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Wyniki wyszukiwania dla: deep eutectic solvent
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Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
PublikacjaThe importance of incorporating solvent polarization effects into the modeling of solvation processes has been well-recognized, and therefore a new generation of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches that accounts for this effect is desirable. We present a fully self-consistent, mutually polarizable QM/MM scheme using the AMOEBA force field, in which the total energy of the system is variationally minimized...
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Tagged images with bees
Dane BadawczeImages taken from bee hive with tagged bees. The images are prepared for training yolo5 deep neural network (supplied with the data).
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A procedure for the determination of dichloromethane and tetrachloroethene in water using pervaporation and gas chromatography
PublikacjaIn the present study, pervaporation was applied to the determination of tetrachloroethene (PCE) and dichloromethane (DCM) in liquid samples. PCE is the most commonly used solvent in dry-cleaning processes. PCE belongs to group 2A of carcinogens (probably carcinogenic to humans) according to the classification of the International Agency for Research on Cancer (IARC). DCM is also widely used as an industrial solvent for the purification...
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Environmental risk- based ranking of solvents by the combination of multimedia model and multi-criteria decision analysis
PublikacjaA novel procedure for assessing the environmental risk related to solvents emissions has been developed. The assessment of risk is based on hazard and exposure detailed investigations. The potential exposure related to different environmental phases is calculated with basic multimedia model, that gives the percentage distribution of solvent in environmental compartments as a result. Specific hazards– toxicological, environmental...
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Sol-gel derived lithium titanate powders measured by XPS method
Dane BadawczeFor sol-gel synthesis lithium acetate dehydrate from Alfa Aesar GmbH &Co and titanium (IV) butoxide 97% from Aldrich were used as reagents. Copper (II) nitrate from Alfa Aesar was used as a source of Cu dopant. It was added in the proper weight to get an x index equal 0, 0.1 and 0.2. In the first step lithium acetate and copper nitrate were dissolved...
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Analysis-by-synthesis paradigm evolved into a new concept
PublikacjaThis work aims at showing how the well-known analysis-by-synthesis paradigm has recently been evolved into a new concept. However, in contrast to the original idea stating that the created sound should not fail to pass the foolproof synthesis test, the recent development is a consequence of the need to create new data. Deep learning models are greedy algorithms requiring a vast amount of data that, in addition, should be correctly...
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
PublikacjaIn drug optimization calculations, the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method can be used to compute free energies of binding of ligands to proteins. The method involves the evaluation of the energy of configurations in an implicit solvent model. One source of errors is the force field used, which can potentially lead to large errors due to the restrictions in accuracy imposed by its empirical nature....
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Molecular basis of the osmolyte effect on protein stability: a lesson from the mechanical unfolding of lysozyme
PublikacjaOsmolytes are a class of small organic molecules that shift the protein folding equilibrium. For this reason, they are accumulated by organisms under environmental stress, and find applications in biotechnology where proteins need to be stabilized or dissolved. However, despite years of research, debate continues over the exact mechanisms underpinning the stabilizing and denaturing effect of osmolytes. Here, we simulated the mechanical...
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Unusual Influence of Fluorinated Anions on the Stretching Vibrations of Liquid Water
PublikacjaInfrared (IR) spectroscopy is a commonly used and invaluable tool in the studies of solvation phenomena in aqueous solutions. Concurrently, ab initio molecular dynamics (AIMD) simulations deliver the solvation shell picture at a molecular detail level and allow for a consistent decomposition of the theoretical IR spectrum into underlying spatial correlations. Here, we demonstrate how the novel spectral decomposition techniques...
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The dispersive micro-solid phase extraction method for MS-based lipidomics of human breast milk*
PublikacjaA simple and rapid microextraction method ensuring high lipidome coverage was developed for liquid chromatography mass spectrometry (LC-MS)-based lipidomics of human breast milk. The dispersive microsolid phase extraction (D-µ-SPE) technique, coupled with the design of experiment (DoE) method, enabled the study of the influence of several conditions (desorption solvent, stationary phase ratio, and sorption and desorption time)...
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Nowoczesne technologie uszczelniania wałów przeciwpowodziowych.
PublikacjaOpisano zastosowanie wąskoszczelinowych przesłon przeciwfiltracyjnych wykonywanych w technologii WIPS wibracyjnie iniektowana przesłona szczelinowa oraz DSM ( ang. deep soil mixing - mieszanie wgłębne gruntu). Przedstawiono przykłady zastosowania w Polsce.
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CLICK 'n' Sleep: Light-Switch Behavior of Triazole-Containing Tris(bipyridyl)ruthenium Complexes
PublikacjaA set of RuII complexes incorporating triazole subunits are presented. They show a solvent-dependent light-switch effect. Theoretical calculations revealed the excited states involved in the emission process. The findings are highly important for future design of light-switch sensors and suggest a severe restriction for functional photomolecular devices synthesized by CLICK chemistry.
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Thermgravimetric analysis (TGA) data of cement pastes containing pristine and silica-coated bismuth oxide and gadolinium oxide particles
Dane BadawczeThermogravimetric (TGA) data of cement pastes after 2, 7 and 28 days. Samples designations: Control, BG, BG-A and BG-B are associated with the specimen names in the associated publication.
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XPS study of the lithium titanate doped by copper
Dane BadawczeLithium titanate doped by copper was measured by X-ray photoemission spectroscopy. For sol-gel synthesis lithium acetate dehydrate from Alfa Aesar GmbH &Co and titanium (IV) butoxide 97% from Aldrich were used as reagents. Copper (II) nitrate from Alfa Aesar was used as a source of Cu dopant. It was added in the proper weight to get an x index equal...
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Low-frequency noise in ZrS3 van der Waals semiconductor nanoribbons
PublikacjaWe report the results of the investigation of low-frequency electronic noise in ZrS3 van der Waals semiconductor nanoribbons. The test structures were of the back-gated field-effect-transistor type with a normally off n-channel and an on-to-off ratio of up to four orders of magnitude. The current–voltage transfer characteristics revealed significant hysteresis owing to the presence of deep levels. The noise in ZrS3 nanoribbons...
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<i>N,N</i>'-diphenylthiourea acetone monosolvate
PublikacjaIn the title compound, C13H12N2S·C3H6O, the phenyl rings of the thiourea molecule are in syn and anti positions in relation to the C=S bond. Two molecules are connected by N-HS=C hydrogen bonds into a centrosymmetric dimer. An additional N-HO=C hydrogen bond to the acetone solvent molecule and some weak C-H interactions reinforce the crystal structure.
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Comparison of different extraction techniques of polychlorinated biphenyls from sediments samples.
PublikacjaIn this work, problems that may occur during determination of trace levels of polychlorinated biphenyls in sediment samples are described. Main error sources are connected with extraction of analytes prior to final determination. During model studies, polychlorinated biphenyls have been extracted from sedimentreference material (METRANAL 2) with the use of different solvents (dichloromethane, hexsane, and toluene); the process...
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Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP
PublikacjaDensity functional theory molecular dynamics (DFT-MD) provides an efficient framework for accurately computing several types of spectra. The major benefit of DFTMD approaches lies in the ability to naturally take into account the effects of temperature and anharmonicity, without having to introduce any ad hoc or a posteriori corrections. Consequently, computational spectroscopy based on DFT-MD approaches plays a pivotal role in...
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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
PublikacjaApparent 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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A review on homogeneous and heterogeneous catalytic microalgal lipid extraction and transesterification for biofuel production
PublikacjaExtracting lipids from microalgal biomass presents significant potential as a cost-effective approach for clean energy generation. This can be achieved through the chemical conversion of lipids to produce fatty acid methyl esters via transesterification. The extraction mainly involves free fatty acids, phospholipids, and triglycerides, and requires less energy, making it an attractive option for satisfying the growing demand for...
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Water currents in Głębinka Passage in late spring of 1975
Dane BadawczeData set contains the results of the field measurements of horizontal water currents carried out in the Głębinka Passage in Puck Bay (Southern Baltic, Poland) in 1975 by Department of Physical Oceanography (Institute Oceanography, University of Gdańsk). Głębinka Passage is a narrow strait playing crucial role in water exchange between shallow and deep...
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Experimental and Theoretical Screening for Green Solvents Improving Sulfamethizole Solubility
PublikacjaSolubility 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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Abdalraheem Ijjeh Ph.D. Eng.
OsobyThe primary research areas of interest are artificial intelligence (AI), machine learning, deep learning, and computer vision, as well as modeling physical phenomena (i.e., guided waves in composite laminates). The research interests described above are utilized for SHM and NDE applications, namely damage detection and localization in composite materials.
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Impact of Visual Image Quality on Lymphocyte Detection Using YOLOv5 and RetinaNet Algorithms
PublikacjaLymphocytes, a type of leukocytes, play a vital role in the immune system. The precise quantification, spatial arrangement and phenotypic characterization of lymphocytes within haematological or histopathological images can serve as a diagnostic indicator of a particular lesion. Artificial neural networks, employed for the detection of lymphocytes, not only can provide support to the work of histopathologists but also enable better...
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Experience-Oriented Knowledge Management for Internet of Things
PublikacjaIn this paper, we propose a novel approach for knowledge management in Internet of Things. By utilizing Decisional DNA and deep learning technologies, our approach enables Internet of Things of experiential knowledge discovery, representation, reuse, and sharing among each other. Rather than using traditional machine learning and knowledge discovery methods, this approach focuses on capturing domain’s decisional events via Decisional...
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Green Analytical Chemistry Approaches in Sample Preparation
PublikacjaThis chapter presents environmentally friendly solutions for sample preparation. Attention is focused on extraction techniques and the minimization of organic solvent consumption, as the large quantitiesused in analytical laboratories are a pressing environmental problem. Solventless sample preparation techniques, alternative solvents, mediated extractions are discussed. The principle of each technique isbriefly described, together...
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Paweł Burdziakowski dr inż.
Osobydr inż. Paweł Burdziakowski jest specjalista w zakresie fotogrametrii i teledetekcji lotniczej niskiego pułapu, nawigacji morskiej i lotniczej. Jest również licencjonowanym instruktorem lotniczym oraz programistą. Głównymi obszarami zainteresowania jest fotogrametria cyfrowa, nawigacja platform bezzałogowych oraz systemy bezzałogowe, w tym lotnicze, nawodne, podwodne. Prowadzi badania w zakresie algorytmów i metod poprawiających...
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Endometrioid adenocarcinoma, NOS - Female, 70 - Tissue image [2270630026314431]
Dane BadawczeThis is the histopathological image of CORPUS UTERI tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Endometrioid adenocarcinoma, NOS - Female, 70 - Tissue image [2270630026311781]
Dane BadawczeThis is the histopathological image of CORPUS UTERI tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Blue nevus, NOS - Female, 70 - Tissue image [7110729594544401]
Dane BadawczeThis is the histopathological image of SKIN tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Endometrioid adenocarcinoma, NOS - Female, 70 - Tissue image [2270630026311261]
Dane BadawczeThis is the histopathological image of CORPUS UTERI tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Endometrioid adenocarcinoma, NOS - Female, 70 - Tissue image [2270630026313931]
Dane BadawczeThis is the histopathological image of CORPUS UTERI tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Endometrioid adenocarcinoma, NOS - Female, 70 - Tissue image [2270630026315721]
Dane BadawczeThis is the histopathological image of CORPUS UTERI tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Endometrioid adenocarcinoma, NOS - Female, 70 - Tissue image [2270630026319161]
Dane BadawczeThis is the histopathological image of CORPUS UTERI tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Endometrioid adenocarcinoma, NOS - Female, 70 - Tissue image [2270630026319421]
Dane BadawczeThis is the histopathological image of CORPUS UTERI tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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The influence of intermolecular correlations on the infrared spectrum of liquid dimethyl sulfoxide
PublikacjaDimethyl sulfoxide (DMSO) is routinely applied as an excellent, water-miscible solvent and chemical reagent. Some of the most important data concerning its liquid structure were obtained using infrared (IR) spectroscopy. However, the actual extent of intermolecular correlations that connect the isolated monomer spectrum to the IR response of the bulk liquid is poorly studied thus far. Using ab initio molecular dynamics (AIMD) simulations,...
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Levels of 13 multi-class pesticide residues in Polish honeys determined by LC-ESI-MS/MS
PublikacjaLevels of 13 pesticides in 40 honey samples form Poland are reported. A rapid and sensitive method was developed for the LC-ESI-MS/MS determination of multi-class pesticide residues in honey samples. Liquid-liquid extraction (LLE) on a diatomaceous earth support (requiring the use of small amounts of organic solvent), followed by chromatographic separation on a C18 column and gradient elution were employed. The method quantifies...
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Structure of the interlayer between Au thin film and Si-substrate: Molecular Dynamics simulations
PublikacjaInteraction between 2, 3, 5 and 7 atomic layers of gold and a (111) silicon surface was investigated with the molecular dynamics simulation method. The simulation of the diffusion interaction between gold and silicon in the temperature range 425-925 K has been carried out. The peculiarities of the concentration changes of the interacting components and the atomic density at the boundary...
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Synthesis and physical properties of Sm2PdGe3 in a context of RE2PdGe3 family
PublikacjaIn this study, we present the crystallographic and magnetic characterization of a new intermetallic compound Sm2PdGe3, which was synthetized by a two stage method employing an eutectic alloy. The investigations carried out exhibited, that Sm2PdGe3 crystallize in AlB2-type structure with lattice parameters a = 4.2189(1) Å and c = 4.1031(2) Å. This compound can be classified as a cluster-glass with a spin freezing temperature Tf...
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Improved finite element method for flow, heat and solute transport of Prandtl liquid via heated plate
PublikacjaIn the current study, a vertical, 3D-heated plate is used to replicate the generation of heat energy and concentration into Prandtl liquid. We discuss how Dufour and Soret theories relate to the equations for concentration and energy. In order to see how efectively particles, interact with heat and a solvent, hybrid nanoparticles are used. It does away with the phenomena of viscous dissipation and changing magnetic felds. The motivation...
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Investigating Feature Spaces for Isolated Word Recognition
PublikacjaThe study addresses the issues related to the appropriateness of a two-dimensional representation of speech signal for speech recognition tasks based on deep learning techniques. The approach combines Convolutional Neural Networks (CNNs) and time-frequency signal representation converted to the investigated feature spaces. In particular, waveforms and fractal dimension features of the signal were chosen for the time domain, and...
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Federated Learning in Healthcare Industry: Mammography Case Study
PublikacjaThe paper focuses on the role of federated learning in a healthcare environment. The experimental setup involved different healthcare providers, each with their datasets. A comparison was made between training a deep learning model using traditional methods, where all the data is stored in one place, and using federated learning, where the data is distributed among the workers. The experiment aimed to identify possible challenges...
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Investigation of the vertical distribution of the sound speed of the Gulf of Gdansk in the years 2000-2010
PublikacjaThe conditions of the acoustic wave propagation in the southern Baltic are much more complex than in other shallow waters. In the typical shallow water, seasonal changes in acoustical conditions in the upper layer, of the depth of about 60-70 m, are observed. They are caused by variation of the annual meteorological conditions. Most often, in the deep water layer, acoustical conditions are stable throughout the year. However, in...
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THE ROLE OF INFERENCE IN MOBILE MEDICAL APPLICATION DESIGN
PublikacjaIn the early 21st century, artificial intelligence began to be used to process medical information. However, before this happened, predictive models used in healthcare could only consider a limited number of variables, and only in properly structured and organised medical data. Today, advanced tools based on machine learning techniques - which, using artificial neural networks, can explore extremely complex relationships - and...
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Arsenic concentrations in Baltic Sea sediments close to chemical munitions dumpsites
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Chemical Munitions Search & Assessment—An evaluation of the dumped munitions problem in the Baltic Sea
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Gold nanocubic structures agglomeration when put on conductive surfaces
Dane BadawczeThis dataset contains Dynamic EIS results obtained for the gold electrodes with non-functionalized gold nanocubes (AuNC) deposited at its surface. The deposition was the following: 2 uL of the solvent containing CTAB as the surfactant was put on the electrode and dried, the same procedure was applied 5 times. Afterward, the electrode was immersed in...
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Gold nanocubic structures agglomeration when put on conductive surfaces
Dane BadawczeThis dataset contains Dynamic EIS results obtained for the gold electrodes with non-functionalized gold nanocubes (AuNC) deposited at its surface. The deposition was the following: 2 uL of the solvent containing CTAB as the surfactant was put on the electrode and dried, the same procedure was applied 5 times. Afterward, the electrode was immersed in...
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Spectroscopic and photophysical properties of ZNTPP in a room temperature ionic liquid
PublikacjaThe steady-state absorption and emission spectra and the time-resolved Soret- and Q-band excited fluorescence profiles of the model metalloporphyrin, ZnTPP, have been measured in a highly purified sample of the common room temperature ionic liquid, [bmim][PF(6)]. S(2)-S(0) emission resulting from Soret-band excitation behaves in a manner completely consistent with that of molecular solvents of the same polarizability. The ionic...
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Analytical procedures for the determination of surfactants in environmental samples
PublikacjaBecause of their specific physical and chemical properties (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.In the...