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Structure and properties of the exopolysaccharides produced by Pseudomonas mutabilis T6 and P. mutabilis ATCC 31014
PublicationThis paper presents a study on the purification, primary structure, and rheological properties of exopolysaccharides isolated from cultures of Pseudomonas mutabilis T6 and P. mutabilis ATCC 31014. Both polymers are exopolysaccharides of D-mannose. The mannan isolated from P. mutabilis T6 contains on average about 5% of residual b-D-glucose, in contrast to the mannan from P. mutabilis ATCC 31014, which contained only trace amounts...
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Cooperativity of Halogen- and Chalcogen-Bonding Interactions in the Self-Assembly of 4‑Iodoethynyl- and 4,7-Bis(iodoethynyl)benzo-2,1,3-chalcogenadiazoles: Crystal Structures, Hirshfeld Surface Analyses, and Crystal Lattice Energy Calculations
PublicationSeveral new 4-iodoethynyl- and 4,7-bis- (iodoethynyl)benzo-2,1,3-chalcogenadiazoles were prepared, and a comprehensive analysis of the most prominent secondary bonding interactions responsible for the crystal self-assembly was performed using X-ray diffraction. The presence of both the iodoethynyl and chalcogenadiazole moieties allows an evaluation of the preference of these molecules to aggregate through either chalcogen- or halogen-bonding...
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Cross sections for electron collision with pyridine [C5H5N] molecule
PublicationThe absolute grand -total cross section (TCS) for electron scattering from pyridine, C5H5N, molecules has been measured at impact energies from 0.6 to 300 eV in the linear electron-transmission experiment. The obtained TCS energy dependence appears to be typical for targets of high electric-dipole moment; the cross section generally decreases with rising energy, except for the 3–20 eV range, where a broad enhancement peaked near...
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Atmospheric degradation mechanism of anthracene initiated by OH•: A DFT prediction
PublicationDensity functional theory (DFT) calculations at the M06-2X/def2-TZVP level have been employed to investigate the atmospheric oxidation mechanism of anthracene (ANT) initiated by HO•. Direct hydrogen atom abstraction from the ANT using HO• takes place hardly at ambient conditions while the addition of HO• to the C1, C2, and C4 sites are thermodynamically and kinetically more advantageous. The addition reactions are controlled by...
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Hyaluronan-Chondroitin Sulfate Anomalous Crosslinking Due to Temperature Changes
PublicationGlycosaminoglycans are a wide class of biopolymers showing great lubricating properties due to their structure and high affinity to water. Two of them, hyaluronic acid and chondroitin sulfate, play an important role in articular cartilage lubrication. In this work, we present results of the all-atom molecular dynamics simulations of both molecules placed in water-based solution. To mimic changes of the physiological conditions,...
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Effect of different crystalline structures on W/O and O/W/O wax emulsion stability
PublicationtThe possibility of emulsion stabilization using mineral and vegetable wax particles only (without sur-factant) was investigated. Mineral waxes, paraffin wax and ceresin, and a vegetable wax, carnauba wax,were used. The content of the wax particles and the water to oil proportion were found crucial for thestability of all emulsions. Some emulsions were also produced with a liquid wax (i.e. jojoba oil). Themultiple light scattering...
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Earthquake-induced pounding between equal height multi-storey buildings considering soil-structure interaction
PublicationThe present paper investigates the coupled effect of the supporting soil flexibility and pounding between neighbouring, insufficiently separated equal height buildings under earthquake excitation. Two adjacent three-storey structures, modelled as inelastic lumped mass systems with different structural characteristics, have been considered in the study. The models have been excited using a suit of ground motions with different peak...
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Preventing of earthquake-induced pounding between steel structures by using polymer elements – experimental study
PublicationPounding between two, or more, adjacent 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. A number of different methods...
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Shaking table experimental study on pounding between adjacent structures founded on different soil types
PublicationThe aim of this study is to extensively investigate the effect of the soil type on the response of colliding structures based on shaking table experimental tests. Two single-storey models of steel buildings with different dynamic parameters were considered in this study. Three pounding scenarios were taken into account by applying different seismic gaps (0.5 cm, 1 cm and 1.5 cm as well as the no pounding case). First, the effect...
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Highly Dissipative Materials for Damage Protection against Earthquake-Induced Structural Pounding
PublicationIt is a common situation that seismic excitations may lead to collisions between adjacent civil engineering structures. This phenomenon, called earthquake-induced structural pounding, may result in serious damage or even the total collapse of the colliding structures. Filling the gap between two buildings erected close to one another by using visco-elastic materials can be considered to be one of the most effective methods to avoid...
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Assessing Tram Infrastructure Safety Using the Example of the City of Gdańsk
PublicationAnalysis of Gdańsk’s tram network statistics shows that incidents are quite frequent (about 650 within 5 years) and mostly involve collisions and crashes. As well as reducing the tram systems’ efficiency and reliability, incidents have a nega-tive effect on road safety. As Polish cities extend their tram networks, they must also ensure that their existing networks are safe. This is to be achieved by conducting safety assessments....
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Analytical methodologies for determination of artificial sweeteners in foodstuffs- a review
PublicationArtificial high-intensity sweeteners are more and more frequently used for food production. Food industry tends to highlight beneficial aspects of their use, such as tooth-friendliness, rising-up quality of life of those suffering from different forms of diabetes and possibility of weight control without sacrificing favorite unhealthy drinks or snacks. On the other hand some of the consumers are deeply concerned about safety of...
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The Analysis of Vodka: A Review Paper
PublicationVodka is the most popular alcoholic beverage in Poland, Russia and other Eastern European countries, made from ethyl alcohol of agricultural origin that has been produced via fermentation of potatoes, grains or other agricultural products. Despite distillation and multiple filtering, it is not possible to produce 100 % ethanol. The solution with a minimum ethanol content of 96 %, which is used to produce vodkas, also contains trace amounts...
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Tuning the work function of graphite nanoparticles via edge termination
PublicationGraphite nanoparticles are important in energy materials applications such as lithium-ion batteries (LIBs), supercapacitors and as catalyst supports. Tuning the work function of the nanoparticles allows local control of lithiation behaviour in LIBs, and the potential of zero charge of electrocatalysts and supercapacitors. Using large scale density functional theory (DFT) calculations, we find that the surface termination of multilayer...
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Mechanical Properties of Twisted Carbon Nanotube Bundles with Carbon Linkers from Molecular Dynamics Simulations
PublicationThe manufacturing of high-modulus, high-strength fibers is of paramount importance for real-world, high-end applications. In this respect, carbon nanotubes represent the ideal candidates for realizing such fibers. However, their remarkable mechanical performance is difficult to bring up to the macroscale, due to the low load transfer within the fiber. A strategy to increase such load transfer is the introduction of chemical linkers...
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Local Structure and Stability of SEI in Graphite and ZFO Electrodes Probed by As K-edge Absorption Spectroscopy
PublicationThe evolution of the solid electrolyte interphase (SEI) during the first Li uptake in advanced Li-ion electrodes is studied by X-ray absorption spectroscopy (XAS). The As atoms present in the electrolyte solution were used as a local probe for monitoring the SEI growth on different electrodes. High-quality As K-edge spectra were collected in fluorescence mode for a set of graphite and carbon-coated ZnFe2O4 electrodes. XAS measurements...
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Chemical composition of shells from red (Strongylocentrotus franciscanum) and green (Strongylocentrotus droeba-chiensis) sea urchin
PublicationThe shells from red and green sea urchins accounted for 47.9 and 40.7% of their body weights, respectively. The red and green sea urchin shells contained 91.08 and 90.77% minerals and 4.06 and 4.99% proteins, respectively. The shells did not contain any chitin. Sea urchin shells had a relatively large amount of naphthoquinone pigments, 121 mg per 100 g in red and 163 mg per 100 g in green species. The small quantities of glucosamine...
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Influence of rhamnolipids and ionic cross-linking conditions on the mechanical properties of alginate hydrogels as a model bacterial biofilm
PublicationThe literature indicates the existence of a relationship between rhamnolipids and bacterial biofilm, as well as the ability of selected bacteria to produce rhamnolipids and alginate. However, the influence of biosurfactant molecules on the mechanical properties of biofilms are still not fully understood. The aim of this research is to determine the effect of rhamnolipids concentration, CaCl2 concentration, and ionic cross-linking...
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Mechanism of Li nucleation at graphite anodes and mitigation strategies
PublicationLithium metal plating is a critical safety issue in Li-ion cells with graphite anodes, and contributes significantly to ageing, drastically limiting the lifetime and inducing capacity loss. Nonetheless, the nucleation mechanism of metallic Li on graphite anodes is still poorly understood. But in-depth understanding is needed to rationally design mitigation measures. In this work, we conducted FirstPrinciples studies to elucidate...
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Impact of selected drugs and their binary mixtures on the germination of Sorghum bicolor (sorgo) seeds
PublicationThe aim of this study was to assess the toxicological potential of binary drug mixtures and individual drugs under different pH conditions with different inorganic ion additions on the germination of Sorghum bicolor (sorgo) seeds. To assess whether the given drug mixtures were more phytotoxic than the individual compounds, concentration addition (CA) and independent action (IA) approaches were applied to estimate the predicted...
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Molecular geometry and optical activity of N-nitroso-2,2,6,6-tetramethylpiperidines generated by spontaneous crystallization and inclusion complexation with optically active diols
PublicationTrzy N-nitrozo-2,2,6,6-tetrametylopiperydyny, których chiralność wynika z utrudnionej rotacji wokół wiązania N-N posiadającego częściowy charakter wiązania podwójnego poddano badaniom stereochemicznym i spektroskopowym. Badane związki tworzą kompleksy inkluzyjne z optycznie czynnymi gospodarzami - Taddolami, w których N-nitrozo-2,2,6,6-tetrametylopiperydyny przyjmują chiralną konformację co dowodzą ich widma CD wykonane w ciele...
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Diaryl Sulfide Derivatives as Potential Iron Corrosion Inhibitors: A Computational Study
PublicationThe present work aimed to assess six diaryl sulfide derivatives as potential corrosion inhibitors. These derivatives were compared with dapsone (4,4′-diaminodiphenyl sulfone), a common leprosy antibiotic that has been shown to resist the corrosion of mild steel in acidic media with a corrosion efficiency exceeding 90%. Since all the studied compounds possess a common molecular backbone (diphenyl sulfide), dapsone was taken as the...
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Superconductivity in the Nb-Ru-Ge σ phase
PublicationWe show that the previously unreported ternary σ-phase material Nb20.4Ru5.7Ge3.9 (Nb0.68Ru0.19Ge0.13) is a superconductor with a critical temperature of 2.2 K. Temperature-dependent magnetic susceptibility, resistance, and specific-heat measurements were used to characterize the superconducting transition. The Sommerfeld constant γ for Nb20.4Ru5.7Ge3.9 is 91 mJ mol f.u. −1K−2 (∼3 mJ mol atom−1 K−2) and the specific-heat anomaly at...
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Elastic scattering of electrons from chloroform
PublicationWe present experimental and theoretical cross sections for elastic electron scattering from CHCl3. This is an important target because of its relevance to environmental chemistry and the plasma etching industry as a source of chlorine radicals. The experimental results were obtained at incident electron energies ranging from 0.5 to 800 eV in the 10deg-130deg scattering angle range. Theoretically, the scattering cross sections in...
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Why do G-quadruplexes dimerize through the 5’-ends? Driving forces for G4 DNA dimerization examined in atomic detail
PublicationG-quadruplexes (G4) are secondary structures formed by guanine-rich nucleic acid sequences and shown to exist in living cells where they participate in regulation of gene expression and chromosome maintenance. G-quadruplexes with solvent-exposed guanine tetrads show the tendency to associate together through cofacial stacking, which may be important for packaging of G4-forming sequences and allows for the design of higher-order...
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Dia- and paramagnetic contributions to magnetizabilities of relativistic hydrogenlike atoms in some low-lying discrete energy eigenstates
PublicationIn this paper we present tabulated data for relative diamagnetic and paramagentic contributions to the magnetizability ($\chi$) of the relativistic hydrogenlike atoms with a pointlike, motionless and spinless nucleus of charge $Ze$. Utilizing general analytical formulas for the diamagnetic ($\chi_{d}$) and paramagnetic ($\chi_{p}$) components of $\chi$, recently derived by us [P. Stefa{\'n}ska, 2020] with the aid of the Gordon...
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Decomposition of halogenated nucleobases by surface plasmon resonance excitation of gold nanoparticles
PublicationHalogenated uracil derivatives are of great interest in modern cancer therapy, either as chemotherapeutics or radiosensitisers depending on their halogen atom. This work applies UV-Vis spectroscopy to study the radiation damage of uracil, 5-bromouracil and 5- uorouracil dissolved in water in the presence of gold nanoparticles upon irradiation with an Nd:YAG ns-pulsed laser operating at 532nm at dierent uences. Gold nanoparticles...
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Anion–water interactions of weakly hydrated anions: molecular dynamics simulations of aqueous NaBF4 and NaPF6
PublicationIn aqueous ionic solutions, both the structure and the dynamics of water are altered dramatically with respect to the pure solvent. The emergence of novel experimental techniques makes these changes accessible to detailed investigations. At the same time, computational studies deliver unique possibilities for the interpretation of the experimental data at the molecular level. Here, using molecular dynamics simulations, we demonstrate...
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Electrodes consisting of PEDOT modified by Prussian Blue analogues deposited onto titania nanotubes – Their highly improved capacitance
PublicationIn this work we present the outstanding energy storage of prepared inorganic-organic heterojunction where hydrogenated ordered titania nanotubes (H-TiO2NT) were modified by the hybrid made of poly(3,4-ethylenedioxythiophene) (pEDOT) and iron hexacyanoferrate centres (Fehcf, Prussian Blue). The material TiO2NT/pEDOT:Fechf was obtained electrochemically by means of: anodization, hydrogenation and finally, electropolymerization of...
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Effect of Semiconductor Element Substitution on the Electric Properties of Barium Titanate Ceramics
PublicationThe investigated ceramics were prepared by a solid-state reaction from simple oxides and carbonates with the use of a mixed oxide method (MOM). The morphology of BaTi0.96Si0.04O3 (BTSi04) ceramics was characterised by means of a scanning electron microscopy (SEM). It was found that Si+4 ion substitution supported the grain growth process in BT-based ceramics. The EDS results confirmed the high purity and expected quantitative composition...
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Preconcentration and Analytical Methods for Determination of Methyl Tert-Butyl Ether and Other Fuel Oxygenates and Their Degradation Products in Environment: A Review
PublicationFuel oxygenates (FOs) are mainly ethers or alcohols which are added to gasoline either to boost the octane number or to make the fuel burning process more "cleaner" with increasing the oxygen content, or to obtain a combination of both effects. FOs are water soluble with high mobility in the environment which presence even at very low concentrations lower the quality of water making it unsafe or unpleasant due to their objectionable...
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Effect of selected ammonia escape inhibitors on carbon dioxide capture and utilization via calcium carbonate precipitation
PublicationCarbon dioxide was used to precipitate CaCO3 with CaCl2 solution in the presence of NH3 as a CO2 absorption promoter. Compounds that were previously indicated as inhibitors of ammonia escape during CO2 absorption were also added to the reaction mixture. Inorganic salts, i.e. ZnCl2, CuCl2, CoCl2, and organic substances, i.e. glycerol, ethylene glycol and triethanolamine were tested inhibitors in this work. A model post-distillation...
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Copper and copper-manganese 1D coordination polymers: Synthesis optimization, crystal structure and preliminary studies as catalysts for Baylis–Hillman reactions
PublicationThis work reports the influence of experimental parameters (pH and counter-ion) in the synthesis of the 1D coordination polymer [Cu(IDA)(H2O)2]n (IDA = iminodiacetate), named here Cu-IDA. Copper-manganese bimetallic coordination polymers were also obtained by isomorphic replacement into Cu-IDA structure, with different molar ratio of Cu2+ and Mn2+ ions, denoted here as Cu/Mn-IDA (0.9/0.1; 0.7/0.3 and 0.5/0.5). New coordination...
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Correlation between partial inhibition of hydrogen evolution using thiourea and catalytic activity of AB5-type hydrogen storage alloy towards borohydride electrooxidation
PublicationDirect borohydride fuel cells (DBFCs) are devices which directly convert the chemical energy stored in the borohydride ion and oxidant into electrical energy as a result of redox reactions. Unfortunately, a significant amount of fuel is lost as a result of the undesirable hydrolysis reaction. The selection of an efficient borohydride hydrolysis inhibitor requires detailed knowledge regarding the interaction mechanism between the...
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Studies on the formation of formaldehyde during 2-ethylhexyl 4-(dimethylamino)benzoate demethylation in the presence of reactive oxygen and chlorine species
PublicationIn order to protect the skin from UV radiation, personal care products (PCPS) often contain chemical UV-filters. These compounds can enter the environment causing serious consequences on the water ecosystems. The aim of this study was to examine, the effect of different factors, such as UV light, the presence of NaOCl and H2O2 on the formaldehyde formation during popular UV filter, 2-ethylhexyl 4-(dimethylamino)benzoate (ODPABA)...
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Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules
PublicationThe study investigates the molecular structure of 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) and its derivatives in the gas phase using B3LYP and M06-2X functional methods. Intermolecular interactions are analyzed using natural bond orbital (NBO) and atoms in molecules (AIM) techniques. NO2-substituted TEMPO displays high reactivity, less stability, and softer properties. The study reveals that the stability of TEMPO derivatives...
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Polaronic and Mott insulating phase of layered magnetic vanadium trihalide VCl3
PublicationTwo-dimensional (2D) van der Waals (vdW) magnetic 3d-transition metal trihalides are a new class of functional materials showing exotic physical properties useful for spintronic and memory storage applications. In this article, we report the synthesis and electromagnetic characterization of single-crystalline vanadium trichloride, VCl 3 , a novel 2D layered vdW Mott insulator, which has a rhombohedral structure (R3, No. 148) at...
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Automated measurement method for assessing thermal-dependent electronic characteristics of thin boron-doped diamond-graphene nanowall structures
PublicationThis paper investigates the electrical properties of boron-doped diamond-graphene (B:DG) nanostructures, focusing on their semiconductor characteristics. These nanostructures are synthesized on fused silica glass and Si wafer substrates to compare their behaviour on different surfaces. A specialized measurement system, incorporating Python-automated code, was developed for an in-depth analysis of electronic properties under various...
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Unraveling the Interplay between DNA and Proteins: A Computational Exploration of Sequence and Structure-Specific Recognition Mechanisms
PublicationMy PhD dissertation focused on DNA-protein interactions and the recognition of specific DNA sequences and structures. I discovered that acidic amino acid residues (Asp/Glu) play a crucial role by exhibiting a preference for cytosine. Their contribution to binding affinity depends on nearby cytosines, balancing electrostatic repulsion with specific interactions. Acidic residues act as negative selectors, discouraging non-cytosine...
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Triplet Formation and Triplet‐Triplet Annihilation Upconversion in Iodine Substituted Non‐Orthogonal BODIPY‐Perylene Dyads
PublicationBODIPY-perylene dyads have emerged as useful metal free sensitizers for triplet-triplet annihilation upconversion (TTAUC), these dyads are capable of efficient triplet generation via spinorbit charge transfer intersystem crossing (SOCT-ISC). This important route to triplet formation requires dyads in which two moieties are oriented perpendicular to each other. In this contribution, we give a deeper insight on the behavior of recently...
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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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TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field
PublicationWe present a novel quantum mechanical/molecular mechanics (QM/MM) approach in which a quantum subsystem is coupled to a classical subsystem described by the AMOEBA polarizable force field. Our approach permits mutual polarization between the QM and MM subsystems, effected through multipolar electrostatics. Self-consistency is achieved for both the QM and MM subsystems through a total energy minimization scheme. We provide an expression...
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Transparent nanocomposite coatings based on epoxy and layered double hydroxide: Nonisothermal cure kinetics and viscoelastic behavior assessments
PublicationLayered double hydroxide (LDH) has a particular place in clay family because of its flame retardant action. The nanoplatelet-like structure of LDH makes possible development of polymer composites with cationic or anionic nature structures in which macromolecules are positioned in between nanoplatelet galleries. In this work, neat epoxy and its transparent nanocomposite coatings with sodium dodecylbenzene sulfonate (SDBS)-modified...
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Molecular mechanism and energetics of coupling between substrate binding and product release in the F 1 -ATPase catalytic cycle
PublicationF1-ATPase is a motor protein that couples the rotation of its rotary γ subunit with ATP synthesis or hydrolysis. Single-molecule experiments indicate that nucleotide binding and release events occur almost simultaneously during the synthesis cycle, allowing the energy gain due to spontaneous binding of ADP to one catalytic β subunit to be directly harnessed for driving the release of ATP from another rather than being dissipated...
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Non-ergodic fragmentation upon collision-induced activation of cysteine–water cluster cations
PublicationCysteine–water cluster cations Cys(H2O)3,6 + and Cys(H2O)3,6H+ are assembled in He droplets and probed by tandem mass spectrometry with collision-induced activation. Benchmark experimental data for this biologically important system are complemented with theory to elucidate the details of the collisioninduced activation process. Experimental energy thresholds for successive release of water are compared to water dissociation energies...
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Syntheses and Structures of Transition Metal Complexes with Phosphanylphosphinidene Chalcogenide Ligands
PublicationThe reactivity of the phosphanylphosphinidene complex [(DippN)2W(Cl)(η2-P-PtBu2)]− (1) toward chalcogens (Ch = Se, S) was studied. Reactions of stoichiometric amounts of 1 with chalcogens in DME yielded monomeric tungsten complexes with phosphanylphosphinidene chalcogenide ligands of the formula tBu2P−P−Ch (Ch = Se (in 2) and S (in 5)), which can be regarded as products of the addition of a chalcogen atom to a P=W bond in starting...
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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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New pathways for functionalization of phosphorus ligands
PublicationThe presented dissertation consistsof two main partsand focuses on the synthesis and characterization of new low-valent phosphorus compounds. Thesestudies have already been fully described in three JCR-journals. The first partdescribes the utilization ofselectedphosphanylphosphinidene transition metal complexes as a source of diversified phosphorus ligands. For thispurposethree complexes...
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Effect of Aromatic System Expansion on Crystal Structures of 1,2,5-Thia- and 1,2,5-Selenadiazoles and Their Quaternary Salts: Synthesis, Structure, and Spectroscopic Properties
PublicationRational manipulation of secondary bonding interactions is a crucial factor in the construction of new chalcogenadiazole-based materials. This article reports detailed experimental studies on phenanthro[9,10-c][1,2,5]chalcogenadiazolium and 2,1,3-benzochalcogenadiazolium salts and their precursors. The compounds were synthesized, characterized employing NMR and UV-Vis spectroscopy. TD-DFT calculations were also performed. The influence...
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Low to intermediate energy elastic electron scattering from dichloromethane (CH2Cl2)
PublicationWe report a theoretical-experimental investigation of electron scattering by dichloromethane (CH2Cl2) in the low- and intermediate energy ranges. Experimental elastic differential cross sections (DCS), in the incident electron energy range of 0.5-800 eV and scattering angle range of 10°–130°, were measured using a crossed beam relative flow technique. Integral and momentum- transfer cross sections were determined from the experimental...