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Search results for: LARGE-SCALE DFT
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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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Experiences from operation of various expansion devices in small scale ORC
PublicationThe main aim of this paper was to present various expansion devices for an application in the small scale ORC system. The investigations were carried out in two parallel directions. One direction was to design and construct a device dedicated to the analyzed ORC system. The second direction was to adapt existing expansion devices for the needs of the analyzed ORC system. Four various devices were described and presented together...
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Modelization of Nutrient Removal Processes at a Large WWTP Using a Modified ASM2d Model
PublicationThe biodegradation of particulate substrates starts by a hydrolytic stage. Hydrolysis is a slow reaction and usually becomes the rate limiting step of the organic substrates biodegradation. The objective of this work was to evaluate a novel hydrolysis concept based on a modification of the activated sludge model (ASM2d) and to compare it with the original ASM2d model. The hydrolysis concept was developed in order to accurately...
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Application of Regression Line to Obtain Specified Number of Points in Reduced Large Datasets
PublicationModern measurement techniques like scanning technology or sonar measurements, provide large datasets, which are a reliable source of information about measured object, however such datasets are sometimes difficult to develop. Therefore, the algorithms for reducing the number of such sets are incorporated into their processing. In the reduction algorithms based on the...
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Integrated plant-wide modelling for evaluation of the energy balance and greenhouse gas footprint in large wastewater treatment plants
PublicationModern wastewater treatment plants (WWTPs) should maintain a balance between three combined sustainability criteria, including effluent quality, energy performance and greenhouse gas (GHG) emissions. All of these criteria were considered in the integrated plant-wide model developed in this study. The proposed model incorporates new features, including: (i) the addition of associated facilities to the overall energy balance and...
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Wave Method for Structural Health Monitoring: Testing Using Full-Scale Shake Table Experiment Data
PublicationAn algorithm of the wave method for structural health monitoring (SHM) is tested and calibrated using shake table experiment data of a full-scale, seven-story, reinforced-concrete building slice. The method is based on monitoring changes in the velocity of waves propagating vertically through the structure, identified by least-squares (LSQ) fit of beam models. The experiment was conducted by a team from the University of California,...
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Distillery Fusel Oil as an Alternative Carbon Source for Denitrification – from Laboratory Experiments to Full-Scale Applications
PublicationIndustrial waste products may be a viable alternative to commercial external carbon sources, such as ethanol. In this study, the properties of fusel oil (distillery waste product) were investigated in terms of temperature dependency of denitrification, acclimation period, and the effects on NO2-N and PO4-P behavior. Furthermore, results obtained during three different full-scale trials were used to verify similarities and differences...
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Full-scale CFD simulations for the determination of ship resistance as a rational, alternative method to towing tank experiments
PublicationResults of ship resistance predictions obtained from towing tank experiments are affected by the method used to extrapolate from a model scale to a ship scale. Selection of method to determine a form factor is subjective and the extrapolation method is accurate for typical hull forms. For innovative hull forms the proper method for calculating the form factor is questionable. Moreover, the influence of the extrapolation method...
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Application of virtual gate for counting people participating in large public events
PublicationThe concept and practical application of the developed algorithm forpeople counting in crowded scene is presented. The aim of the work is to estimatethe number of people passing towards entrances of a large sport hall. Thedetails of implemented the Virtual Gate algorithm are presented. The video signalfrom the camera installed in the building constituted the input for the algorithm.The most challenging problem was the unpredicted...
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Extending loophole-free nonlocal correlations to arbitrarily large distances
PublicationQuantum theory allows spatially separated observers to share nonlocal correlations, which enable them to accomplish classically inconceivable information processing and cryptographic feats. However, the distances over which nonlocal correlations can be realized remain severely limited due to their high fragility to noise and high threshold detection efficiencies. To enable loophole- free nonlocality across large distances, we introduce...
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Reaction of aniline with ammonium persulphate and concentrated hydrochloric acid: Experimental and DFT studies
PublicationIn this paper, the reaction of aniline with ammonium persulphate and concentrated HCl was studied. As a result of our experimental studies, 2,4,6-trichlorophenylamine was identified as the main product. This shows that a high concentration of HCl does not favour oxidative polymerisation of phenylamine, even though the ammonium persulphate/HCl system is widely used in polyaniline synthesis. On the basis of the experimental data...
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Filtr ułamkowoopóźniający o przestrajanej szerokości pasma realizowany w dziedzinie DFT
PublicationW pracy zaproponowano implementację filtrów ułamkowoopóźniających o zmiennym opóźnieniu i szerokości pasma, bazującą na dyskretnych charakterystykach częstotliwościowych. Użycie zaproponowanych charakterystyk i struktury z próbkowaniem w dziedzinie częstotliwości pozwala na wydajną numerycznie implementację takiego filtru. Ponieważ zaproponowane charakterystyki są równoważne projektowaniu filtrów ułamkowoopóźniających za pomocą...
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DFT study of low-energy electron interaction with pyridine, pyrazine and their halo derivatives
PublicationIn this work, the density functional theory with B3LYP hybrid functional was employed to calculate quantities useful for estimating the behavior of pyridine, pyrazine and their derivatives monosubstituted with Cl or Br atom, when exposed to low-energy electron impact. Vertical electron affinities obtained in several Pople basis sets and in aug-cc-pVTZ basis set are reported. Although some of the investigated molecules do not form...
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Distillery Fusel Oil as an Alternative Carbon Source for Denitrification – from Laboratory Experiments to Full-Scale Applications
PublicationIndustrial waste products may be a viable alternative to commercial external carbon sources. In this study, the properties of fusel oil (distillery waste product) were investigated in terms of temperature dependency of denitrification and acclimation period. Furthermore, results obtained during three different full-scale trials were used to verify similarities and differences with the results obtained under laboratory-scale conditions....
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Efficiency of service recovery in scale-free optical networks under multiple node failures
PublicationIn this paper we examine the properties of scale-free networks in case of simultaneous failures of two networknodes. Survivability assumptions are as follows: end-to-end path protection with two node-disjoint backup pathsfor each working path. We investigate three models of scale-free networks generation: IG, PFP and BA.Simulations were to measure the lengths of active and backup paths and the values of service recovery time.We...
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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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BODIPY‐Perylene Charge Transfer Compounds; Sensitizers for Triplet‐Triplet Annihilation Up‐conversion
PublicationBODIPY heterochromophores, asymmetrically substituted with perylene and/or iodine at the 2 and 6 positions were prepared and investigated as sensitizers for triplet-triplet annihilation up conversion (TTA-UC). Single-crystal X-ray crystallographic analyses show that the torsion angle between BODIPY and perylene units lie between 73.54 and 74.51, though they are not orthogonal. Both compounds show intense, charge transfer absorption...
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Geometry optimization of steroid sulfatase inhibitors - the influence on the free binding energy with STS
PublicationIn the paper we review the application of two techniques (molecular mechanics and quantum mechanics) to study the influence of geometry optimization of the steroid sulfatase inhibitors on the values of descriptors coded their chemical structure and their free binding energy with the STS protein. We selected 22 STS-inhibitors and compared their structures optimized with MM+, PM7 and DFT B3LYP/6–31++G* approaches considering separately...
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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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Chiral and achiral crystals, charge-assisted hydrogen-bond patterns and self-organization of selected solid diaminium thiosulfates
PublicationAbstract A series of diaminium thiosulfates, derivatives of diamines: NH2CH2CH(CH3)NH2 (1) and NH2(CH2)nNH2, n = 3-6 (2-5 respectively)and thiosulfuric acid were prepared and their structures determined by crystal X-ray diffraction analysis. Compounds 1, 2 and 4 turned out to be hydrates. The crystal structure of 1,2-proylenediaminium thiosulfate is chiral and exhibits spontaneous resolution. Crystals for both enantiomers...
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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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The Reactivity of Phosphanylphosphinidene Complexes of Transition Metals Toward Terminal Dihaloalkanes
PublicationThe reactivities of phosphanylphosphinidene complexes [(DippN)2W(Cl)(η2-P−PtBu2)]− (1), [(pTol3P)2Pt(η2- P=PtBu2)] (2), and [(dppe)Pt(η2-P=PtBu2)] (3) toward dihaloalkanes and methyl iodide were investigated. The reactions of the anionic tungsten complex (1) with stochiometric Br(CH2)nBr (n = 3, 4, 6) led to the formation of neutral complexes with a tBu2PP(CH2)3Br ligand or neutral dinuclear complexes with unusual tetradentate...
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Efficacious Alkaline Copper Corrosion Inhibition by a Mixed Ligand Copper(II) Complex of 2,2′-Bipyridine and Glycine: Electrochemical and Theoretical Studies
PublicationA mixed ligand copper(II) complex, namely, [Cu(BPy)(Gly)Cl]⋅2H2O (CuC) (BPy=2,2′-bipyridine and Gly=glycine), was synthesized and characterized. The synthesized CuC complex was tested as inhibitor to effectively mitigate the corrosion of copper in alkaline solutions using the linear sweep voltammetry (LSV) and linear polarization resistance (LPR) techniques. For the sake of comparison, such two D.C. electrochemical techniques were...
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Amides as models to study the hydration of proteins and peptides — spectroscopic and theoretical approach on hydration in various temperatures
PublicationInteractions with water are one of the key factors which determine protein stability and activity in aqueous solutions. However, the protein hydration is still insufficiently understood. N-methylacetamide (NMA) is regarded as a minimal part of the peptide backbone and the relative simplicity of its structure makes it a good model for studies on protein–water interactions. In this paper, the influence of NMA and N,N-dimethylacetamide...
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Impedimetric sensing of α-amino acids driven by micro-patterned 1,8-Diazafluoren-9-one into titania- boron- doped maze-like nanocarbons
PublicationThe development of impedimetric, non-faradaic label-free sensors for the detection of α-amino acids constitutes a trailblazing technology for the fast and inexpensive quantification of such biomarkers. Since α-amino acids, such as glycine and sarcosine, are basic constituents in biological processes, a variation in their concentration may be an indicator of cardiovascular diseases and metabolic disorders or neurological conditions....
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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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Numerical modeling of the combustion in a lab-scale pulverized-coal fired combustion chamber
PublicationThis work presents results of numerical modeling of the combustion process inside a lab-scale drop-tube chamber, designed to investigate the slagging properties of the flue ashes, created through the solid fuel firing. Interaction between turbulence and chemistry is accounted by use of probability density function (PDF). FLUENT inputs for non-premixed combustion chemistry modeling are defined. A discrete second phase of the coal...
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Numerical modeling of the combustion in a lab-scale pulverized-coal fired combustion chamber
PublicationThis work presents results of numerical modeling of the combustion process inside a lab-scale drop-tube chamber, designed to investigate the slagging properties of the flue ashes, created through the solid fuel firing. Interaction between turbulence and chemistry is accounted by use of probability density function (PDF). FLUENT inputs for non-premixed combustion chemistry modeling are defined. A discrete second phase of the coal...
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The Simulation of Activated Sludge System for Optimization of Predictive Aeration at Large WWTP
PublicationEffective use of biodegradable substrates as an internal carbon sources (ICS) for denitrification and EBPR and predicting performance of aeration systems during nitrification in activated sludge bioreactors, may be useful in realization the sustainable development by potentially saving energy consumption at WWTPs. A large number of WWTPs use activated sludge systems with an integrated removal of carbon, nitrogen and phosphorus...
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Vessel Energy Requirement Prediction from Acceleration Stage Towing Tests on Scale Models
PublicationOne of the most crucial tasks for naval architects is computing the energy required to meet the ship’s operational needs. When predicting a ship’s energy requirements, a series of hull resistance tests on a scale model vessel is carried out in constant speed stages, while the acceleration stage measurements are ignored. Another important factor in seakeeping analysis is the ship’s hydrodynamic added mass. The second law of dynamics...
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Comparative Study of Machining Technology Selection to Manufacture Large-Size Components of Offshore Constructions
PublicationThe focus of this paper is on process planning for large parts manufacture in systems of definite process capabilities, involving the use of multi-axis machining centres. The analysis of machining heavy mechanical components used in off-shore constructions has been carried out. Setup concepts applied and operation sequences determined in related process plans underwent studies. The paper presents in particular a reasoning approach...
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Thermal utilization of meat-and-bone meal using the rotary kiln pyrolyzer and the fluidized bed boiler – The performance of pilot-scale installation
PublicationThermal utilization of meat-and-bone meal (MBM) is subject to stringent regulations that are meant to provide elimination of any potential pathogens. Incineration as well as other possible routes for thermal conversion of MBM are still at the research state. The universal technology was developed that allows to combust various types of waste organic materials, including animal waste, municipal solid waste and sludge, mixed at any...
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From Regenerative Buildings to Regenerative Urban Projects: Design frameworks to scale up within the area of regenerative practice
PublicationIn this chapter, a discussion will be presented of design frameworks and assessment tools that are useful for boosting the scale jumping of regenerative design practices and the paradigm shift. Our main objectives will be to identify existing design and assessment frameworks, to describe the way they work and how they can contribute to scale-jumping regenerative design, as well as to identify shortcomings and opportunities. We...
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Marking large amounts of student assignments
PublicationTechnologies offer plenty of possibilities to prepare individual remote online tasks for students. This gives a lot of space to search for ways to overcome the challenges, one of them being grading a high volume of student--generated content. The paper surveys the author’s experience with various forms of student e-activities and various forms of grading.
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Investigation method of large-volume tire with mobile test rig
PublicationThe goal of this research is to develop the tire test method and mobile tire test rig. The test rig enables measurement of tire properties as stiffness and viscous damping in vertical direction, and tire–ground characteristics on the asphalt rigid surface. The tire-ground characteristics are measured by force and a torque measurement hub. The design, calibration and the algorithm for calculating the forces in the wheel center are...
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Improvement of ships seakeeping performance by application of the Full-scale CFD simulations – case study
PublicationThe ship’s fuel economy is increasingly important. The paper presents the effect of redesigning a case study ship for increasing seakeeping performance. Selected wave parameters reflects very difficult operational con-ditions existing on the North Sea and the Baltic Sea. The analyzed variants of a case study ship represent the latest developments of modern hull forms. The concepts similar to V-shaped bulbous bow, X-bow, X-aft,...
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On the Possibilities of Decreasing Power Loss in Large Tilting Pad Thrust Bearings
PublicationJournal Menu About this Journal Abstracting and Indexing Aims and Scope Article Processing Charges Articles in Press Author Guidelines Bibliographic Information Citations to this Journal Contact Information Editorial Board Editorial Workflow Free eTOC Alerts Publication Ethics Submit a Manuscript Table of Contents Abstract Full-Text PDF Full-Text HTML...
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A pore-scale thermo–hydro-mechanical model for particulate systems
PublicationA pore scale numerical method dedicated to the simulation of heat transfer and associated thermo–hydro-mechanical couplings in granular media is described. The proposed thermo–hydro-mechanical approach builds on an existing hydromechanical model that employs the discrete element method for simulating the mechanical behavior of dense sphere packings and combines it with the finite volume method for simulating pore space fluid flow...
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Coupling transformation of carbon, nitrogen and sulfur in a long-term operated full-scale constructed wetland
PublicationThe coupling transformation of carbon, nitrogen and sulfur compounds has been studied in lab-scale and pilot-scale constructed wetlands (CWs), but few studies investigated full-scale CW. In this study, we used batch experiments to investigate the potentials of carbon, nitrogen and sulfur transformation in a long-term operated, full-scale horizontal subsurface flow wetland. The sediments collected from the HSFW were incubated for...
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PERFORMANCE OF ENDOSCOPIC IMAGE ANALYSIS ALGORITHMS IN LARGE BOWEL VIDEOS PROCESSING
PublicationComputer-assisted endoscopy is a rapidly developing eld of study. Many image anal- ysis algorithms exist, achieving very high rates of eciency at processing single endoscopic images. However, most of them were never tested in processing real-life endoscopic videos. In the article such tests of 16 endoscopy image analysis algorithms are presented and dis- cussed. Tests were performed on two real-life endoscopic videos of a human...
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Polish Version of Organizational Justice Scale
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Survivability analysis of scale-free networks
PublicationPraca dotyczy aspektów złośliwej kompromitacji stacji sieciowych poprzez epidemie wirusów komputerowych oraz ataki hackerskie. Opisano nowy autorski model analizy przeżywalności atakowanych sieci bezskalowych i ocenę metod zabezpieczeń. Pokazano wyniki modelowania efektywności środków powstrzymujących epidemie wirusów, polityk filtracji w ścianach ogniowych, efektywności blokowania adresów. Wszystkie wyniki są oryginalne i publikowane...
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Scale effects in cavitation erosion of materials
PublicationW pracy przedstawiono wpływ wielkości objętości erodowanego materiału na przebieg krzywych erozyjnych. Przedstawiono również niektóre wyniki Międzynarodowego Testu Kawitacyjnego.
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Modeling the Effects of Slowly Biodegradable Substrate at Large WWTP in Northern Poland
PublicationThe essential study was divided into two parts: experimental investigation and mathematical modeling using special platform to computer simulations. In the first part of research an innovative measurement procedure for an indirect determination of the effect of biodegradable particulate and colloidal Xs substrate was developed and implemented. The results of laboratory tests were used futher to verify the mechanism of the hydrolysis...
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Effect of the Presence of the Lifting Pocket on The THD Performance of a Large Tilting-Pad Thrust Bearing
PublicationIn this paper, an attempt was taken to study the effect of the lifting pocket on THD performance of a large tilting-pad thrust bearing of Itaipu power plant. B3earing performance was evaluated including recess shape for several cases of its depth. The results show, that hydrostatic recess changes calculated bearing properties quite significantly, especially in the vicinity of the pocket
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Disinfection characteristics of an advanced rotational hydrodynamic cavitation reactor in pilot scale
PublicationHydrodynamic cavitation is a promising technique for water disinfection. In the present paper, the disinfection characteristics of an advanced hydrodynamic cavitation reactor (ARHCR) in pilot scale were studied. The effects of various flow rates (1.4–2.6 m3/h) and rotational speeds (2600–4200 rpm) on the removal of Escherichia coli (E. coli) were revealed and analyzed. The variation regularities of the log reduction and reaction...
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Coarse-grained simulation - an efficient approach for studying motions of large proteins
PublicationOne of the most important challenges in performing Molecular Dynamics (MD) simulations of large protein complexes is to accommodate the model accuracy and the simulation timescale. Hitherto, for the most relevant dynamics of protein aggregates in an explicit aqueous environment, the timescale reachable for the all-atoms simulations is of hundreds of nanoseconds. This range is four to six orders of magnitude smaller than processes...
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Structural studies of methyl brevifolincarboxylate in solid state by means of NMR spectroscopy and DFT calculations
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Psychometric properties of the polish version of the job-related affective well-being scale
PublicationObjectives: The aim of this study was to verify psychometric properties of the Polish version of the Job-related Affective Well-being Scale (JAWS). Specifically, theoretical 4-factor structure (based on the dimensions of pleasure and arousal) and reliability of the original – 20-item JAWS (van Katwyk et al., 2000) and the shortened – 12-item (Schaufeli and Van Rhenen, 2006) versions were tested. Material and Methods: Two independent...
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An Improved Method of Minimizing Tool Vibration during Boring Holes in Large-Size Structures
PublicationThe paper presents a thoroughly modified method of solving the problem of vibration suppression when boring large-diameter holes in large-size workpieces. A new approach of adjusting the rotational speed of a boring tool is proposed which concerns the selection of the spindle speed in accordance with the results of the simulation of the cutting process. This streamlined method focuses on phenomenological aspects and involves the...