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Search results for: COMPUTATIONAL CHEMISTRY
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Vibrational Quenching of Optically Pumped Carbon Dimer Anions
PublicationCareful control of quantum states is a gateway to research in many areas of science such as quantum information, quantum-controlled chemistry, and astrophysical processes. Precise optical control of molecular ions remains a challenge due to the scarcity of suitable level schemes, and direct laser cooling has not yet been achieved for either positive or negative molecular ions. Using a cryogenic wire trap, we show how the internal...
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Fe-modified Mn2CuO4 spinel oxides: coatings based on abundant elements for solid oxide cell interconnects
PublicationThe current state of the art steel interconnect coating materials are based on critical raw material - Co-oxide spinels. Replacing Co-oxide spinels with alternative, abundant materials can reduce the dependence on the critical raw materials. Cobalt-free coatings with the general formula Mn2-xCuFexO4, where x = 0, 0.1, 0.3, were electrophoretically deposited on a ferritic stainless-steel support and evaluated. Prior to deposition,...
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Multilayer coatings based on cerium oxide and manganese cobaltite spinel for Crofer22APU SOC interconnects
PublicationThe current state of the art steel interconnect coating materials are based on critical raw material - Co-oxide spinels. Replacing Co-oxide spinels with alternative, abundant materials can reduce the dependence on the critical raw materials. Cobalt-free coatings with the general formula Mn2-xCuFexO4, where x = 0, 0.1, 0.3, were electrophoretically deposited on a ferritic stainless-steel support and evaluated. Prior to deposition,...
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The influence of reactions conditions on aggregation of dyes used in biochemistry
PublicationSelf-association of dyes and related substances is a very important phenomenon in many fields of applied chemistry. It is also fundamental model reaction of many kinds of molecular interactions such as the micelle formation of amphiphilic substances and the binding of small organic molecules to macromolecules. In spite of many studies concerning the dimerization equilibria of dyes and related substances, the mechanism seems not...
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On the Structure and Volumetric Properties of Solvated Lanthanoid(III) Ions in Amide Solutions
PublicationThe coordination chemistry and the volumetric properties of three representative lanthanoid(III) ions lanthanum-(III), gadolinium(III), and lutetium(III) have been studied in three amide solvents with gradually increasing spatial demand upon coordination: N,N-dimethylformamide (dmf)
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Synthesis of CoFe2O4 Nanoparticles: The Effect of Ionic Strength, Concentration, and Precursor Type on Morphology and Magnetic Properties
PublicationThe present study highlights the effect of metal precursor types (SO4 2¯, Cl¯, and NO3¯), their concentration, and the influence of ionic strength of reaction environment on the morphology, surface, and magnetic properties of CoFe2O4 particles. The magnetic nanoparticles were obtained by chemical coprecipitation in alkaline medium at increasing metal concentration in the range of 0.0425 mol·dm-3 to 0.17 mol·dm-3 and calcination...
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Sources and composition of chemical pollution in Maritime Antarctica (King George Island), part 2: Organic and inorganic chemicals in snow cover at the Warszawa Icefield
PublicationThe study area is located on King George Island, where 90% of the area is permanently glaciated. This study provides a comprehensive analysis of the inorganic and organic chemistry of snow cover in the icefield and a comparison against previous results obtained in fresh water. Snow samples were collected in the summer of 2017 in the Warszawa Icefield area. Sampling points are located along two transects: between the Arctowski Polish...
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Synergy between AgInS2 quantum dots and ZnO nanopyramids for photocatalytic hydrogen evolution and phenol degradation
PublicationDespite the unique properties of single semiconductor nanomaterials and quantum dots, poor photocatalytic activity has characterized them and the fabrication of nanocomposites has become necessary to enhance their photocatalytic performance. Thus, AgInS2 quantum dots (AIS QDs, 4.0±1.6 nm), have been successfully prepared and loaded onto ZnO nanopyramids (ZnO NPy). The effect of the nominal amount of AIS QDs decorating ZnO NPy on...
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Synthesis and structural characterization of bio-based bis(cyclic carbonate)s for the preparation of non-isocyanate polyurethanes
PublicationBio-based cyclic carbonates are of significant research interest as monomers for non-isocyanate polyurethane (NIPU) synthesis. This research describes the synthesis of a series of five-membered bis(cyclic carbonate)s using bio-based polyether polyols (PO3G) with different molecular weights (250, 650 and 1000 g mol−1) and carbon dioxide as green feedstocks. The utilization of CO2 as a source of carbon in the chemical reaction is...
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Helium-assisted, solvent-free electro-activation of 3D printed conductive carbon-polylactide electrodes
PublicationFused filament fabrication is one of the most rapidly developing 3D printing techniques, with numerous applications, including in the field of applied electrochemistry. Here, the utilisation of conductive carbon black polylactic acid (CB-PLA) for 3D printouts is the most promising. To use CB-PLA as an electrode material, an activation process must be performed, removing the polymer matrix and uncovering the electrically conductive...
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Communication: Inside the water wheel: Intrinsic differences between hydrated tetraphenylphosphonium and tetraphenylborate ions
PublicationTetraphenylphosphonium tetraphenylborate (TPTB) is a common reference electrolyte in physical chemistry of solutions allowing for a convenient partitioning of thermodynamic properties into single-ion contributions. Here, we compute on the basis of ab initio molecular dynamics simulations the infrared (IR) spectra for hydrated constituent ions of the TPTB assumption. Using spectral decomposition techniques, we extract important...
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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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Modelling charge transfer processes in C2+ -tetrahydrofuran collision for ion-induced radiation damage in DNA building blocks
PublicationInvestigations of collision-induced processes involving carbon ions and molecules of biological interest in particular DNA building blocks, are crucial to model the effect of radiation on cells in order to improve medical treatments for cancer therapy. Using carbon ions appears to be one of the most efficient ways to increase biological effectiveness to damage cancerous cells by irradiating deep-seated tumors. Therefore, interest...
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Evaluation of citric acid corrosion inhibition efficiency and passivation kinetics for aluminium alloys in alkaline media by means of dynamic impedance monitoring
PublicationA novel approach is proposed for constructing the adsorption isotherm in corrosion studies, based on a well-known interaction between citric acid and aluminium in alkaline electrolytes. Our approach utilizes the instantaneous impedance measurements via Dynamic Electrochemical Impedance Spectroscopy in galvanostatic mode (g-DEIS). Unlike other common tools, g-DEIS delivers exact information about the concentration required for full...
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Green and Sustainable Membranes: A review
PublicationMembranes are ubiquitous tools for modern water treatment technology that critically eliminate hazardous materials such as organic, inorganic, heavy metals, and biomedical pollutants. Nowadays, nano-membranes are of particular interest for myriad applications such as water treatment, desalination, ion exchange, ion concentration control, and several kinds of biomedical applications. However, this state-of-the-art technology suffers...
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The role of electrolysis and enzymatic hydrolysis treatment in the enhancement of the electrochemical properties of 3D-printed carbon black/poly(lactic acid) structures
PublicationAdditive manufacturing, also known as 3D printing, is beginning to play an unprecedented role in developing many applications for industrial or personalized products. The conductive composite structures require additional treatment to achieve an electroactive surface useful for electrochemical devices. In this paper, the surfaces of carbon black/poly(lactic acid) CB-PLA printouts were activated by electrolysis or enzymatic digestion...
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Studies on the solid-liquid equilibria and intermolecular interactions Urea binary mixtures with Sulfanilamide and Sulfacetamide
PublicationThe binary phase diagrams of Sulfanilamide-Urea (SN-U) and Sulfacetamide-Urea (SC-U) were measured using differential scanning calorimetry technique (DSC). Both examined mixtures were found to form simple binary eutectics. The limited miscibility in the solid state observed by DSC, proving inability of co-crystallization in new multi-molecular form, was also confirmed using PXRD and FTIR-ATR measurements of solid dispersions...
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Challenges and recent advances in bio-based isocyanate production.
PublicationPolyurethanes (PUs) are key players in the plastics industry. According to the Global Polyurethane Market (2019–2023), their value in the global market reached $95.13 billion in 2019 and is expected to grow at a compound annual growth rate of 12%. This is in line with the increase in the number of research papers and patents on the synthesis and application of petroleum-based PUs (P-PUs) and biomass or green PUs (G-PUs) (from 67 657...
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Deep eutectic solvents – A new platform in membrane fabrication and membrane-assisted technologies
PublicationDeep eutectic solvents (DESs) are a new class of solvents that can offset some of the primary drawbacks of typical solvents and ionic liquids (ILs). Since DESs fall into the guidelines of “Twelve Principles of Green Chemistry”, their implementation in several types of applications has exponentially increased over the last years. The usage of DESs has been directed to the designing, manufacture and purification of new materials...
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AGREEMIP: The Analytical Greenness Assessment Tool for Molecularly Imprinted Polymers Synthesis
PublicationMolecular imprinting technology is well established in areas where a high selectivity is required, such as catalysis, sensing, and separations/sample preparation. However, according to the Principles of Green Chemistry, it is evident that the various steps required to obtain molecularly imprinted polymers (MIPs) are far from ideal. In this regard, greener alternatives to the synthesis of MIPs have been proposed in recent years....
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sp2-rich dendrite-like carbon nanowalls as effective electrode for environmental monitoring of explosive nitroaromatic
PublicationNitroaromatic compounds are commonly used explosive materials that pose a risk to human health and ecosystems due to their acute toxicity and carcinogenicity. Nitroaromatics have numerous pathways into the environment via discarded munitions (e.g. into the Baltic Sea after World War II), after use in mining operations, and in industrial run-off from factories producing these compounds (which are produced across the world to date)....
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Recent developments and future trends in solid phase microextraction techniques towards green analytical chemistry
PublicationSolid phase microextraction find increasing applications in the sample preparation step before chromatographic determination of analytes in samples with a complex composition. These techniques allow for integrating several operations, such as sample collection, extraction, analyte enrichment above the detection limit of a given measuring instrument and the isolation of analytes from sample matrix. In this work the information about...
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Chemical Theory of Machines, basic principles of strength with examples of calculations
PublicationThis book encompasses the essential range of information on technical aspects of mechanical design. It was written primarily for the students and staff of chemistry faculties of technical universities, yet it may also be utilized by everyone, who ether would like to try or already enjoys designing, but cannot take advantage of typical stress & machine construction handbooks. These handbooks often require familiarity with the concepts...
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Membrane-SPME the best 'green' sample preparation technique for the gas chromatographic determination polar organic pollutants in polar media
PublicationOne of the most popular technique for sample preparation, which fulfill requirements of green analytical chemistry, is solid phase microextraction (SPME). Because of the undoubted advantages of SPME technique, solvent-free character of the extraction process and the enormous potential in analytical practice, a series of studies has been undertaken to develop new technical solutions, where improving the sensitivity and the extraction...
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The possibility of use by-products for synthesis of emulsifiers
PublicationIn the last years the interest in use of materials originated from natural sources, e.g. vegetables to produce attractive products still grows. According to that, also the synthesis of these products should be adequate to the green chemistry requirements. The typical example observed in recent years focuses on utlization of bioglycerol - the by - product of global biodiesel manufacturing. The still growing production of biodiesel...
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Chemical denudation and the role of sulfide oxidation at Werenskioldbreen, Svalbard
PublicationThis study aims to determine the rate of chemical denudation and the relationships between dominant geochemical reactions operating in the proglacial and subglacial environments of the polythermal glacier Werenskioldbreen (SW Svalbard) during an entire ablation season. Water sampling for major ion chemistry was performed at a proglacial hydrometric station and from subglacial outflows from May to September 2011. These data were...
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In-Out Surface Modification of Halloysite Nanotubes (HNTs) for Excellent Cure of Epoxy: Chemistry and Kinetics Modeling
PublicationIn-out surface modification of halloysite nanotubes (HNTs) has been successfully performed by taking advantage of 8-hydroxyquinolines in the lumen of HNTs and precisely synthesized aniline oligomers (AO) of different lengths (tri- and pentamer) anchored on the external surface of the HNTs. Several analyses, including FTIR, H-NMR, TGA, UV-visible spectroscopy, and SEM, were used to establish the nature of the HNTs’ surface engineering....
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Deep eutectic solvents microbial toxicity: Current state of art and critical evaluation of testing methods
PublicationDeep eutectic solvents (DESs) were described at the beginning of 21st century and they consist of a mixture of two or more solid components, which gives rise to a lower melting point compared to the starting materials. Over the years, DESs have proved to be a promising alternative to traditional organic solvents and ionic liquids (ILs) due to their low volatility, low inflammability, easy preparation, and usually low cost of compounds...
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Air trapping problem during infiltration on the large areas
PublicationThe process of flow modeling in unsaturated porous medium is often found in many fields of sciences: geology, fluid mechanics, thermodynamics, microbiology or chemistry. Problem is relatively complicated due to complexity of the system which contains three phases: water, air and soil skeleton. The flow of water in such a medium can be described using two-phase (2PH) flow formulation, which accounts the inflow of air and water phases,...
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Kinetics study of the fully bio-based poly(propylene succinate) synthesis. Functional group approach
PublicationCurrently, the increasing importance of the bio-based chemical compounds development is visible in the polymer chemistry, chemical engineering and materials science. It is well-known that the various purity level and different contaminants characterize petrochemical-based compounds compared to their biobased counterparts. Therefore, it is necessary to find out the contaminants impact on the bio-based monomers synthesis. One of...
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Novel fast analytical method for indirect determination of MCPD fatty acid esters in edible oils and fats based on simultaneous extraction and derivatization
PublicationA novel method for indirect determination of MCPD esters levels in lipid samples has been developed. The method is based on combination of extraction and derivatisation in the same sample preparation step. It is achieved by the application of diethyl ether as extraction solvent for isolation of released from esterified forms analytes from water phase and dilution solvent for solid PBA – derivatisation agent. It is a noteworthy...
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Chemical-Assisted Mechanical Lapping of Thin Boron-Doped Diamond Films: A Fast Route Toward High Electrochemical Performance for Sensing Devices
PublicationThere is an urgent need for an effective and economically viable increase in electrochemical performance of boron-doped diamond (BDD) electrodes that are used in sensing and electrocatalytic applications. Specifically, one must take into consideration the electrode heterogeneity due to nonhomogenous boron-dopant distribution and the removal of sp2 carbon impurities saturating the electrode, without interference in material integrity....
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On the importance of volume of eroded material for cavitation erosion
PublicationW pracy przedstawiono model matematyczny opisujący wpływ objętości erodowanego materiału na przebieg krzywych erozji kawitacyjnej
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Computer aided materials design of PM duplex stainless steels
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Modelling of heat and mass transfer through wooden buildings
PublicationThe aim of this review paper is to examine the most recent available studies dealing with theoretical, numerical and experimental aspects related to modelling of heat and mass transfer through wooden buildings. The main thermophysical, mechanical and hygrometric properties of wood are firstly discussed. Then, the basic governing equations of heat and mass transfer phenomena are presented. A detailed description of the physical...
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Review on mechanisms and efficiency of removal of microbiological contaminants in constructed wetlands
PublicationConstructed wetlands (CW) have been considered as a waste and a stormwater treatment systems for small communities or for areas with unsteady sewage flow conditions. Several investigations were undertaken for estimation suspended solids, organic matter and nutrients efficiency removal but only few focused on retention of microorganisms in constructed wetlands. In this review mechanisms of elimination of viruses, indicator bacteria...
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Hydrophobic (deep) eutectic solvents (HDESs) as extractants for removal of pollutants from water and wastewater – A review
PublicationDeep eutectic solvents (DESs) are a new generation of solvents that attracted increasing attention in diverse applications. In last years, growing number of studies on hydrophobic (deep) eutectic solvents (HDESs) as an alternative extractants for various chemicals from aqueous environments have been reported. This article provides an overview on the usage of HDESs in liquid–liquid extraction (LLE) of different pollutants from water...
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Application of Nanomaterials for Cadmium Adsorption for Sustainable Treatment of Wastewater: a Review
PublicationMany heavy metals, particularly cadmium, are detrimental to both people and the environment when present in large quantities. In wastewater treatment plants, several conventional approaches are employed for cadmium abatement to restore the ecosystem, food supplies, and health of people and animals. Ion exchange, coagulation, membrane filtration, and chemical precipitation are a few examples of ways for removing heavy metals from...
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Molecular Design Using Selected Concentration Effects in Optically Activated Fluorescent Matrices
PublicationMolecular physics plays a pivotal role in various fields, including medicine, pharmaceuticals, and broader industrial applications. This study aims to enhance the methods for producing specific optically active materials with distinct spectroscopic properties at the molecular level, which are crucial for these sectors, while prioritizing human safety in both production and application. Forensic science, a significant socio-economic...
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Urban dew formation efficiency and chemistry in Poland
PublicationThe measurements of dew formation efficiency and chemistry were performed in Poland in September 2009, as a part of a longer, two-year sampling campaign. Pairs of sites, representing centers of major Polish cities and rural conditions in three different regions, were compared. With the aim to get more detailed landuse-oriented characteristics of dew, two additional sites were set close to Wroclaw. Collection of dew at each site...
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Exploring thiophene-2-acetate and thiophene-3-acetate binding modes towards the molecular and supramolecular structures and photoluminescence properties of Pb(ii) polymers
PublicationTo evaluate the impact of the flexible positional isomeric ligands thiophene-2-acetate (2tpacCOO) andthiophene-3-acetate (3tpacCOO) on the construction and self-assembly process of Pb(II) polymers, twonovel compounds, [Pb(2tpacCOO)2(H2O)]n(1) and [Pb(3tpacCOO)2]n(2), were preparedviaanonhydro-thermal method with respect to green chemistry rules. The obtained polymers were fully characterized byelemental analysis, TG/DTG and PXRD,...
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Carboxylic acids as efficient corrosion inhibitors of aluminium alloys in alkaline media
PublicationThe efficiency of AA5754 aluminium alloy corrosion inhibition achieved with maleic, malic, succinic, tartaric, citric, tricarballylic acids and serine in alkaline environment (pH 11) was examined. Selected corrosion inhibitors are characterized by different numbers and distribution of carbonyl and hydroxyl groups within their molecules. We have proposed and verified a novel approach for determining the adsorption isotherms based...
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Charge Transfer, Complexes Formation and Furan Fragmentation Induced by Collisions with Low-Energy Helium Cations
PublicationThe present work focuses on unraveling the collisional processes leading to the fragmentation of the gas-phase furan molecules under the He+ and He2+ cations impact in the energy range 5–2000 eV. The presence of different mechanisms was identified by the analysis of the optical fragmentation spectra measured using the collision-induced emission spectroscopy (CIES) in conjunction with the ab initio calculations. The measurements of...
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Ranking of Heterogeneous Catalysts Metals by Their Greenness
PublicationCatalysis is very important process in industry and laboratory practice, especially from the point of green chemistry principles. However, eco-friendly character of heterogeneous catalysts, containing transition metal components has not been evaluated, yet. Therefore, we perform a comprehensive assessment of 18 heterogeneous metal catalysts (Pd, Pt, V, Co, Ni, Mo, Ru, Mn, Au, Cu, Cd, Zr, Fe, Rh, Ir, Sn, Zn, Ag) using multicriteria...
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Experimental and Theoretical Screening for Green Solvents Improving Sulfamethizole Solubility
PublicationSolubility enhancement of poorly soluble active pharmaceutical ingredients is of crucial importance for drug development and processing. Extensive experimental screening is limited due to the vast number of potential solvent combinations. Hence, theoretical models can offer valuable hints for guiding experiments aimed at providing solubility data. In this paper, we explore the possibility of applying quantum-chemistry-derived...
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Hydrochar-nanoparticle integration for arsenic removal from wastewater: Challenges, possible solutions, and future horizon
PublicationArsenic (As) contamination poses a significant threat to human health, ecosystems, and agriculture, with levels ranging from 12 to 75% attributed to mine waste and stream sediments. This naturally element is abundant in Earth's crust and gets released into the environment through mining and rock processing, causing ≈363 million people to depend on As-contaminated groundwater. To combat this issue, introducing a sustainable hydrochar...
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More Than just Antioxidants: Redox-Active Components and Mechanisms Shaping Redox Signalling Network
PublicationsettingsOrder Article Reprints This is an early access version, the complete PDF, HTML, and XML versions will be available soon. Open AccessReview More Than just Antioxidants: Redox-Active Components and Mechanisms Shaping Redox Signalling Network by Monika Kuczyńska,Patrycja Jakubek andAgnieszka Bartoszek *ORCID Faculty of Chemistry, Gdańsk University of Technology, 80-233 Gdańsk, Poland * Author to whom correspondence should...
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Nonconventional 1,8-Diazafluoren-9-One Aggregates for Green Light Enhancement in Hybrid Biocompatible Media
PublicationOrganic aggregates currently play a prominent role, mainly for their unique optoelectronic properties in the aggregated state. Such properties can be related to the aggregates’ structure and the molecular packing mode. In the literature, we have well-established models of H and J aggregates defined based on the molecular exciton model. However, unconventional aggregates, the most unrecognized forms, have been generating interest...
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New methodology for determination cationic surfactants in liquid environmental samples
PublicationBecause of their specific physical and chemical properties (e.g. amphiphilicity, solubility in polar and nonpolar liquids, ability to form micelles, adsorption at phase boundaries, low toxicity) surfactants (surface-active compounds) are widely applied in industry and in the household. As their applications are on a very large scale, it has become necessary to acquire a more detailed understanding of their environmental fate. Mainly,...
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Generation and Characterization of a DNA-GCN4 Oligonucleotide-Peptide Conjugate: The Impact DNA/Protein Interactions on the Sensitization of DNA
PublicationRadiotherapy, the most common therapy for the treatment of solid tumors, exerts its effects by inducing DNA damage. To fully understand the extent and nature of this damage, DNA models that mimic the in vivo situation should be utilized. In a cellular context, genomic DNA constantly interacts with proteins and these interactions could influence both the primary radical processes (triggered by ionizing radiation) and secondary reactions,...