebook users about Uber and collected in the period between July 2016 and July 2017. The primary objective of the study was to obtain information about the perceptions of Uber over thirteen consecutive months. The study confirms...
-
Estymacja napięcia niezrównoważenia w obwodzie pośredniczącym trójpoziomowego falownika NPC z wykorzystaniem obserwatora EKF
PublicationW artykule przedstawiono nowy algorytm estymacji napięcia niezrównoważenia w obwodzie pośredniczącym falownika 3L-NPC (ang. Three Level Neutral Diode-Clamped Converter) wykorzystujący rozszerzony filtr Kalmana. Algorytm może być wykorzystany do sterowania falownikiem bez czujnika napięcia w punkcie środkowym jak również może służyć do celów diagnostycznych czujnika polegających na porównaniu mierzonej wartości z estymowaną. W artykule...
-
The Role of Electron Transfer in the Fragmentation of Phenyl and Cyclohexyl Boronic Acids
PublicationIn this study, novel measurements of negative ion formation in neutral potassium-neutral boronic acid collisions are reported in electron transfer experiments. The fragmentation pattern of phenylboronic acid is comprehensively investigated for a wide range of collision energies, i.e., from 10 to 1000 eV in the laboratory frame, allowing some of the most relevant dissociation channels to be probed. These studies were performed in...
-
Changes in enzymatic activity of fish and slaughter animals meat after high pressure treatment at subzero temperatures
PublicationThe aim of this study was to determine changes in the activity of proteolytic enzymes and transglutaminase of fish and mammal meat after pressurization at subzero temperatures. The activity was measured at the optimal pHs determined for enzymes from particular types of tested meat. It was found that increasing the pressure in the range of 60–193 MPa, did not change significantly the activity of acidic proteases of cod flesh, while...
-
Estymacja napięcia niezrównoważenia w obwodzie pośredniczącym falownika trójpoziomowego NPC na podstawie analizy prądów wyjściowych
PublicationZaproponowano prostą i skuteczną metodę wyznaczania wartości napięcia niezrównoważenia w obwodzie pośredniczącym trójpoziomowego falownika NPC (ang. Neutral-Point-Clamped). Zastosowanie proponowanej metody nie wymaga dodatkowych czujników pomiarowych, a nakłady obliczeniowe na realizację algorytmu są niewielkie. Do wyznaczania napięcia niezrównoważenia wykorzystuje się informacje zawarte w mierzonych prądach wyjściowych falownika....
-
Assessment of the Current Potential of Hydropower for Water Damming in Poland in the Context of Energy Transformation
PublicationThe present paper indicates that hydropower, including small hydropower plants (SHPs), may play a very important role in Poland’s energy transformation in the near future. The development of SHPs may also increase water resources in the steppe Poland. Additionally, the aim of the present research is to conduct the PEST analysis of SHPs in Poland, taking into account the SHP potential. For the first time, maps showing the power...
-
Non-enzymatic flexible glucose sensing platform based on nanostructured TiO2–Au composite
PublicationAll over the world the number of people suffering from diabetes and related complications is drastically growing. Therefore, the need for accurate, reliable and stable sensor for monitoring of glucose in human body fluids is becoming highly desirable. In this work we show that material composed of gold layers deposited onto TiO2 nanotubes (NTs) formed onto the flexible Ti foil exhibits great response toward glucose oxidation and...
-
Virtual Space Vector Pulse Width Modulation Algorithm for Three-Level NPC Converters Based on the Final Element Shape Functions
PublicationThe paper puts forth a novel idea for the computation of Nearest Three Virtual Space Vector Pulse Width Modulation for the three level NPC converters. The computations are based on the concept of final element shape function widely used in the domain of finite element analysis. The proposed approach significantly frees the computations from the use of trigonometric functions, which simplifies the computations and permits easier...
-
Modulacja 3D-SVPWM z kompensacją napięcia niezrównoważenia i balansowaniem napięć DC dla czterogałęziowego falownika 3L-NPC
PublicationPrzedstawiono realizację algorytmu modulacji napięcia 3D-SVPWM (ang. 3-Dimensional Space Vector Pulse Width Modulation) z kompensacją napięcia niezrównoważenia dla trójpoziomowego czterogałęziowego falownika 3L-NPC (ang. 3-Level Neutral-Point-diode-Clamped Converter). Do wyznaczania współczynników wypełnień w modulacji szerokości impulsów zastosowano liniowe funkcje kształtu czworościennego elementu skończonego z węzłami, których...
-
Emotions in polish speech recordings
Open Research DataThe data set presents emotions recorded in sound files that are expressions of Polish speech. Statements were made by people aged 21-23, young voices of 5 men. Each person said the following words / nie – no, oddaj - give back, podaj – pass, stop - stop, tak - yes, trzymaj -hold / five times representing a specific emotion - one of three - anger (a),...
-
Modulacja 3D-SVPWM dla przekształtników wielopoziomowych czterogałęziowych na bazie funkcji kształtu
PublicationPrzedstawiono realizację algorytmu modulacji napięcia 3D-SVPWM (ang. 3-Dimensional Space Vector Pulse Width Modulation) dla trójpoziomowego czterogałęziowego przekształtnika 3L-NPC (ang. 3-Level Neutral-Point-diode-Clamped Converter). Do wyznaczania współczynników wypełnień w modulacji szerokości impulsów zastosowano liniowe funkcje kształtu czworościennego elementu skończonego. Proponowany algorytm modulacji nie jest ograniczony...
-
Modified SPWM Technique with Zero-Sequence Voltage Injection for a Five-Phase, Three-Level NPC Inverter
PublicationThis article presents a modified sinusoidal pulse-width modulation (SPWM) scheme for a five-phase, three-level neutral-point-clamped inverter. The modulation scheme deploys a modified min–max function to inject the zero-sequence components into the reference modulating signals; hence enabling the effective utilization of the DC-link voltage. Balanced split-input DC-link voltages were achieved through further incorporation of adjustable...
-
Anionic states of C6Cl6 probed in electron transfer experiments
PublicationThis is the first comprehensive investigation on the anionic species formed in collisions of fast neutral potassium (K) atoms with neutral hexachlorobenzene (C6Cl6) molecules in the laboratory frame range from 10 up to 100 eV. In such ion-pair formation experiments, we also report a novel K+ energy loss spectrum obtained in the forward scattering giving evidence of the most accessible electronic states. The vertical electron affinity...
-
Electron attachment to representative cations composing ionic liquids
PublicationUsing ab initio electronic structure methods with flexible atomic orbital basis sets, we investigated the electronic structure and stability of reduction products of selected representative cations (C+) constituting ionic liquids. We found that an electron attachment to such cations leads to the neutral radicals, whereas a subsequent attachment of another (i.e., excess) electron leads to adiabatically stable anions only in two...
-
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...
-
Controlling the europium oxidation state in diopside through flux concentration
PublicationThis paper explores the connection between the H3BO3 flux concentration and the co-existence of Eu2+ and Eu3+ dopants within CaMgSi2O6 crystals (diopside). The samples were synthesised using a solid-state synthesis method under varying atmospheric conditions, including oxidative (air), neutral (N2), and reductive (H2/N2 mixture) environments. Additionally, some materials underwent chemical modification by partially substituting...
-
Dissociative electron attachment and anion-induced dimerization in pyruvic acid
PublicationWe report partial cross sections for the dissociative electron attachment to pyruvic acid. A rich fragmentation dynamics is observed. Electronic structure calculations facilitate the identification of complex rearrangement reactions that occur during the dissociation. Furthermore, a number of fragment anions produced at electron energies close to 0 eV are observed, that cannot originate from single electron-molecule collisions....
-
On thio‐substituted N‐heterocyclic arsines
PublicationMetathesis of N-heterocyclic chloroarsines with sulfur-based nucleophiles furnished thio-substituted 1,3,2-diazarsolidines and 1,3,2-diazarsolenes. Crystallographic and NMR spectroscopic studies revealed that a thiocyanato-diazarsolene exhibits a salt-like structure composed of weakly interacting thiocyanate and arsenium ions, while the remaining products formed neutral molecules. The structural data indicate that the heterocyclic...
-
S’attaquer à la suprématie du masculin sur le féminin : le français inclusif dans les publications des universités françaises dans les réseaux sociaux
PublicationThis paper aims to examine the use of inclusive French in the Internet publications of Paris universities on their social media. Three higher education institutions were selected: Paris Dauphine-PSL University, Gustave Eiffel University, and Sorbonne Paris North University. The publications were obtained from Facebook, Instagram, and LinkedIn. Firstly, the groups of people to whom the use of inclusive French referred...
-
Process zone in the Single Cantilever Beam under transverse loading. - Part I: Theoretical analysis
PublicationSingle Cantilever Beam (SCB) specimen loaded with a transverse force parallel to the crack front is proposed for the analysis of crack propagation phenomena under mixed mode conditions. The stress redistribution in the adhesive layer in the vicinity of the crack front so as the beam deformation are estimated using a Timoshenko beam on elastic foundation model. This model emphasizes the Mode II contribution due to flexural beam...
-
Remote Estimation of Video-Based Vital Signs in Emotion Invocation Studies
PublicationAbstract— The goal of this study is to examine the influence of various imitated and video invoked emotions on the vital signs (respiratory and pulse rates). We also perform an analysis of the possibility to extract signals from sequences acquired with cost-effective cameras. The preliminary results show that the respiratory rate allows for better separation of some emotions than the pulse rate, yet this relation highly depends...
-
Stock Markets’ Reactions to the Announcement of the Hosts. An Event Study in the Analysis of Large Sporting Events in the Years 1976–2032
PublicationThis study attempts to estimate the impact of the announcements of hosts of large sporting events on domestic stock markets. The research problem is to establish a connection between the uniqueness of a sporting event and investors’ beliefs through stock price behavior. Using appropriate estimation windows, 13 different sporting events classified as large, including mega and major events, were tested. The obtained results show...
-
Phosphinoborenium cations stabilized by N-heterocyclic carbenes: synthesis, structure, and reactivity
PublicationPhosphinoborenium cations stabilized by N-heterocyclic carbenes (NHCs) were synthesized via the reaction of bromo(phosphino)boranes with NHCs. Their structures were investigated by heteronuclear magnetic resonance spectroscopy, X-ray diffraction, and density functional theory calculations. They possess a planar trigonal boron center directly bonded with the pyramidal phosphanyl group (PR2) and can be treated as cationic phosphinoboranes....
-
Two-body dissociation of isoxazole following double photoionization – an experimental PEPIPICO and theoretical DFT and MP2 study
PublicationThe dissociative double photoionization of isoxazole molecules has been investigated experimentally and theoretically. The experiment has been carried out in the 27.5–36 eV photon energy range using vacuum ultraviolet (VUV) synchrotron radiation excitation combined with ion time-of-flight (TOF) spectrometry and photoelectron–photoion–photoion coincidence (PEPIPICO) technique. Five wellresolved two-body dissociation channels have...
-
Potential energy curves and spectroscopic parameters of the diatomic silver anion and neutral silver dimer
Open Research DataThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
-
The spontaneous electron emission and rotational predissociation lifetimes of the diatomic silver anion
Open Research DataThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
-
High temperature corrosion resistance of porous hastelloy alloy
PublicationTo further understand the suitability of Ni-Cr-base alloy for solid oxide fuel cell (SOFC), a commercial Ni-Cr-Fe-Mo alloy, Hastelloy X was selected and evaluated for oxidation behaviour under high temperature conditions. HastelloyX was chosen due to its unusual resistance to oxidizing, reducing and neutral atmospheres. For long term stability of metal supported fuel cell, the corrosion resistance plays a vital role and must be...