Filtry
wszystkich: 4680
wybranych: 3996
-
Katalog
- Publikacje 3996 wyników po odfiltrowaniu
- Czasopisma 218 wyników po odfiltrowaniu
- Konferencje 4 wyników po odfiltrowaniu
- Wydawnictwa 1 wyników po odfiltrowaniu
- Osoby 177 wyników po odfiltrowaniu
- Projekty 3 wyników po odfiltrowaniu
- Kursy Online 61 wyników po odfiltrowaniu
- Wydarzenia 6 wyników po odfiltrowaniu
- Dane Badawcze 214 wyników po odfiltrowaniu
Filtry wybranego katalogu
wyświetlamy 1000 najlepszych wyników Pomoc
Wyniki wyszukiwania dla: QUANTUM CHEMICAL SIMULATIONS
-
Comparative 3D DEM simulations of sand–structure interfaces with similarly shaped clumps versus spheres with contact moments.
PublikacjaThree-dimensional simulations of a monotonic quasi-static interface behaviour between initially dense cohesionless sand and a rigid wall of different roughness during tests in a parallelly guided direct shear test under constant normal stress are presented. Numerical modelling was carried out by the discrete element method (DEM) using clumps in the form of convex non-symmetric irregularly shaped grains. The clumps had an aspect...
-
Dynamic Formation and Breaking of Disulfide Bonds in Molecular Dynamics Simulations with the UNRES Force Field
Publikacja -
Physical-chemical processes of diamond grinding
Publikacja -
Chemical composition analysis and authentication of whisky
PublikacjaW pracy przedstawiono informacje dotyczące porównania różnych rodzajów whisky i innych napojów alkoholowych, identyfikacji różnych rodzajów whisky, oceny jakości i potwierdzania autentyczności whisky. Ponadto w pracy omówiono różne techniki stosowane w analizie whisky, takie jak gazową i cieczową chromatografię z różnymi detektorami (FID, AED, UV-vis), nos elektroniczny, spektrometrię absorpcji atomowej i spektrometrię mas. Ponadto...
-
Chemical Quality of Bottled Waters: A Review
PublikacjaBottled water has become very popular for quenching thirst and as a dietary (mineral) supplement. Theplethora of natural mineral waters precludes any unequivocal system of classification, which makes it difficult for theconsumer to choose a water with properties that suits him/her exactly. The ever-increasing popularity of bottled watersmeans that it is of the utmost importance to determine not only their mineral content, but above...
-
Triplet Formation and Triplet‐Triplet Annihilation Upconversion in Iodine Substituted Non‐Orthogonal BODIPY‐Perylene Dyads
PublikacjaBODIPY-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...
-
BODIPY‐Perylene Charge Transfer Compounds; Sensitizers for Triplet‐Triplet Annihilation Up‐conversion
PublikacjaBODIPY 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...
-
Electronic conductivity in the SiO2-PbO-Fe2O3 glass containing magnetic nanostructures
PublikacjaThe linear impedance spectra of iron–silicate–lead glass samples were measured in the frequency range from 1 MHz to 1 MHz and in the temperature range from 153 K to 423 K. The structure was investigated by means of XRD and atomic force microscopy. Local electrical and magnetic properties of the samples were tested with the aid of electrostatic force microscopy (EFM) and magnetic force microscopy (MFM). The obtained results show...
-
Hybrid P3HT: PCBM/GaN nanowire/Si cascade heterojunction for photovoltaic application
PublikacjaPoly(3-hexylthiophene) (P3HT) and phenyl-C61-butyric acid methyl ester (PCBM) are commonly used for the fabrication of organic photovoltaics (OPV). Efficiency limitations of OPVs could be circumvented by incorporation of inorganic nanostructures into organic blends. Again, integration of organic solar cells with well-developed silicon photovoltaic technology is ultimately desirable. In present work, GaN nanowires with diameters...
-
Catalytic Mechanism of Non-Target DNA Cleavage in CRISPR-Cas9 Revealed by Ab Initio Molecular Dynamics
PublikacjaCRISPR-Cas9 is a cutting-edge genome editing technology, which uses the endonuclease Cas9 to introduce mutations at desired sites of the genome. This revolutionary tool is promising to treat a myriad of human genetic diseases. Nevertheless, the molecular basis of DNA cleavage, which is a fundamental step for genome editing, has not been established. Here, quantum–classical molecular dynamics (MD) and free energy methods are used...
-
Chip suction system in circular sawing machine: empirical research and computational fluid dynamics numerical simulations
PublikacjaThe experimental analysis of the wood chip removing system during its redesigning in the existing sliding table circular saw and computational fluid dynamic (CFD) numerical simulations of the air flow process is presented in the paper. The attention was focused on the extraction hood and the bottom shelter of the actual existing system. The main aim was to perform experimental research on the pressure distribution inside the...
-
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...
-
Bacterial presence in polar regions associated with environment modification by chemical compounds including contaminants
PublikacjaMicrobes are omnipresent and diverse members of all biological communities. In marine and freshwater ecosystems, microorganisms form the base of the food chain supporting higher trophic levels. Even though, microbes generally are thought to live in warm regions of Earth, many of them develop in cold climates. Polar regions remain relatively protected from widespread anthropogenic disturbances, which is a consequence of its remoteness...
-
Phytoplankton communities of polar regions–Diversity depending on environmental conditions and chemical anthropopressure
PublikacjaThe polar regions (Arctic and Antarctic) constitute up to 14% of the biosphere and offer some of the coldest and most arid Earth's environments. Nevertheless several oxygenic phototrophs including some higher plants, mosses, lichens, various algal groups and cyanobacteria, survive that harsh climate and create the base of the trophic relationships in fragile ecosystems of polar environments. Ecosystems in polar regions are characterized...
-
Recent Progress on Hydrogen Storage and Production Using Chemical Hydrogen Carriers
PublikacjaDepleting fossil fuel resources and anthropogenic climate changes are the reasons for the intensive development of new, sustainable technologies based on renewable energy sources. One of the most promising strategies is the utilization of hydrogen as an energy vector. However, the limiting issue for large-scale commercialization of hydrogen technologies is a safe, efficient, and economical method of gas storage. In industrial practice,...
-
Effect of applied standard wood machining fluid on colour and chemical composition of the machined wood surface
PublikacjaAppropriate monitoring of wood machining processes is a key issue to ensure the expected quality of the processed wood, expected efficiency and minimize energy consumption of production processes. A new trend is the design of environmentally friendly machining fluids. In this paper, as a preliminary study in this field, the effect of applied standard wood machining fluid on changes in the colour and chemical composition of the...
-
Enzymatic and Chemical Cross-Linking of Bacterial Cellulose/Fish Collagen Composites—A Comparative Study
PublikacjaThis article compares the properties of bacterial cellulose/fish collagen composites (BC/Col) after enzymatic and chemical cross-linking. In our methodology, two transglutaminases are used for enzymatic cross-linking—one recommended for the meat and the other proposed for the fish industry—and pre-oxidated BC (oxBC) is used for chemical cross-linking. The structure of the obtained composites is characterized by scanning electron...
-
Green TPUs from Prepolymer Mixtures Designed by Controlling the Chemical Structure of Flexible Segments
PublikacjaThis study concerns green thermoplastic polyurethanes (TPU) obtained by controlling the chemical structure of flexible segments. Two types of bio-based polyether polyols—poly(trimethylene glycol)s—with average molecular weights ca. 1000 and 2700 Da were used (PO3G1000 and PO3G2700, respectively). TPUs were prepared via a two-step method. Hard segments consisted of 4,4?- diphenylmethane diisocyanates and the bio-based 1,4-butanodiol...
-
Optical and chemical characterization of thin TiNx films deposited by DC-magnetron sputtering
PublikacjaThin titanium nitride (tinx) films were deposited on silicon substrates by means of a reactive dc-magnetron plasma. Layers were synthesized under various conditions of discharge power and nitrogen flows in two operation modes of the magnetron (the so-called "balanced" and "unbalanced" modes). The optical constants of the tinx films were investigated by spectroscopic ellipsometry (se). X-ray photoelectron spectroscopy (xps) was...
-
Study of Phase and Chemical Composition of Bi1-xNdxFeO3 Powders Derived by Pressureless Sintering
PublikacjaIn the present paper studies on Bi1xNdxFeO3 for x =0.1-0.4 are reported. The mixed oxide method followed with pressureless sintering was employed for ceramics fabrication. Thermal behavior of stoichiometric mixtures of simple oxide powders, viz. Bi2O3, Nd2O3 and Fe2O3 was studied by simultaneous thermal analysis. It was found that with an increase in neodymium content the weight loss increased from 0.75% to 3.16% for x =0.1 and...
-
Long‐time scale simulations of virus‐like particles from three human‐norovirus strains
PublikacjaThe dynamics of the virus like particles (VLPs) corresponding to the GII.4 Houston, GII.2 SMV, and GI.1 Norwalk strains of human noroviruses (HuNoV) that cause gastroenteritis was investigated by means of long-time (about 30 μs in the laboratory timescale) molecular dynamics simulations with the coarse-grained UNRES force field. The main motion of VLP units turned out to be the bending at the junction between the P1 subdomain (that...
-
Non-Coaxially Rotating Motion in Casson Martial along with Temperature and Concentration Gradients via First-Order Chemical Reaction
PublikacjaThe effect of non-coaxial rotation on the transport of mass subjected to first-order chemical reaction is studied analytically. The effects of thermal radiation, buoyancy, constructive and destructive chemical reactions along with Casson fluid in rotating frame are discussed. Time evolution of primary and secondary velocities, energy and solute particles are analyzed. The behavior of flow under the variation of intensity of magnetic...
-
Chemical, thermal and laser processes in recycling of photovoltaic silicon solar cells and modules
PublikacjaIn recent years, photovoltaic power generation systems have been gaining unprecedented attention as an environmentally beneficial method to solve the energy problem. From the economic point of view the pure silicon, which can be recapture from the used cells, is the most important material due to its cost and shortage. In the paper selected methods of used or damaged module and cells recycling and experimental results are presented....
-
The optimized Rayleigh–Ritz scheme for determining the quantum-mechanical spectrum
Publikacja -
Correlation and Entanglement in Elliptically Deformed Two-Electron Quantum Dots
Publikacja -
On entaglement distillation and quantum error correction of unknown states and channels.
PublikacjaBadano niezmienniczości splątania kwantowego oraz pojemności kwantowego kanału ze względu na ewentualną utratę informacji o pojedynczej kopii kwantowego stanu. Pokazano, że jeżeli dany kwantowy kanał ma pewne pojemności niezerowe, to odpowiadające mu stany posiadają niezerowe destylowalne splątanie. Postawiono pewne otwarte problemy dotyczące destylowalności splątania.
-
On the distillation of cryptographic key from multipartie entangled quantum states
PublikacjaCelem pracy było uzupełnienie ogólnego paradygmatu destylacji bezpiecznego klucza kryptograficznego z dwucząstkowych stanów splątanych, a w szczegolności znalezienie nowych konstrukcji stanów kwantowych o splątaniu związanym z niezerowym destylowanym kluczem kryptograficznym. Kolejnym celem pracy było uogólnienie powyższego paradygmatu dwucząstkowego na przypadek wielu cząstek. W szczególności sformułowanie definicji wielocząstkowych...
-
Quantum states representing perfectly secure bits are always distillable
PublikacjaW pracy pokazano, że ostatnio wprowadzone stany kwantowe reprezentujące perfekcyjnie bezpieczny bit klucza kryptograficznegooraz ich wielocząstkowe i wielowymiarowe uogólnienia zawsze reprezentują destylowalne splątanie. Podano ograniczenia dolne na wielkość destylowalnego splątania. Ponadto podano alternatywny dowód faktu, że koszt splątania jest ograniczeniem górnym na wielkość destylowalnego klucza kryptograficznego w dwucząstkowym...
-
The issues of quantum in empirical research on machines and other power systems
PublikacjaW pracy uzasadniono, że w badaniach naukowych systemów empirycznych, zwłaszcza maszyn jak również i innych urządzeń energetycznych, należy uwzględnić istniejącą w ich eksploatacji przypadkowość i nieprzewidywalność zdarzeń. Nawiązano do osiągnięć mechaniki kwantowej wskazując na wynikający z nich postulat, że wielkości nazywane komplementarnymi, mają istotną własność, która polega na tym, że niemożliwy jest jednoczesny i zarazem...
-
Imitating Quantum Probabilities: Beyond Bell’s Theorem and Tsirelson Bounds
PublikacjaLocal hidden-variable model of singlet-state correlations discussed in M. Czachor, Acta Phys. Polon. A 139, 70, is shown to be a particular case of an infinite hierarchy of local hidden-variable models based on an infinite hierarchy of calculi. Violation of Bell-type inequalities can be interpreted as a `confusion of languages' problem, a result of mixing different but neighboring levels of the hierarchy. Mixing of non-neighboring...
-
The Effect of Sterols on Amphotericin B Self-Aggregation in a Lipid Bilayer as Revealed by Free Energy Simulations
PublikacjaAmphotericin B (AmB) is an effective but toxic antifungal drug, known to increase the permeability of the cell membrane, presumably by assembling into transmembrane pores in a sterol-dependent manner. The aggregation of AmB molecules in a phospholipid bilayer is, thus, crucial for the drug’s activity. To provide an insight into the molecular nature of this process, here, we report an atomistic molecular dynamics simulation study...
-
Novel strategies to enhance hydrodynamic cavitation in a circular venturi using RANS numerical simulations
PublikacjaHydrodynamic cavitation is a popular advanced oxidation technique and it has received wide range of applications from waste water treatment to the nanoparticles synthesis in recent years. The enhancement of the intensity of the hydrodynamic cavitation is always been an emerging field of research. Within this framework, we have proposed and investigated three distinct strategies to enhance the intensity of cavitation in a circular...
-
Computer simulations of hearing aid acoustical system performance
Publikacja -
Application of Numerical Simulations on 10GN2MFA Steel Multilayer Welding
Publikacja -
Numerical Simulations of X22CrMoV12-1 Steel Multilayer Welding
Publikacja -
Heat Source Models in Numerical Simulations of Laser Welding
Publikacja -
NUMERICAL SIMULATIONS OF GAP FLOW ABOVE ROTATING DISK
PublikacjaA rotating disk can be considered a basic configuration for the investigati ons of the impact of various conditions on the flow through the clearance between the s hrouded turbine blade and the casing. Numerical calculations using Fine/Turbo Numeca were conducted to examine the influence of the rotational velocity and the pressure differ ence across the disk on the flow conditions, especially the mass flow through the clearance....
-
Broken-dam simulations using Smoothed Particle Hydrodynamics
Publikacja -
Molecular dynamics simulations of ultraprecision machining of fcc monocrystals
PublikacjaArtykuł zawiera wyniki wielkoskalowych symulacji dynamiczno-molekularnych ultraprecyzyjnego skrawania monokryształów metali niedeformowalnym narzędziem. Zmiennymi parametrami symulacji były: szybkość i głębokość skrawania, temperatura, orientacja krystalograficzna skrawanego kryształu oraz kształt narzędzia.Analizie poddano zmiany strukturalne w obrabianym materiale.
-
A concept of heterogeneous numerical model of concrete for GPR simulations
PublikacjaThe Ground Penetrating Radar (GPR) method, which is increasingly being used in the non-destructive diagnostics of reinforced concrete structures, often needs more accurate interpretation tools for analysis of experimental data. Recently, there has been growing interest in developing of various numerical models for exhaustive understanding of GPR data. This paper presents the concept of a heterogeneous numerical model of concrete,...
-
CFD Simulations and Tests of a Prototype Flow Control Valve
PublikacjaIn this paper a prototype of a flow control valve is described and numerically simulated. The flow control valve is used in hydraulic systems to maintain constant fluid flow despite changing loads of a receiver. The standard construction of this type of valves is modified mainly by eliminating the spring. The prototype consists the hydrostatically unloaded throttle valve and pressure ratio valve substituting pressure difference...
-
Discrete simulations of a triaxial compression test for sand by DEM.
PublikacjaArtykuł przedstawia wyniki symulacji dyskretnych dla ściskania trójosiowego stosując metodę elementów dyskretnych DEM. Symulacje wykonano dla piasku. Zastosowano kuli z momentami kontaktu do symulacji kształtu ziaren. Przeprowadzono analizy dla różnych zmiennych parametrów: średnica piasku, krzywa uziarnienia, kształt ziaren, wymiary próbki i warunki brzegowe.
-
Application of a cellular automaton to simulations of granular flow in silos
PublikacjaA cellular automaton based on a gas model of hydrodynamics was used to calculate the kinematics of non-cohesive granular materials during confined flow in a mass flow and funnel flow model silo. In the model, collisions of particles were taken into account during granular flow. In addition, a simplified automaton was used wherein granular flow was assumed as an upward propagation of holes through a lattice composed of cells representing...
-
3D DEM simulations of fracture in reinforced concrete beams
PublikacjaArtykuł dotyczy zachowania się belki żelbetowej bez zbrojenia pionowego przy trzypunktowym zginaniu. Belka uległa zniszczeniu wskutek ścinania z powodu obecności nadmiernego zbrojenia podłużnego. Eksperymenty przeprowadzono w skali laboratoryjnej z wykorzystaniem systemu mikro-CT, a następnie odtworzono je w analizach numerycznych stosując metodą elementów dyskretnych 3D (DEM). Zastosowano 4-fazowy model betonu z mezostrukturą,...
-
FE-simulations of a direct and a true simple shear test
PublikacjaPorównano dwa aparaty ścinania: aparat bezpośredniego ścinania i aparat prostego ścinania. Analizy pola naprężeń i odkształceń dokonano stosując metodę elementów skończonych i mikropolarne prawo hypoplastyczne. Analiza ta pokazała, że pole naprężeń i odkształceń jest niejednorodne w obu aparatach, szczególnie w aparacie bezpośredniego ścinania.
-
FE-simulations of a direct wall shear box test.
PublikacjaW artykule przedstawiono wyniki numerycznej anlizy lokalizacji odkształceń stycznych w materiałach granulowanych podczas bezposredniego ścinania przy ścianie. Obliczenia przeprowadzono z mikropolarnym modelem hipoplastycznym. Obliczenia wykonano w płaskim stanie odkształcenia stosując metodę elementów skończonych. Wyniki numeryczne porównano z wynikami doświadczalnymi.
-
Raman Spectra Measurements for Chemical Identifications - Aspect of Uncertainty Sources and Reduction of Their Effects
PublikacjaRaman spectrometers enable fast and non-contact identification of examined chemicals. These devices measure Raman spectra and compare with the spectra database to identify unknown and often illicit chemicals (e.g. drugs, explosives) usually without any sample preparation. Raman spectra measurements are a challenge due to noise and interferences present outside the laboratories (field applications). The design of a portable Raman...
-
Determination of Chemical Oxygen Demand (COD) at Boron-doped Diamond (BDD) Sensor by Means of Amperometric Technique
PublikacjaA boron-doped diamond (BDD) sensor was proposed for effective detection of chemical oxygen demand (COD) by means of amperometric technique. Thin boron doped diamond active sensor layer was deposited on Si wafer and glassy carbon substrate by Microwave Plasma Enhanced Chemical Vapor Deposition (MW PE CVD). The structure of BDD was confirmed by Raman spectra analysis. Broad Raman bands centered at 482 cm-1 and 1219 cm-1 are typical...
-
Determination of chemical oxygen demand (cod) at boron-doped diamond (bdd) sensor by means of amperometric technique
PublikacjaA boron-doped diamond (BDD) sensor was proposed for effective detection of chemical oxygen demand (COD) by means of amperometric technique. Thin boron doped diamond active sensor layer was deposited on Si wafer and glassy carbon substrate by Microwave Plasma Enhanced Chemical Vapor Deposition (MW PE CVD). The structure of BDD was confirmed by Raman spectra analysis. Broad Raman bands centered at 482 cm-1 and 1219 cm-1 are typical...
-
Interaction of Acoustic and Thermal Modes in the Gas with Nonequilibrium Chemical Reactions: Possibilities of Acoustic Cooling
PublikacjaNonlinear generation of thermal mode during propagation of dominative sound in a chemically reacting gas is considered. The dynamic equation of excess temperature associated with the thermal mode is derived. It is instantaneous and includes quadratic nonlinear acoustic source reflecting the nonlinear character of interaction between acoustic and non-acoustic types of gas motion. Both periodic and aperiodic sound may be considered...