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Search results for: QUANTUM CHEMICAL SIMULATIONS
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Convergence of Monte Carlo algorithm for solving integral equations in light scattering simulations
PublicationThe light scattering process can be modeled mathematically using the Fredholm integral equation. This equation is usually solved after its discretization and transformation into the system of algebraic equations. Volume integral equations can be also solved without discretization using the Monte Carlo (MC) algorithm, but its application to the light scattering simulations has not been sufficiently studied. Here we present implementation...
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Finite element method simulations of various cases of crash tests with N2/W4/A steel road barrier
PublicationThe subject of this study is performance of N2/W4/A steel road safety barrier investigated in numerical simulations. System was checked under several types of initial conditions, which were assumed basing on the TB11 and TB32 normative crash tests. The main goal of present study is to investigate the relationship between initial conditions (angle and velocity) of the impact and the severity indices (associated to the vehicle occupant) during...
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Chemical Composition and Structure of Foods
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Analysis of the chemical composition of sediments
PublicationAnalysis of sediments and corrosion products was carried out, including microscoping and spectroscopic measurements with SEM/EDX
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Fluctuation - enchanced chemical sensing
PublicationCzułość i selektywność sensorów gazu może ulec poprawie jednocześnie gdy wykorzysta się informację zawartą w szumach występujących w sensorze. W pracy opisano szczegółowo kilka metod stosowanych do analizy szumów sensorów gazu. Przedstawiono wyniki ostatnich eksperymentów przeprowadzonych na komercyjnych sensorach gazu Taguchi, sensorach SAW oraz MOS-FET.
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Broadening the scope of measurement and analysis of vibrations of an organ pipe employing intensity probe, simulations, and highspeed camera
PublicationThis paper shows an integrated approach to measure, analyze, and model phenomena occurring in an organ pipe driven by pressurized air. The aim of this paper is two-fold, i.e., to measure the pressure signal and the intensity field around the mouth by means of an intensity probe and to visualize and observe the motion of the air jet, which represents the excitation mechanism of the system. This is realized through two techniques,...
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Solvent Exchange around Aqueous Zn(II) from Ab Initio Molecular Dynamics Simulations
PublicationHydrated zinc(II) cations, due to their importance in biological systems, are the subject of ongoing research concerning their hydration shell structure and dynamics. Here, ab initio molecular dynamics (AIMD) simulations are used to study solvent exchange events around aqueous Zn2+, for which observation in detail is possible owing to the considerable length of the generated trajectory. While the hexacoordinated Zn(H2O)62+ is the...
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A New Approach to Chemical Recycling of Polyamide 6.6 and Synthesis of Polyurethanes with Recovered Intermediates
PublicationA new efficient method for the chemical decomposition of polyamide 6.6 by the glycolysis and amino-glycolysis processes was proposed. The glycolysis was conducted using the mass excess of ethylene glycol (EG) as a decomposing agent in the presence of a catalyst. Also, a mixture of EG and triethylenetetramine was used as another decomposing agent in the amino- glycolysis process. The described process of decomposition did not...
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Expedited Trust-Region-Based Design Closure of Antennas by Variable-Resolution EM Simulations
PublicationThe observed growth in the complexity of modern antenna topologies fostered a widespread employment of numerical optimization methods as the primary tools for final adjustment of the system parameters. This is mainly caused by insufficiency of traditional design closure approaches, largely based on parameter sweeping. Reliable evaluation of complex antenna structures requires full-wave electromagnetic (EM) analysis. Yet, EM-driven...
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Monte Carlo simulations of the fracture resistance degradation of asphalt concrete subjected to environmental factors
PublicationThe paper presents the results of laboratory tests of SCB (semi-circular beam) samples of asphalt concrete, subjected to the destructive effect of water and frost as well as the aging processes. The determined values of material parameters show significant dispersions, which makes the design of mixtures difficult. Statistical analysis of the test results supplemented by computer simulations made with the use of the proprietary...
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Brownian Motion in Optical Tweezers, a Comparison between MD Simulations and Experimental Data in the Ballistic Regime
PublicationThe four most popular water models in molecular dynamics were studied in large-scale simulations of Brownian motion of colloidal particles in optical tweezers and then compared with experimental measurements in the same time scale. We present the most direct comparison of colloidal polystyrene particle diffusion in molecular dynamics simulations and experimental data on the same time scales in the ballistic regime. The four most...
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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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Simulations of the Derecho Event in Poland of 11th August 2017 Using WRF Model
PublicationThis series contains datasets related to the forecasting of a severe weather event, a derecho, in Poland on 11 August 2017. The simulations were conducted using the Weather Research and Forecasting (WRF) model version 4.2.1 with different initial and boundary conditions of the pressure and model levels derived from 5 global models: Global Forecast System (GFS), Global Data Assimilation System (GDAS), European Centre for Medium-Range...
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Environmental characteristics of a tundra river system in Svalbard. Part 2: Chemical stress factors
PublicationBacterial communities in the Arctic environment are subject to multiple stress factors, including contaminants, although typically their concentrations are small. The Arctic contamination research has focused on persistent organic pollutants (POPs) because they are bioaccumulative, resistant to degradation and toxic for all organisms. Pollutants have entered the Arctic predominantly by atmospheric and oceanic long-range transport,...
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Chemical Derivatization Processes Applied to Amine Determination in Samples of Different Matrix Composition
PublicationAmines are important biological compounds, and so their analysis and monitoring in various matrices is worthy of investigation and development.Due to the polar nature of amines, chromatographic analysis of free amines is generally unsatisfactory owing to adsorption and decomposition of the solute on the column, resulting in peak tailing and losses. Therefore, many derivatization reactions are employed to reduce the polarity, improve...
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How to evaluate methods used in chemical laboratories in terms of the total chemical risk? – a ChlorTox Scale
PublicationReliable assessment of the health and environmental risk associated with the use of chemicals is critical to ob- jectively evaluate the greenness and whiteness of an analytical method. An objective and useful way of risk assessment should take into account all the relevant properties of used substances, their actual amounts needed for application of the method, and quantify the assessment result using a standardized unit. This...
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Numerical Simulations of Seepage in Dikes Using unsaturated and Two-Phase Flow Models
PublicationModeling of water flow in variably saturated porous media, including flood dikes, is often based on the Richards equation, which neglects the flow of pore air, assuming that it remains at constant atmospheric pressure. However, there is also evidence that the air flow can be important, especially when the connectivity between the pore air and atmospheric air is lost. In such cases a full two-phase air-water flow model should be...
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Texture or Linker? Competitive Patterning of Receptor Assembly toward Ultra-Sensitive Impedimetric Detection of Viral Species at Gold-Nanotextured Titanium Surfaces
PublicationIn this work, we study the electrodes with a periodic matrix of gold particles pattered by titanium dimples and modified by 3-mercaptopropionic acid (MPA) followed by CD147 receptor grafting for specific impedimetric detection of SARS-CoV-2 viral spike proteins. The synergistic DFT and MM/MD modeling revealed that MPA adsorption geometries on the Au–Ti surface have preferential and stronger binding patterns through the carboxyl...
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Interactions of protons with furan molecules studied by collision-induced emission spectroscopy at the incident energy range of 50–1000 eV
PublicationInvestigations of the ion-molecule reactions provide insight into many fields ranging from the stellar wind interaction with interstellar media, up to medicine and industrial applications. Besides the applications, the understanding of these processes is itself a problem of fundamental importance. Thus, interactions of protons with the gas-phase furan molecules have been investigated for the first time in the energy range of 50–1000...
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Acid–Base Equilibrium and Self-Association in Relation to High Antitumor Activity of Selected Unsymmetrical Bisacridines Established by Extensive Chemometric Analysis
PublicationUnsymmetrical bisacridines (UAs) represent a novel class of anticancer agents previously synthesized by our group. Our recent studies have demonstrated their high antitumor potential against multiple cancer cell lines and human tumor xenografts in nude mice. At the cellular level, these compounds affected 3D cancer spheroid growth and their cellular uptake was selectively modulated by quantum dots. UAs were shown to undergo metabolic...
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pH-Responsive Drug Delivery Nanoplatforms as Smart Carriers of Unsymmetrical Bisacridines for Targeted Cancer Therapy
PublicationSelective therapy and controlled drug release at an intracellular level remain key challenges for effective cancer treatment. Here, we employed folic acid (FA) as a self-navigating molecule in nanoconjugates containing quantum dots (QDs) and β-cyclodextrin (β-CD) for the delivery of antitumor unsymmetrical bisacridine compound (C-2028) to lung and prostate cancers as well as normal cells. The bisacridine derivative can form the...
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Chemical Vapor Transport Route toward Black Phosphorus Nanobelts and Nanoribbons
PublicationChemical vapor transport (CVT) method is widely used for bulk black phosphorus (BP) fabrication. In this work, we demonstrate that CVT provides a route for the fabrication of BP nanoribbons and nanobelts. This method consists of a two-step procedure, including initial BP column growth using the CVT technique, followed by ultrasonic treatment and centrifugation. The obtained nanostructures preserve BP column dimensions, forming...
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Chemical Vapor Transport Route toward Black Phosphorus Nanobelts and Nanoribbons
PublicationChemical vapor transport (CVT) method is widely used for bulk black phosphorus (BP) fabrication. In this work, we demonstrate that CVT provides a route for the fabrication of BP nanoribbons and nanobelts. This method consists of a two-step procedure, including initial BP column growth using the CVT technique, followed by ultrasonic treatment and centrifugation. The obtained nanostructures preserve BP column dimensions, forming...
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Design space reduction and variable-fidelity EM simulations for feasible Pareto optimization of antennas
PublicationA computationally efficient procedure for multi-objective optimization of antenna structures is presented. In our approach, a response surface approximation (RSA) model created from sampled coarse-discretization EM antenna simulations is utilized to yield an initial set of Pareto-optimal designs using a multi-objective evolutionary algorithm. The final Pareto front representation for the high-fidelity model is obtained using surrogate-based...
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Quantum Correlations of a Few Bosons within a Harmonic Trap
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Two-electron entanglement in elliptically deformed quantum dots
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Quantum Entanglement of Two Harmonically Trapped Dipolar Particles
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A model of a tunable quantum dot in a semiconducting carbon nanotube
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Lasing modes of infinite periodic chain of quantum wires
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Quantum issues in diagnostics of marine energy machines and devices
PublicationW artykule podjęto zagadnienie możliwości uwzględniania części dorobku mechaniki kwantowej w diagnostyce okrętowych urządzeń energetycznych. Wykazano, że są zbieżne spostrzeżenia mechaniki kwantoweji diagnostyki technicznej uzyskane w obszarze wiedzy z zakresu badań empirycznych. Uzasadniono konieczność wykonywania podczas badań empirycznych, nie tylko rachunku błędów, lecz także określania niedokładności wyników badań (pomiarów)...
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Robustness of quantum-randomness expansion protocols in the presence of noise
PublicationIn this paper we investigate properties of several randomness generation protocols in the device independent framework. Using Bell-type inequalities it is possible to certify that the numbers generated by an untrusted device are indeed random. We present a selection of certificates which guarantee two bits of randomness for each run of the experiment in the noiseless case and require the parties to share a maximally entangled state....
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Dynamical nonlocality in quantum time via modular operators
PublicationWe formalize the concept of the modular energy operator within the Page and Wootters timeless framework. As a result, this operator is elevated to the same status as the more studied modular operators of position and momentum. In analogy with dynamical nonlocality in space associated with the modular momentum, we introduce and analyze the nonlocality in time associated with the modular energy operator. Some applications of our...
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Direct measurement of nonlinear properties of bipartite quantum states
PublicationNieliniowe własności stanów kwantowych, takie jak entropia, splątania, określają ilość ważnych fizycznych źródeł i są często używane w informatyce kwantowej. Na ogół są one obliczane z pełnego opisu stanu kwantowego, pomimo tego, że zależą od niewielkiej ilości parametrów opisujących dany stan. Wyciągamy nielokalną i nieliniową wielkość, mianowicie entropię Renyi, z lokalnych pomiarów dwóch par fotonów splątanych polaryzacyjnie.
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Measuring quantum entanglement without prior state reconstruction.
PublicationWykazano, że w przypadku dwóch kubitów splątanie formowania może być mierzone bez rekonstrukcji stanu kwantowego.
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Quantum morphogenesis: A variation on Thom`s catastrophe theory.
PublicationZaproponowano nowy opis morfogenezy na poziomie kwantowym w oparciu o rozwiązania samo przełączające nieliniowego równania von Neumanna.
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Quantum aspects of semantic analysis and symbolic artificial intelligence.
PublicationNowoczesne podejścia do analizy semantycznej, jeśli przeformułować je w język przestrzeni Hilberta, ujawniają formalne struktury znane z mechaniki kwantowej. Podobna sytuacja występuje w rozproszonych reprezentacjach struktur poznawczych rozwijanych na użytek sieci neuronowych. W pracy przyglądamy się różnicom i podobieństwom owych teorii do kwantowej teorii informacji.
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MOLECULAR SIMULATIONS OF NEOCARZINOSTATIN CHROMOPHORE RELEASE MECHANISM
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The investigation of the effects of counterions in protein dynamics simulations
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Numerical simulations of S700MC laser and hybrid welding
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EXPERIMENTS AND SIMULATIONS FOR LAPAROSCOPICVENTRAL HERNIA REPAIR IMPROVEMENT
PublicationThe authors conducted a wide experimental and numerical study in order to determine effective approaches in the laparoscopic VH repair. At first the study covered identification of mechanical properties of the abdominal fascia, implants, tacks and transabdominalsutures. Basis on these data, the one and two-dimensional mathematical models were formulated and a number of numerical static and dynamic analyses were carried out. Then...
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Technical Engine for Democratization of Modeling, Simulations, and Predictions
PublicationComputational science and engineering play a critical role in advancing both research and daily-life challenges across almost every discipline. As a society, we apply search engines, social media, and se- lected aspects of engineering to improve personal and professional growth. Recently, leveraging such aspects as behavioral model analysis, simulation, big data extraction, and human computation is gain- ing momentum. The nexus...
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Macromodels for efficient FEM simulations of waveguides and resonators
PublicationThis paper introduces a novel technique for enhancing the efficiency of the finite element method (FEM) by incorporating special modules, called macromodels, into the standard eigenvalue formulation. The number of unknowns in the separated macromodel subdomain can be significantly reduced by orthogonal projection, using the efficient nodal order reduction algorithm. The idea of macromodels implementation is demonstrated on a simple...
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Numerical simulations of overflow experiments on a model dike
PublicationDike failure due to overtopping is one of the important factors, which should be considered in the dike designing process. Although the overflow is characterized by the relatively low risk of occurrence, in many cases dikes are totally destroyed or seriously damaged. An interesting phenomenon occurring during overflow is the trapping of air in pores of the unsaturated soil material. As the infiltration progresses from all sides,...
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Surrogate modeling of impedance matching transformers by means of variable‐fidelity electromagnetic simulations and nested cokriging
PublicationAccurate performance evaluation of microwave components can be carried out using full‐wave electromagnetic (EM) simulation tools, routinely employed for circuit verification but also in the design process itself. Unfortunately, the computational cost of EM‐driven design may be high. This is especially pertinent to tasks entailing considerable number of simulations (eg, parametric optimization, statistical analysis). A possible...
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Towards improved energy efficiency of future smart ships by application of advanced CFD simulations – case study
PublicationThe international trade plays crucial role in today’s globally developed world’s economy. Many people are unaware of the unimaginable volume of cargo being transported every year by oceans and seas. For most of the time invisible from land the shipping industry preserves its strong position of the most cost-efficient and environmental friendly mean of transport. However during last years the shipping industry is under great pressure...
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Adaptive resolution simulation of liquid para-hydrogen: testing the robustness of the quantum-classical adaptive coupling
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The influence of different glycerine purities on chemical recycling process of polyurethane waste and resulting semi‐products
PublicationChemical recycling is the most favourable recycling method due to the possibility of polyol recovery. This work is dedicatedto the utilisation of crude glycerine and polyurethane waste. It aims at determining the impact of the use of glycerine fromthe production of biodiesel with various degrees of purity as a cleavage agent on the decomposition process of polyurethanefoam. The influence of glycerine purit y on the chemical structure...
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Expedited Gradient-Based Design Closure of Antennas Using Variable-Resolution Simulations and Sparse Sensitivity Updates
PublicationNumerical optimization has been playing an increasingly important role in the design of contemporary antenna systems. Due to the shortage of design-ready theoretical models, optimization is mainly based on electromagnetic (EM) analysis, which tends to be costly. Numerous techniques have evolved to abate this cost, including surrogate-assisted frameworks for global optimization, or sparse sensitivity updates for speeding up local...
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Effect of Impoundment on Physico-chemical Properties of Water in the Flowing through stream, the Case of the Turawa Reservoir
PublicationThe Turawa reservoir is one of the most important storage reservoirs in Poland. Quite many physico-chemical parameters of water in the reservoir itself and also in the Mała Panew, the river flowing through the reservoir were measured at various periods of the year. Measuring and sampling points were situated at the river inflow, over the reservoir, and at the river outflow. The parameters included temperature, electrical conductivity,...
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Rapid Yield Optimization of Miniaturized Microwave Passives by Response Features and Variable-Fidelity EM Simulations
PublicationThe operation of high-frequency devices, including microwave passive components, can be impaired by fabrication tolerances but also incomplete knowledge concerning operating conditions (temperature, input power levels) and material parameters (e.g., substrate permittivity). Although the accuracy of manufacturing processes is always limited, the effects of parameter deviations can be accounted for in advance at the design phase...