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Search results for: ION-MOLECULE COLLISIONS
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Symmetrical and unsymmetrical diphosphanes with diversified alkyl, aryl and amino substituents
PublicationWe present the comprehensive study of diphosphanes with diversified substituents regarding their syntheses, structures, and properties. To this end, we have synthesized a series of novel unsymmetrical alkyl, aryl and amino-substituted diphosphanes of the general formula R1R2P-PR3R4 (where R1, R2, R3, R4 = tBu, Ph, Et2N or iPr2N) via salt metathesis reactionof halophosphanes with metal phosphides in high yield. We vastly expanded...
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Thermal behaviour of NH4VO3 microcasketoids
Open Research DataThe DataSet contains the results of the thermal behavior of the ammonium metavanadate microcasketoids under argon and nitrogen atmosphere. Thermogravimetric analysis (TG) was carried out under argon or nitrogen atmosphere from 40C to 560C (with a heating rate of 10 C/min) using Netzsch STA 449 F1. The thermal behavior was also studied with mass spectrum...
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Thermal behaviour of NH4VO3 nanoflowers
Open Research DataThe DataSet contains the results of the thermal behavior of the ammonium metavanadate nanoflowers under argon and nitrogen atmosphere. Thermogravimetric analysis (TG) was carried out under argon or nitrogen atmosphere from 40C to 560C (with a heating rate of 10 C/min) using Netzsch STA 449 F1. The thermal behavior was also studied with mass spectrum...
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Thermal behaviour of NH4VO3 elongated microcrystals
Open Research DataThe DataSet contains the results of the thermal behavior of the ammonium metavanadate elongated microcrystals under argon and nitrogen atmosphere. Thermogravimetric analysis (TG) was carried out under argon or nitrogen atmosphere from 40C to 560C (with a heating rate of 10 C/min) using Netzsch STA 449 F1. The thermal behavior was also studied with mass...
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Thermal behaviour of commercial avaible NH4VO3
Open Research DataThe DataSet contains the results of the thermal behavior of the commercially available ammonium metavanadate (CAS 7803-55-6) under argon and nitrogen atmosphere. Thermogravimetric analysis (TG) was carried out under argon or nitrogen atmosphere from 40C to 560C (with a heating rate of 10 C/min) using Netzsch STA 449 F1. The thermal behavior was also...
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Thermal behaviour of NH4VO3 microflowers
Open Research DataThe DataSet contains the results of the thermal behavior of the ammonium metavanadate microflowers under argon and nitrogen atmosphere. Thermogravimetric analysis (TG) was carried out under argon or nitrogen atmosphere from 40C to 560C (with a heating rate of 10 C/min) using Netzsch STA 449 F1. The thermal behavior was also studied with mass spectrum...
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Thermal behaviour of ammonium vanadate nanocrystals
Open Research DataThe DataSet contains the thermal behavior of the ammonium vanadate nanostructures obtained by the hydrothermal method with different conditions. Thermogravimetric analysis (TG) was carried out under an argon atmosphere from 40C to 560C (with a heating rate of 10 C/min) using Netzsch STA 449 F1. The thermal behavior was also studied with mass spectrum...
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Application of nonmetallic frustrated cations in the activation of small molecules
PublicationThe concept of nonmetallic frustrated cations has been used in small molecule activation. The in situ generated ambiphilic phosphinoborinium cation activated phenyl isocyanate, diisopropylcarbodiimide, and acetonitrile under very mild conditions without any catalyst, yielding single-, double-, or mixed-activation products. Furthermore, the mechanisms of the reactions of the phosphinoborinium cation with small molecules were elucidated...
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Bromidotetrakis(2-ethyl-1H-imidazole-KN3)copper(II) bromide
PublicationThe CuII ion in the title complex, [CuBr(C5H8N2)4]Br, is coordinated in a square-pyramidal geometry by four N atoms of imidazole ligands and one bromide anion in the apical position. In the crystal, the ions are linked by a 3-D network of N-H---Br and CH---Br hydrogen bonds.
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Determination of Peak Impact Force for Buildings Exposed to Structural Pounding during Earthquakes
PublicationStructural pounding between adjacent, insufficiently separated buildings, or bridge segments, has been repeatedly observed during seismic excitations. Such earthquake-induced collisions may cause severe structural damage or even lead to the collapse of colliding structures. The aim of the present paper was to show the results of the study focused on determination of peak impact forces during collisions between buildings exposed...
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ELECTRON-IMPACT IONIZATION CROSS SECTIONS CALCULATIONS FOR PURINE AND PYRIMIDINE MOLECULES
PublicationCross sections for electron-impact ionization of purine and pyrimidine molecules have been calculated using binary-encounter-Bethe method for electron energies ranging from the ionization threshold up to 5 keV. Ionization cross section for purine molecules is 1.4 times higher than for pyrimidine molecules. Acceptable agreement between experimental and theoretical ionization data for pyrimidine molecule has been found.
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Comparison of classical and modern approach of determination of highly polar compounds by High Performance Liquid Chromatography coupled with Tandem Mass Spectrometry
PublicationAbstract: Sugars and sugar alcohols are known as highly polar compounds. Four analytes were taken into consideration for comparison of classical and modern approach of separation of highly polar substances. Mannitol was chosen as an example of simple sugar alcohol, sucrose and lactulose as examples of disaccharides and structural isomers, raffinose as an example of complex trisaccharide. Raffinose was also used as internal standard...
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Przegląd rodzajów chiralnych faz stacjonarnych oraz możliwości ich zastosowań w chromatografii cieczowej
PublicationChromatograficzne rozdzielanie związków optycznie czynnych ma ogromne znaczenie nie tylko w przemyśle farmaceutycznym, ale i agrochemicznym, a także w badaniach naukowych różnego rodzaju. W niniejszym opracowaniu scharakteryzowano komercyjnie dostępne chiralne fazy stacjonarne na bazie, cyklodekstryn, polisacharydów, makrocyklicznych antybiotyków, eterów koronowych, a także fazy proteinowe, ligandowymienne, jonowymienne oraz fazy...
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Validation of atmospheric aerosols parallel sampling in a multifold device
PublicationIn this work, particulate matter was collected using an active sampling system consisting of a PM10 (<10 μm) inlet coupled to a multifold device containing six channels, connected to a vacuum pump. Each channel was equipped with a filter holder fitted with adequately chosen filters. The system was fixed on a metallic structure, which was placed on the roof of the laboratory building, at the Faculty of Sciences, in Lisbon. Sampling...
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Simultaneous determination of Na+, K+, Ca2+, Mg2+ and Cl- in unstimulated and stimulated human saliva using all solid state multisensor platform
PublicationHuman saliva is one of the body fluids which collection method is relatively simple and non-invasive. The article is dedicated to assess concentration (activity) of Na+, K+, Ca2+, Mg2+ and Cl- in fresh, unstimulated or stimulated human saliva samples using single solid contact ion-selective electrodes with conventional reference electrode and self-made multisensor platform (MP) equipped with ion-selective membranes for Na+, K+,...
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A miniaturized solid-contact potentiometric multisensor platform for determination of ionic profiles in human saliva
PublicationThis paper describes a miniaturized multisensor platform (MP-ISES) consisting of electrodes: a reference one (RE) and ion-selective electrodes (ISEs) for monitoring Na+, K+, Ca2+, Mg2+, Cl−, and SCN− ions and pH in human saliva. Gold electrode surface was modified by deposition of two layers: electrosynthesized PEDOT:PSS forming an intermediate layer, and ion-selective membrane. The developed ISEs were characterized by a wide linear...
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Vacuum ultraviolet photoionization and ionic fragmentation of the isoxazole molecules
PublicationThe photofragmentation of the isoxazole molecules producing ionized atomic and molecular fragments was investigated in the photon energy range of 9e32 eV, using synchrotron radiation excitation combined with ion time-of-flight spectrometry. Twenty-one well resolved cations were identified in the mass spectra of the isoxazole, and their appearance energies were determined. The yield curves of these cations were obtained in the photon...
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The electronic structure of p-xylylene and its reactivity with vinyl molecules
PublicationThe electronic states of p-xylylene molecule were described at the multi-configurational CASSCF/MRMP2 level of theory. The closed-shell singlet state representing the quinoidal p-xylylene molecule was pre-dicted to be the ground electronic state whereas the triplet (benzoidal) and the singlet open-shell states were found to be much higher in energy (by 159 and 423 kJ/mol, respectively, as found at the CASSCF(8,8)/6-31+G(d) level)....
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Deep Eutectic Solvents or Eutectic Mixtures? Characterization of Tetrabutylammonium Bromide and Nonanoic Acid Mixtures
PublicationDeep eutectic solvents have quickly attracted the attention of researchers because they better meet the requirements of green chemistry and thus have the potential to replace conventional hazardous organic solvents in some areas. To better understand the nature of these mixtures, as well as expand the possibilities of their use in different industries, a detailed examination of their physical properties, such as density, viscosity,...
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Electron-impact dissociation of molecular hydrogen: benchmark cross sections
PublicationWe present a joint experimental and theoretical investigation of a fundamental process in atomic and molecular physics: electron impact excitation of molecular hydrogen’s (H2) most dominant transition (X1Σg+ → b3Σu+). Excitation of this state is by far the main channel that causes the dissociation of H2 into H + H atoms at low energies. The Convergent Close-Coupling (CCC) calculations predicted significant, more than factor of...
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GRAPHENE IN GAS CHEMIRESISTORS
PublicationGraphene has a range of unique physical properties which could be exploited in gas sensing. Every atom of graphene may be considered as a surface atom, able to interact even with single molecule of the target gas or vapour species resulting in the ultrasensitive sensor response. In this paper the potential of graphene as a nanomaterial for fabricating chemiresistors was described. Recent development in graphene sensors was considered...
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DYNAMICOL Ultrafast Charge Transfer in ion atom collision investigated by Molecular Quantum Dynamics Methods
ProjectsProject realized in Faculty of Applied Physics and Mathematics according to PERG08-GA-2010-277201 agreement from 2011-02-22
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Intramolecular transformation of an antifungal antibiotic nystatin A1 into its isomer, iso-nystatin A1 - structural and molecular modeling studies
PublicationNystatin A1, a polyene macrolide antifungal antibiotic, in a slightly basic or acidic solution undergoes an intramolecular transformation, yielding a structural isomer, the translactonization product, iso-nystatin A1 with lactone ring diminished by two carbon atoms. Structural evidence is provided by advanced NMR and Mass Spectrometry (MS) studies. Molecular dynamics simulations and quantum mechanics calculations gave the insight...
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Optimizing the computation of a parallel 3D finite difference algorithm for graphics processing units
PublicationThis paper explores the possibilities of using a graphics processing unit for complex 3D finite difference computation via MUSTA‐FORCE and WENO algorithms. We propose a novel algorithm based on the new properties of CUDA surface memory optimized for 2D spatial locality and compare it with 3D stencil computations carried out via shared memory, which is currently considered to be the best approach. A case study was performed for...
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Seismic Pounding Between Bridge Segments: A State-of-the-Art Review
PublicationEarthquake-induced structural pounding in bridge structures has been observed in several previous seismic events. Collisions occur at the expansion joints provided between adjacent decks or between the deck and abutment. Pounding between the structural elements may lead to severe damages and even to the unseating of the bridge in certain cases. Several investigations have been performed to study pounding in bridges under uniform...
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Solvation of ionic liquids based on N-alkyl-N-methylmorpholinium cations in N,N-dimethylformamide and dimethyl sulfoxide – A volumetric and acoustic study
PublicationApparent molar volumes and molar isentropic compressibilities for N-ethyl-N-methylmorpholinium and N-decyl-N-methylmorpholinium tetrafluoroborates in N,N-dimethylformamide (DMF) and dimethyl sulfoxide (DMSO) have been determined from density and speed of sound measurements over the temperature range T = (298.15, 303.15, 308.15, 313.15, 318.15 and 328.15) K at experimental pressure p = 0.1 MPa. This data has been used to calculate...
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Study of Metrological Properties of Voltammetric Electrodes in the Time Domain
PublicationMetrological properties of voltammetric electrodes, in the situation where on their surface an electrochemical reaction of oxidizing/reduction takes place, were analyzed in this chapter. The properties of electrodes on which a reaction controlled by ion transport process takes place were taken into consideration. Also, it was analyzed how the electrode’s shape and the voltage polarizing the electrode influence this electrode’s...
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Calix[4]arenes appended with thioamide moieties as powerful tool for heavy metals recognition
PublicationSelectivity of new thioamide derivatives was assessed using those ligands as sensor materials in ion-selective membrane electrodes and tested towards Pb2+ - selectivity. The influence of the nature of the thioamide function (linear, branched or cyclic substituents) on their ionophoric properties was investigated. Electrodes based on cyclic thioamide moieties are promising analytical tools for monitoring Pb2+ concentration in natural...
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Study on polymer elements for mitigation of earthquake-induced pounding between buildings in complex arrangements
PublicationPounding between neighbouring buildings during earthquakes has been identified as one of the reasons for substantial damage or even total collapse of colliding structures, so it has been the subject of numerous studies in the recent years. A major reason leading to interactions between adjacent, insufficiently separated structures results from the differences in their dynamic properties. The problem is much more complicated for...
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A Simple Neural Network for Collision Detection of Collaborative Robots
PublicationDue to the epidemic threat, more and more companies decide to automate their production lines. Given the lack of adequate security or space, in most cases, such companies cannot use classic production robots. The solution to this problem is the use of collaborative robots (cobots). However, the required equipment (force sensors) or alternative methods of detecting a threat to humans are usually quite expensive. The article presents...
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Alternative method for the synthesis of imidazo[5,1-f][1,2,4]triazin-4(3H)-one—a substrate for the preparation of phosphodiesterase (5) inhibitors
PublicationImidazo[5,1-f][1,2,4]triazin-4(3H)-ones, as isosteres of purine, are of interest for pharmaceutical research as potential substrates for the synthesis of cGMP-PDE5 inhibitors. We present a novel, alternative method for the synthesis of imidazotriazinones, that differs from the previously reported ones with respect to the method of construction of the triazinone ring in the molecule. The key step in our approach is condensation...
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TIME-OF-FLIGHT DIFFERENTIAL ELECTRON SCATTERING FROM MOLECULAR TARGETS: BENCHMARK CROSS SECTIONS
PublicationWe report time-of-flight differential cross section (DCS) measurements for the electron impact excitation transition in H2. In this work, agreement between available theory and experiment is excellent overall, and marks a transition in electron molecule scattering where differential scattering of excitation is found to be in such precise agreement. We also prove that the newly built apparatus can be used for accurate measurement...
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A Cu/Zn heterometallic complex with solvent-binding cavity, catalytic activity for the oxidation of 1-phenylethanol and unusual magnetic properties
PublicationMononuclear and polymeric complexes of zinc(II) and copper(II) have been synthesized using two isomers of the hemi-salen ligand with a different mutual orientation of donor atoms. The heterometallic Cu/Zn metallocycle features a catalytic niche filled with the molecule of water and molecules of methanol. This unusual compound exhibits both pronounced catalytic activity in the reaction of oxidation of a secondary alcohol to ketone...
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O-substituted tetrahydroxamate derivatives of p-tert-butylcalix[4]arene as receptors for transition and heavy metal cations
PublicationTetrasubstituted O-hydroxamate derivatives of p-tert-butylcalix[4]arene were applied as active materials in ion-selective membrane electrodes and were tested towards Pb-selectivity. The electrodes gave near-Nernstian characteristics for Pb2+ cations. The selectivity coefficients were determined. The influence of plasticizer on the electrode behaviour was studied. The dependence of the chemical structure on selectivity coefficients...
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Examining Impact of Speed Recommendation Algorithm Operating in Autonomous Road Signs on Minimum Distance between Vehicles
PublicationAn approach to a new kind of recommendation system design that suggests safe speed on the road is presented. Real data obtained on roads were used for the simulations. As part of a project related to autonomous road sign development, a number of measurements were carried out on both local roads and expressways. A speed recommendation model was created based on gathered traffic data employing the traffic simulator. Depending on...
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pH-Responsive Drug Delivery Nanoplatforms as Smart Carriers of Unsymmetrical Bisacridines for Targeted Cancer Therapy
PublicationSelective therapy and controlled drug release at an intracellular level remain key challenges for effective cancer treatment. Here, we employed folic acid (FA) as a self-navigating molecule in nanoconjugates containing quantum dots (QDs) and β-cyclodextrin (β-CD) for the delivery of antitumor unsymmetrical bisacridine compound (C-2028) to lung and prostate cancers as well as normal cells. The bisacridine derivative can form the...
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Preparation and characterisation of solution-cast Nafion membrane
PublicationNafion is a commercial name for a perfluorosulfonic polymer, which has been developed in 1962 by Dupont de Nemours. This polymer consists of a polytetrafluoroethylene backbone and regular spaced long perfluorovinyl ether pendant side chains terminated by a sulfonate ionic group. These sulfonate groups are responsible for cation-exchange properties of Nafion. Thanks to the ion-exchange properties, water permeability, good chemical,...
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Potentiometric Oxygen Sensor with Solid State Reference Electrode
PublicationThe concentration or the partial pressure of oxygen in an environment can be determined using different measuring principles. For high temperature measurements of oxygen, ceramic-based sensors are the most practical. They are simple in construction, exploration and maintenance. A typical oxygen potentiometric sensor consists of an oxygen ion conducting solid electrolyte and two electrodes deposited...
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Chromium Cluster Luminescence: Advancing Near‐Infrared Light‐Emitting Diode Design for Next‐Generation Broadband Compact Light Sources
Open Research DataIn modern technology devices, an energy-saving miniature near-infrared (NIR) light source plays a critical role in non-destructive, non-invasive sensing applications and further advancement of technology. This dataset reports the broadband NIR luminescence of Cr3+ clusters for designing phosphor-converted NIR light-emitting diodes as an alternative...
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Depth profile of the composition of 8 nm Al2O3 thin film
Open Research Data8 nm layer of aluminum oxide (Al2O3) was deposited by ALD method on a s. Atomic layer deposition provides precise thickness control down to a single atomic layer. The precursors used were trimethylaluminum (Sigma-Aldrich) and purified water. The deposition of the atomic layer was carried out at 200 °C. To investigate the profile of concenration of...
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[N,N'-Bis(2,6-diisopropylphenyl)pentane-2,4-diamine(1-)-2[kappa]2N,N']-[mu]2-chlorido-1:2[kappa]2Cl:Cl-chlorido-2[kappa]Cl-bis(1,2-dimethoxyethane-1[kappa]2O,O')iron(II)lithium
PublicationIn the title compound, [FeLi(C29H41N2)Cl2(C4H10O2)2], theFeII atom is coordinated by two N and two Cl atoms,generating a distorted FeN2Cl2 tetrahedral geometry. Additionally,one of the chloride atoms bridges to a lithium ion,which is solvated by two dimethoxyethane molecules and iscoordinated in a distorted trigonal-bipyramidal environment.The central Fe, Cl (*2) and Li atoms are coplanar with amaximum deviation of 0.034 A ° .
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Quasirelativistic potential energy curves and transition dipole moments of NaRb
PublicationWe report on extensive calculations of quasi-relativistic potential energy curves and, for the first time, transition dipole moments including spin-orbit and scalar-relativistic effects of the NaRb molecule. The calculated curves of the 0+, 0-, 1, 2 and 3 molecular states correlate for large internuclear separation with the fourteen lowest atomic energies up to the Na(3s ^2S_{1/2}) + Rb(7s ^2S_{1/2}) atomic limit. Several new features...
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Reactivity of triphosphinoboranes towards H3B·SMe2: access to derivatives of boraphosphacycloalkanes with diverse substituents
PublicationTriphosphinoboranes activated the B–H bond in the BH3 molecule without any catalysts at room temperature. Hydroboration reactions led to boraphosphacyloalkanes with diverse structures. The outcomes of reactions depend on the size of the phosphanyl substituent on the boron atom of the parent triphosphinoborane, where derivatives of boraphosphacyclobutane and boraphosphacyclohexane were obtained. Furthermore, the precursor of triphosphinoboranes,...
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Experimental research on evolutionary path planning algorithm with fitness function scaling for collision scenarios
PublicationThis article presents typical ship collision scenarios, simulated using the evolutionary path planning system and analyses the impact of the fitness function scaling on the quality of the solution. The function scaling decreases the selective pressure, which facilitates leaving the local optimum in the calculation process and further exploration of the solution space. The performed investigations have proved that the use of scaling...
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Verification of Formulas for Periods of Adjacent Buildings Used to Assess Minimum Separation Gap Preventing Structural Pounding during Earthquakes
PublicationInsufficient separation distance between adjacent buildings may lead to serious damages during earthquakes due to structural pounding. The best way to prevent collisions is to provide sufficiently large separation distance between the structures. In this paper, the periods of two closely-spaced linear and nonlinear buildings have been investigated so as to accurately assess the minimum in-between separation gap. A new equation...
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Toward Mechanosynthesis of Diamondoid Structures: X. Commercial Capped CNT SPM Tip as Nowadays Available C2 Dimer Placement Tool for Tip-Based Nanofabrication
PublicationAccording to Drexler, advanced mechanosynthesis will employ advanced nano-machines, but advanced nano-machines will themselves be products of advanced mechanosynthesis. This circular relationship must be broken via TBN technology development. In this article, the possibility of using easily available commercial CNT tips to assemble carbon-based intermediate generations of nano-devices is considered. Mechanosynthesis of a target...
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DMSO hydration redefined: Unraveling the hydrophobic hydration of solutes with a mixed hydrophilic–hydrophobic characteristic
PublicationHydrophobic hydration of solutes with a mixed hydrophilic--hydrophobic characteristics is still poorly understood. This is because both experimental and theoretical methods find it difficult to see the ice-like water structure around the nonpolar solute groups, unlike hydrogen bonds with the hydrophilic groups. In order to unravel this problem, we have investigated DMSO hydration by means of infrared spectroscopy and theoretical...
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Influence of separation gap on the structural response of colliding structures under earthquake excitation
PublicationThe high level of urbanization in the XXIst century forces the designers to design closely-separated structures and to take into account many factors influencing their response during seismic excitation, which are the most unpredictable loads which can affect civil engineering structures. Interactions between insufficiently adjacent buildings, known as the earthquake-induced structural pounding, may cause serious damage to the structures,...
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Effects of Deck-Abutment Pounding on the Seismic Fragility Curves of Box-Girder Highway Bridges
PublicationEarthquake-induced pounding in bridges is a complex contact phenomenon in which the dynamic responses of structures, including collisions between deck and abutments, are strongly related to structural properties and earthquake excitation. The goal of this study is to develop and compare the seismic fragility curves of overall system and individual components of regular and irregular box-girder highway bridges in two cases: with...
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Seismic gap between buildings founded on different soil types experiencing pounding during earthquakes
PublicationSeveral formulas have been suggested in the literature to evaluate the minimum seismic gap that would prevent collisions between adjacent buildings during earthquakes, including those based on the absolute sum of the peak displacements (ABS), square root of the sum of the squares (SRSS), the double difference method (DDC), Australian code, and approach proposed by Naderpour et al. The aim of the present study is to evaluate the...