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Search results for: QUANTUM CHEMICAL SIMULATIONS
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Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
PublicationIterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using...
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Chemical properties of bismuth telluride – carbon composites.
Open Research DataCarbon nanotubes and amorphous carbon have been introduced into bismuth telluride matrix (in 0.15 and 0.30 wt % ratio) in order to investigate influence of carbon on composite’s thermoelectric properties. Composites with well-dispersed additives have been obtained by sonication and ball-milling. Chemical composition of materials was confirmed by XPS...
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A macroscopic device for quantum computation
PublicationPrzeanalizowano mechaniczny model kwantowego układu 2-bitowego. Model jest zilustrowany algorytmem Deutscha i Arvinda.
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Probing the structure of quantum mechanics
PublicationWstęp do problemów dotyczących struktury mechaniki kwantowej, a w szczegółności związanych z jej nieliniowością, nielokalnością, a także problemami aks-jomatyzacji i wykorzystaniem zjawisk kwantowych do budowy komuterów.
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Direct detection of quantum entanglement
PublicationPoddano dyskusji teorię splątania w kontekście historycznym. Omówiono detekcję splątania przy użyciu sieci złożonej z bramek kwantowych.
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Nuclear quantum effects in a HIV/cancer inhibitor: The case of ellipticine
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International Review on Modelling and Simulations (IREMOS)
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Physical and chemical basis of energy generation
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Quantifying Contextuality
PublicationContextuality is central to both the foundations of quantum theory and to the novel information processing tasks. Despite some recent proposals, it still faces a fundamental problem: how to quantify its presence? In this work, we provide a universal framework for quantifying contextuality. We conduct two complementary approaches: (i) the bottom-up approach, where we introduce a communication game, which grasps the phenomenon of...
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Determination of aminoglycoside antibiotics: current status and future trends
PublicationThe use of aminoglycoside antibiotics is prevalent in medicine and agriculture. Their overuse increases their mobility in the environment, resulting in a need for reliable methods for their determination in a variety of matrices. However, the properties of aminoglycosides, in particular their high polarity, make the development of such methods a non-trivial task, inciting researchers to tackle this complex issue from different...
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Spinon excitations in the quasi-one-dimensional S=12 chain compound Cs4CuSb2Cl12
PublicationThe spin−1/2 Heisenberg antiferromagnetic chain is ideal for realizing one of the simplest gapless quantum spin liquids (QSLs), supporting a many-body ground state whose elementary excitations are fractional fermionic excitations called spinons. Here we report the discovery of such a one-dimensional (1D) QSL in Cs4CuSb2Cl12. Compared to previously reported S=1/2 1D chains, this material possesses a wider temperature range over...
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A history of the physical and chemical stability of pharmaceuticals : a review
Publication: There is a great need for a broad range review of stability tests of active pharmaceutical ingredients (APIs) in comparison with current requirements contained in the pharmacopoeia. This review focuses on a pharmaceutical history of physical and chemical stability determination. Traditional knowledge must be considered in the context of physical stability, while new knowledge must be applied and acquired in terms of identification...
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The quantum free energy barrier for hydrogen vacancy diffusion in Na3AlH6
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INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
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Amperometric sensing of chemical oxygen demand at glassy carbon and silicon electrodes modified with boron-doped diamond
Publication.A boron-doped diamond (BDD) sensor is proposed for effective detection of chemical oxygen demand (COD) by means of amperometric technique. Boron-doped diamond thin films, acting as active sensors, were deposited on both silicon wafer and glassy carbon (GC) substrates by microwave plasma assisted chemical vapour deposition. SEM micrographs showed that BDD–Si displays triangle-faceted crystallites ca. 0.5–3 μm in size, while BDD–GC...
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Improvement of ships seakeeping performance by application of the full-scale cfd simulations
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 reflect very difficult operational conditions 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, B-bow...
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Linear-scaling calculation of Hartree-Fock exchange energy with Non-orthogonal Generalised Wannier Functions
PublicationWe present a method for the calculation of four-centre two-electron repulsion integrals in terms of localised non-orthogonal generalised Wannier functions (NGWFs). Our method has been imple- mented in the ONETEP program and is used to compute the Hartree-Fock exchange energy component of Hartree-Fock and Density Functional Theory (DFT) calculations with hybrid exchange-correlation functionals. As the NGWFs are optimised in situ...
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Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces
PublicationDensity functional theory (DFT) is often used for simulating extended materials such as infinite crystals or surfaces, under periodic boundary conditions (PBCs). In such calculations, when the simulation cell has non-zero charge, electrical neutrality has to be imposed, and this is often done via a uniform background charge of opposite sign (“jellium”). This artificial neutralization does not occur in reality, where a different...
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A novel luminescent chemical sensor for the determination of Pb 2+ and Cu 2+ ions
PublicationSilica xerogel surface grafted with aminopropyl (PrNH2) groups was additionally treated by cetyltrimethylammonium bromide (CTAB) surfactant and ascorbic acid (asc) in alkaline solution. This material symbolized as SiO2-PrNH2-CTAB/asc, proved to be a stable luminescent material, exhibited an emission band peaked at 393 nm under excitation wavelength 335 nm. Time evolution of the band intensity suggests changes of defect concentration...
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Chemical identification of rubber fender sample and hardness and density measurements
PublicationScope of testing: Chemical identification of rubber fender sample and hardness and density measurements. - Raport z badań zleconych - Numer umowy: 031178
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Simulations of air and water flow in a model dike during overflow experiments
PublicationFlow in flood dikes, earth dams, and embankments occurs in variably saturated conditions, with pores of the earth material filled partly with water and partly with air. In routine engineering analysis, the influence of pore air is neglected and the air pressure is assumed equal to atmospheric. In some circumstances, for example, during overtopping of the dike by water, the effect of pore air on water flow and stability of the structure...
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Membrane model of human abdominal wall. Simulations vs. in vivo measurements
PublicationThe study presents a methodology of defining a numerical model of human abdominal wall based on the experimentally registered data of the abdomen geometry due to variations of the intraabdominal pressure. The abdominal wall is modelled here as a simple homogeneous membrane structure made of linear orthotropic material The displacements registered during the increase of pressure are compared with the re-sults of the model static...
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Simulations of Shear Zones and Cracks in Engineering Materials Using eXtended Finite Element Method
PublicationNumerical simulations of cracks and shear zones in quasi-brittle materials are presented. Extended Finite Element Method is used to describe both cracks and shear zones. In a description of tensile cracks, a Rankine criterion is assumed. A discrete Mohr-Coulomb law is adopted for simulations of shear zones. Results of simple numerical tests: unixial tension, bending and biaxial compression are demonstrated.
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Functionalization of Parylene During Its Chemical Vapor Deposition
PublicationTwo possible mechanisms for the reaction of four halogenated (metha)acrylate-based molecules with Parylene [poly (paraxylylene)] during its chemical vapor deposition were proposed. The chemical reactivity of acrylate double bond with the paraxylylene biradical was calculated for all four (metha)acrylate-based molecules. These calculations allowed the evaluation of the energetically favorable mechanism and indeed a direct correlation...
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Mixed, quantum-classical description of electron density transfer in the collision process
PublicationIn this work, we investigate an ion-atom model describing the time-dependent evolution of electron density during the collision. For a S3+- H system, numerical simulations are based on classical trajectory calculations, and the electron density behaviour is described with the time-dependent Schrödinger equation. We apply the finite difference method to obtain quantitative insights into the charge transfer dynamics, providing detailed...
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Changes of Conformation in Albumin with Temperature by Molecular Dynamics Simulations
PublicationThis work presents the analysis of the conformation of albumin in the temperature range of 300K – 312K, i.e., in the physiological range. Using molecular dynamics simulations, we calculate values of the backbone and dihedral angles for this molecule. We analyze the global dynamic properties of albumin treated as a chain. In this range of temperature, we study parameters of the molecule and the conformational entropy derived from...
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Polymers doped by Ca or P. Chemical composition investigations
Open Research DataThe calcium and phosphorus doped polyurethane polymers (PU) were analyzed by XPS method. A series of samples with various content of Ca and P dopand - from 0% up to 21%) were selected for measutements. The chemical composition and valence state of elements were measurements using OmicronNatechnology UHV system wih Argus hemispherical photoelectron...
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Systematic Management of Simulation State for Multi-Branch Simulations in Simulink
PublicationSystematic simulation is a technique related and motivated by the formal analysis of hybrid dynamic systems. It combines the exhaustive and conservative nature of traditional model checking with numerical simulation for providing efficient algorithms to manage simulations. Multi-branch simulation is the concept advancing simulation efficiency by reducing the number of state transitions. This paper introduces an approach to implement...
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Experimental investigations and simulations of the microturbine unit with permanent magnet generator
PublicationIn dispersed power generation, low power devices are used for local combined generating of heat end electric power. There are developing concepts of micropower plants with electric generators driven by steam or gas microturbines. The paper presents the results of an experimental investigations of the microturbine set consists of the turbine with partial admission, permanent magnet generator and three phase AC-to-DC rectifier. The...
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Toxicity and chemical analyses of airport runoff waters in Poland
PublicationThe aim of this study was to assess the ecotoxicological effects of various compounds in complex airport effluents using a chemical and ecotoxicological integrated strategy. The present work deals with the determination of sum of PCBs, PAHs, pesticides, cations, anions, phenols, anionic, cationic, non-ionic detergents, formaldehyde and metals – as well as TOC and conductivity – in runoff water samples collected from 2009 to 2011...
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Molecular Simulations of Rhodopsin Tetrameter
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Effect of osmolytes on the thermal stability of proteins: replica exchange simulations of Trp-cage in urea and betaine solutions
PublicationAlthough osmolytes are known to modulate the folding equilibrium, the molecular mechanism of their effect on thermal denaturation of proteins is still poorly understood. Here, we simulated the thermal denaturation of a small model protein (Trp-cage) in the presence of denaturing (urea) and stabilizing (betaine) osmolytes, using the all-atom replica exchange molecular dynamics simulations. We found that urea destabilizes Trp-cage...
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Antenna Modeling Using Variable-Fidelity EM Simulations and Constrained Co-Kriging
PublicationUtilization of fast surrogate models has become a viable alternative to direct handling of fullwave electromagnetic (EM) simulations in EM-driven design. Their purpose is to alleviate the difficulties related to high computational cost of multiple simulations required by the common numerical procedures such as parametric optimization or uncertainty quantification. Yet, conventional data-driven (or approximation) modeling techniques...
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Mechanical Properties of Twisted Carbon Nanotube Bundles with Carbon Linkers from Molecular Dynamics Simulations
PublicationThe manufacturing of high-modulus, high-strength fibers is of paramount importance for real-world, high-end applications. In this respect, carbon nanotubes represent the ideal candidates for realizing such fibers. However, their remarkable mechanical performance is difficult to bring up to the macroscale, due to the low load transfer within the fiber. A strategy to increase such load transfer is the introduction of chemical linkers...
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Inter Applied Chemistry Programme 2 Petrov Quantum chemistry
e-Learning CoursesInter Applied Chemistry Programme 2
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DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution
PublicationThe solution of the Poisson equation is a crucial step in electronic structure calculations, yielding the electrostatic potential -- a key component of the quantum mechanical Hamiltonian. In recent decades, theoretical advances and increases in computer performance have made it possible to simulate the electronic structure of extended systems in complex environments. This requires the solution of more complicated variants of the...
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Towards an efficient multi-stage Riemann solver for nuclear physics simulations
PublicationRelativistic numerical hydrodynamics is an important tool in high energy nuclear science. However, such simulations are extremely demanding in terms of computing power. This paper focuses on improving the speed of solving the Riemann problem with the MUSTA-FORCE algorithm by employing the CUDA parallel programming model. We also propose a new approach to 3D finite difference algorithms, which employ a GPU that uses surface memory....
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Distributed Representations Based on Geometric Algebra: the Continuous Model
PublicationAuthors revise the concept of a distributed representation of data as well as two previously developed models: Holographic Reduced Representation (HRR) and Binary Spatter Codes (BSC). A Geometric Analogue (GAc - ''c'' stands for continuous as opposed to its discrete version) of HRR is introduced - it employs role-filler binding based on geometric products. Atomic objects are real-valued vectors in n-dimensional Euclidean space...
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Effect of copper and silver modification of NH2-MIL-125(Ti) on the photoreduction of carbon dioxide to formic acid over this framework under visible-light irradiation
PublicationCu and Ag enhance the photocatalytic activities of metal–organic frameworks (MOFs) toward CO2 conversion because of their CO2 adsorption capacities and effects on the lowest unoccupied molecular orbital (LUMO) overpotentials of MOFs. However, to date, targeted introduction of metals into MOFs to achieve visible (Vis)- light-active photocatalysts for CO2 photoconversion has not been realized. Herein, a series of aminefunctionalized...
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Soft X-ray Induced Production of Neutral Fragments in High-Rydberg States at the O 1s Ionization Threshold of the Water Molecule
PublicationDissociation of water molecules after soft X-ray absorption can yield neutral fragments in high-Rydberg (HR) states. We have studied the production of such fragments by field ionization and ion time-of-flight (TOF) spectrometry. Neutral HR fragments are created at all resonances below the O 1s ionization potential (IP) and particularly within 1 eV above the O 1s IP. The latter effect is due to the recapture of the O 1s photoelectrons...
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Visible-light-driven lanthanide-organic-frameworks modified TiO2 photocatalysts utilizing up-conversion effect
PublicationHighly efficient and quite stable composite with core-shell-like architecture reported herein, responds to the challenge of sunlight-driven photocatalysts. The Ln(ndc)/TiO2 photocatalytic system comprises active lanthanide-carboxylate coordination networks (Nd, Er, Ho, and Tm as metal ions, and 2,6-naphthalene dicar-boxylic acid as the organic linker) and inert titanium dioxide and allow to convert incompatible visible radiation...
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Theoretical and Experimental Studies on the Visible Light Activity of TiO2 Modified with Halide-Based Ionic Liquids
PublicationFormation of a surface complex between organic molecules and TiO2 is one of the possible strategies for the development of visible light-induced TiO2 photoactivity. Herein, three ionic liquids (ILs) with the same cation and dierent anions (1-butylpirydynium chloride/bromide/iodide) have been applied for the surface modification of TiO2 and to understand the role of anions in visible light-induced activity of ILs-TiO2 systems. Photocatalytic...
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Prediction of ship resistance with the use of Full-scale CFD simulations
PublicationIn recent years, the IMO has introduced new regulations to reduce the negative impact of ships on the natural environment. A particularly important step forcing technological innovations is the increasing requirement of ship energy efficiency. It is expressed by the Energy Efficiency Design Index (EEDI). Another important step towards green shipping is rising the required quality of fuel used for propulsion, so called Tier limits....
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Mathematical analysis of the lasing eigenvalue problem for the optical modes in a layered dielectric cavity with a quantum well and distributed Bragg reflectors
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The Baltic Sea as a dumping site of chemical munitions and chemical warfare agents
PublicationW pracy przedstawiono problem składowania w Morzu Bałtyckim aminucji chemicznej i bojowych środków trujących. Przedstawiono typy oraz charakterystykę BST składowanych na dnie Morza Bałtyckiego. Omówiono potencjalne zagrożenia dla środowiska abiotytcznego oraz dla organizmów żywych związanych z tego typu składowiskami. Przedstawiono również podstawowe informacje o procedurach analitycznych, które mogą być wykorzystane do wykrywania...
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The assessment of metrological properties of segmental orifice based on simulations and experiments
PublicationSegmental orifices are often used to measure flows of heterogeneous mixtures, especially in flow meters in the power industry, for example. The orifice (with module m= 0.25) was installed in a stainless-steel pipe with internal diameter of 50 mm, placed in a hydraulic water system. The research was performed for Reynolds numbers ranging from 9,000 to 17,000. The flow characteristics of this orifice obtained based on simulation...
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Green chemical and hybrid enzymatic pretreatments for lignocellulosic biorefineries: Mechanism and challenges
PublicationThe greener chemical and enzymatic pretreatments for lignocellulosic biomasses are portraying a crucial role owing to their recalcitrant nature. Traditional pretreatments lead to partial degradation of lignin and hemicellulose moieties from the pretreated biomass. But it still restricts the enzyme accessibility for the digestibility towards the celluloses and the interaction of lignin-enzymes, nonproductively. Moreover, incursion...
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CHEMICAL ENGINEERING TRANSACTIONS
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Determination of the chemical structure of potencial organic impurities occuring in the drug substance opopramol
PublicationThe tricyclic antipsychotic and antidepressant drug opipramol was examined with regard to the chemical structure of its organic impurities. Impurities were isolated from the technical product by chromatographic methods and their chemical structures were estabilished by HMNR, MS and FTIR.
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Macroscopic models for quantum systems and computers
PublicationOpisano układy makroskopowe realizujące dwubitowe operacje kwantowe.