Filters
total: 321
filtered: 274
Search results for: PERIODIC AND APERIODIC PERTURBATIONS
-
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...
-
ELECTRICAL CONDUCTIVITY AND pH IN SURFACE WATER AS TOOL FOR IDENTIFICATION OF CHEMICAL DIVERSITY
PublicationIn the present study, the creeks and lakes located at the western shore of Admiralty Bay were analysed. The impact of various sources of water supply was considered, based on the parameters of temperature, pH and specific electrolytic conductivity (SEC25). All measurements were conducted during a field campaign in January-February 2017. A multivariate dataset was also created and a biplot of SEC25 and pH of the investigated waters...
-
Applications of Raman spectroscopy for detection of selected substances in tissues
PublicationThis dissertation explores the applications of Raman spectroscopy for biological tissue analysis. Basics of Raman and surface-enhanced Raman spectroscopy (SERS) are described, along with an analysis of the literature on biodetection and non-invasive blood analysis with emphasis on glucose detection. Instrumentation for Raman measurements is described. The sources of noise and interferences occurring in biological tissue measurements...
-
Induction of G2/M phase arrest and apoptosis of human pancreatic cancer BxPC-3 cells by potenet antitumor 1-nitroacridine derivative C-1748
PublicationPancreatic ductal adenocarcinoma (PDA) is among the most lethal human cancers, in part because it is insensitive to many chemotherapeutic drugs. Gemcitabine still remains the best chemotherapeutic agent available for the treatment of advanced pancreatic cancer. However, gemcitabine treatment results in only a marginal survival advantage. Thus, there is a strong need for the continuous development of novel therapeutic agents...
-
Badania stabilności biologicznej wody w wybranych systemach wodociągowych
PublicationW pracy przedstawiono wyniki badań mikrobiologicznych wody powierzchniowej i wód podziemnych z rejonu Trójmiasta, które zasilają systemy dystrybucji charakteryzujące się nikim stosunkiem powierzchni kontaktu do objętości przesyłanej wody (≈0,65) w aspekcie ich stabilności biologicznej. Dokonano oceny skuteczności zastosowanych procesów uzdatniania w usuwaniu ogólnej liczby bakterii (OLB), a w badaniach laboratoryjnych określono...
-
Degradation of a nano-cutting tool: an MD simulation
PublicationW pracy przedstawiono wyniki symulacji wielokrotnego oddziaływania realistycznie ukształtowanego ostrza tnącego z modelowym, nieskończenie twardym ziarnem, przy zastosowaniu metody dynamiki molekularnej. Ostrze składało się z kilkuset tysięcy atomów metalu fcc, traktowanego za pomocą potencjału Suttona-Chena, przesuwane było ze stałą prędkością 20 m/s. Obserwowane deformacje plastyczne pojawiające się na skutek kontaktu ostrza...
-
A comparison of structural and luminescence properties of lead(II) coordination polymers with isomeric thiophenecarboxylate ligands
PublicationTwo new lead(II) coordination polymers with isomeric thiophenecarboxylates, namely [Pb(2tpCOO)2]n (1) and [Pb(3tpCOO)2(H2O)]n (2) (2tpCOO− = thiophene-2-carboxylate, 3tpCOO− = thiophene-3-carboxylate), were synthesized and characterized. Single crystal X-ray crystallography revealed a distorted pentagonal pyramidal geometry {PbO6} around Pb in 1 and a distorted dodecahedral geometry {PbO8} in 2. The distortion derived from the...
-
Spin-Resolved Band Structure of Hoffman Clathrate [Fe(pz)2Pt(CN)4] as an Essential Tool to Predict Optical Spectra of Metal–Organic Frameworks
PublicationParamount spin-crossover properties of the 3D-Hoffman metalorganic framework (MOF) [Fe(pz)2Pt(CN)4] are generally described on the basis of the ligand field theory, which provides adequate insight into theoretical and simulation analysis of spintronic complexes. However, the ligand field approximation does not take into account the 3D periodicity of the actual complex lattice and surface effects and therefore cannot predict a full-scale...
-
Mathematical approach to design 3D scaffolds for the 3D printable bone implant
PublicationThis work demonstrates that an artificial scaffold structure can be designed to exhibit mechanical properties close to the ones of real bone tissue, thus highly reducing the stress-shielding phenomenon. In this study the scan of lumbar vertebra fragment was reproduced to create a numerical 3D model (this model was called the reference bone sample). New nine 3D scaffold samples were designed and their numerical models were created....
-
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...
-
Exploring thiophene-2-acetate and thiophene-3-acetate binding modes towards the molecular and supramolecular structures and photoluminescence properties of Pb(ii) polymers
PublicationTo evaluate the impact of the flexible positional isomeric ligands thiophene-2-acetate (2tpacCOO) andthiophene-3-acetate (3tpacCOO) on the construction and self-assembly process of Pb(II) polymers, twonovel compounds, [Pb(2tpacCOO)2(H2O)]n(1) and [Pb(3tpacCOO)2]n(2), were preparedviaanonhydro-thermal method with respect to green chemistry rules. The obtained polymers were fully characterized byelemental analysis, TG/DTG and PXRD,...
-
Topological invariants for equivariant flows: Conley index and degree
PublicationAbout forty years have passed since Charles Conley defined the homotopy index. Thereby, he generalized the ideas that go back to the calculus of variations work of Marston Morse. Within this long time the Conley index has proved to be a valuable tool in nonlinear analysis and dynamical systems. A significant development of applied methods has been observed. Later, the index theory has evolved to cover such areas as discrete dynamical...
-
The ONETEP linear-scaling density functional theory program
PublicationWe present an overview of the ONETEP program for linear-scaling density functional theory (DFT) calculations with large basis set (planewave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the...
-
Machine-Learning-Powered EM-Based Framework for Efficient and Reliable Design of Low Scattering Metasurfaces
PublicationPopularity of metasurfaces has been continuously growing due to their attractive properties including the ability to effectively manipulate electromagnetic (EM) waves. Metasurfaces comprise optimized geometries of unit cells arranged as a periodic lattice to obtain a desired EM response. One of their emerging application areas is the stealth technology, in particular, realization of radar cross section (RCS) reduction. Despite...
-
Thermal stabilization and permanent deformation resistance of LWA/PCM-modified asphalt road surfaces
PublicationThis paper presents the results of attempts at reducing the problem of solar overheating of asphalt road pavement surfaces, resulting in weakening and accelerated destruction of the aforementioned structures. To protect pavement surfaces against periodic overheating, standard asphalt mixture AC 16 W 35/50, used for binder course, has been modified by replacing one of the aggregate fractions from the mineral mixture with lightweight...
-
Effect of asymmetric fluid flow distribution on flow boiling in a microchannel heat sink – An experimental investigation
PublicationFlow boiling in microchannels is emerging as an exclusive cooling solution for miniaturized high-power electronic devices alongside having other high heat flux applications. Size miniaturization at microscale strangely increases heat transfer performance as well as flow boiling instabilities. Many flow boiling instabilities are interrelated and result from imperfect hydrodynamic conditions. One of such problems is flow maldistribution among...
-
Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
PublicationWe present the implementation of a hybrid continuum-atomistic model for including the effects of a surrounding electrolyte in large-scale density functional theory (DFT) calculations within the Order-N Electronic Total Energy Package (ONETEP) linear-scaling DFT code, which allows the simulation of large complex systems such as electrochemical interfaces. The model represents the electrolyte ions as a scalar field and the solvent...
-
Koncepcja zdalnego sterowania i monitoringu urządzeń trakcyjnych z wykorzystaniem technologii teleinformatycznych
PublicationAdvancement in wireless communication enables engineers to apply sophisticated and relatively inexpensive technologies in new fields of industry, which were previously designated solely to wire-based solutions. One of those fields is railway transportation system. In effect of a high reliability and safety demands, this area was resistive to new technologies. Nowadays, increased security and reliability of wireless sensor networks...
-
Stanowisko do diagnostyki i regulacji wyzwalaczy przekaźników w obwodach lokomotyw elektrycznych
PublicationFast circuit breaker and protective relays play an important role of protecting locomotive’s electrical circuits from damage caused by short circuit or overload. Undisturbed operation and proper circuit protection depends on the technical condition and fine calibration of the over-current trips. Therefore the relays should be subject to periodic inspection and adjustment due to locomotive maintenance schedule. A test stand for...
-
Nowa metoda diagnostyki stanu technicznego nakładek stykowych
PublicationThe current collection system, which consists of the overhead contact line and a current collector, is particularly important in electric rail vehicles, where their reliability is concerned. Faultless current collection is conditioned not only by suitable construction of these elements but also by their proper maintenance. Retaining permanent electrical contact is essential in DC systems, where current demand is relatively high. In...
-
An updated method identifying collision-prone locations for ships. A case study for oil tankers navigating in the Gulf of Finland
PublicationTo ensure the risk level associated with continuously increasing maritime traffic through particularly sensitive sea areas remains at acceptable level, a periodic risk assessment needs to be carried out by the relevant authorities. As a part of such assessment, allowing for proactive countermeasures to mitigate risk, the frequency of accidents is estimated along with the assessment of geographical locations where the accidents...
-
Design of High-Performance Scattering Metasurfaces through Optimization-Based Explicit RCS Reduction
PublicationThe recent advances in the development of coding metasurfaces created new opportunities in realization of radar cross section (RCS) reduction. Metasurfaces, composed of optimized geometries of meta-atoms arranged as periodic lattices, are devised to obtain desired electromagnetic (EM) scattering characteristics. Despite potential benefits, their rigorous design methodologies are still lacking, especially in the context of controlling...
-
Rhythm and Colours of the Angles
PublicationABSTRACT The game of space was and still is a crucial aspect of visual arts. The aim of this study is to examine how the arrangement of hues, rhythms and angles of various polygons can create an impression of depth and movement on a flat surface. The so-called Penrose tiling and Ulam's spiral are mathematical models that have been applied for the painting experiment. There is a vast amount of evidence gathered over the ages that...
-
Embedded system using Bluetooth Low Energy sensors for smart farming applications
PublicationThe main goal of this Bachelor of Engineering project titled Embedded system using Bluetooth Low Energy sensors for smart farming applications is to create a prototype of a system consistent with Agriculture 4.0 concept using Bluetooth Low Energy (BLE) technology. Developed solution shall be easy in implementation and its main functionality shall be periodic gathering of data from environmental sensors...