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Explicit solvent repulsive scaling replica exchange molecular dynamics ( RS‐REMD ) in molecular modeling of protein‐glycosaminoglycan complexes
PublikacjaGlycosaminoglcyans (GAGs), linear anionic periodic polysaccharides, are crucial for many biologically relevant functions in the extracellular matrix. By interacting with proteins GAGs mediate processes such as cancer development, cell proliferation and the onset of neurodegenerative diseases. Despite this eminent importance of GAGs, they still represent a limited focus for the computational community in comparison to other classes...
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Computational Analysis of Transformational Organisational Change with Focus on Organisational Culture and Organisational Learning: An Adaptive Dynamical Systems Modeling Approach
PublikacjaTransformative Organisational Change becomes more and more significant both practically and academically, especially in the context of organisational culture and learning. However computational modeling and formalization of organisational change and learning processes are still largely unexplored. This chapter aims to provide an adaptive network model of transformative organisational change and translate a selection of organisational...
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Three-dimensional modeling and automatic analysis of the human nasal cavity and paranasal sinuses using the computational fluid dynamics method
PublikacjaPurpose The goal of this study was to develop a complete workflow allowing for conducting computational fluid dynam- ics (CFD) simulation of airflow through the upper airways based on computed tomography (CT) and cone-beam computed tomography (CBCT) studies of individual adult patients. Methods This study is based on CT images of 16 patients. Image processing and model generation of the human nasal cavity and paranasal sinuses...
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Fully Automated AI-powered Contactless Cough Detection based on Pixel Value Dynamics Occurring within Facial Regions
PublikacjaIncreased interest in non-contact evaluation of the health state has led to higher expectations for delivering automated and reliable solutions that can be conveniently used during daily activities. Although some solutions for cough detection exist, they suffer from a series of limitations. Some of them rely on gesture or body pose recognition, which might not be possible in cases of occlusions, closer camera distances or impediments...
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Experimental investigation of the flow pattern and wall pressure distribution in a silo with double-cone insert
PublikacjaArtykuł opisuje przeprowadzone badania przepływów silosowych i naporu materiałów sypkich podczas napełniania i opróżniania silosu o średnicy 2.5 m wyposażonego we wkładkę "podwójny stożek". Badania przeprowadzane były w Instytucie Badawczym Tel-Tek w Norwegii. Materiałem użytym był suchy piasek. Napór na ścianę mierzony był bezpośrednio za pomocą 10 czujników wbudowanych w ścianę. Badania eksperymentalne pokazały duży wpływ wkładki...
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The spindle speed optimal control in modern milling operations.
PublikacjaPraca dotyczy modeli obrabiarek ze sprzężeniem zwrotnym, w przypadku których istotne znaczenie mają drgania samowzbudne typu chatter. Opis układu drgającego przedstawiono w postaci dynamiki układu sterowanego, przy czym sygnałem sterującym jest chwilowa zmiana prędkości obrotowej wrzeciona. Rozważano frezowanie czołowe smukłym frezem trzpieniowym na pionowym cent rum frezarskim. Przedstawiono rezultaty przykładów symulacji komputerowych....
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Cosmic-Time Quantum Mechanics and the Passage-of-Time Problem
PublikacjaA new dynamical paradigm merging quantum dynamics with cosmology is discussed.
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Dynamic Electrochemical Impedance Spectroscopy (DEIS) as a Tool for Analyzing Surface Oxidation Processes on Boron-Doped Diamond Electrodes
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Determination of occurrence of anodic excursion peaks by dynamic electrochemical impedance spectroscopy, atomic force microscopy and cyclic voltammetry
PublikacjaStruktura oraz skład warstw anodowych na ołowiu najbardziej zależy od; dodatków stopowych, stężenia kwasu siarkowego oraz od zakresu potencjału. Zjawisko powstawania pików "anodic excursion peaks" od zawsze było w centrum uwagi wielu naukowców. W tej pracy zachowanie się powyższego zjawiska (AEP) zostało zbadane metodami dynamicznej elektrochemicznej spektrokopii impedancyjnej, mikroskopu sił atomowych oraz chronowoltamperometrii....
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Dynamic Electrochemical Impedance Spectroscopy (DEIS) as a Tool for Analyzing Surface Oxidation Processes on Boron-Doped Diamond Electrodes
PublikacjaSurface oxidation processes play a key role in understanding electrochemical properties of boron-doped diamond (BDD) electrodes. The type of surface termination groups, which create the potential window of electrolytic water stability or hydrophobicity, influences such properties. In this study the kinetics of oxidation process under anodic polarization were studied in situ by means of Dynamic Electrochemical Impedance Spectroscopy...
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Effect of Compounding Conditions on Static and Dynamic Mechanical Properties of High Density Polyethylene/Ground Tire Rubber Blends
PublikacjaSearching for new and cost-effective methods of waste rubber recycling is a subject of research in many scientific centers in the world. In this paper there are presented results of the research of the extrusion process of cheap and environmentally friendly thermoplastic compositions containing 50 % wt. of masses of ground tire rubber (GTR). The aim of this study was to determine the relationship between the mixing conditions and...
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Dynamic analysis of lightweight structure of the Viaduct Millau in France subjected to the wind fluctuations described by Karman’s and Davenport’s spectrum
PublikacjaThe article presents numerical simulations for wind impact modelling on the Millau Viaduct structure in France performed with two independent spectrum generation methods. The viaduct's construction in affected by strong forces, as it is situated in the Tarn river's valley. Thus, the loading coming from the wind cannot be modelled, the way it is in case of simple structures as static loading, but as a loading in a form of a spectrum...
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Electrical and mechanical characterization of two-phase alloys by means of scanning probe microscopy in dynamic impedance spectroscopy mode
PublikacjaDynamic impedance spectroscopy, evaluated for measuring non-stationary systems, was used in combination with scanning probe microscope. Using this approach, localized impedance measurements in the AFM contact mode could be carried out. Additionally, impedance–force curves were made at each phase of investigated materials to illustrate the relation between impedance and the force applied to a probe. Therefore, correlation of electrical...
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Distributed System for Monitoring of the Large Scale Infrastructure Structures Based on Analysis of Changes of its Static and Dynamic Properties
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Fast, solvent-free synthesis of ferrocene-containing organic cages via dynamic covalent chemistry in the solid state
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Implementations of Nosé–Hoover and Nosé–Poincaré thermostats in mesoscopic dynamic simulations with the united-residue model of a polypeptide chain
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Dynamic range comparison of voltage-mode and current-mode state-space Gm-Cbiquad filters in reciprocal structures
PublikacjaW pracy dokonano porównania zakresu dynamicznego bikwadratowych filtrówGm-C zmiennych stanu, których struktury układowe oparte są na zasadzie tran-sformacji układu dołączonego. Przeprowadzono rozważania teoretyczne w wynikuktórych określono ogóne formuły zakresu dynamicznego dla klasy filtrów Gm-Ctrybu napięciowego i prądowego. Weryfikacja rezultatów teoretycznych byłazrealizowana za pomocą symulatora SPICE.
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Dynamic GPU power capping with online performance tracing for energy efficient GPU computing using DEPO tool
PublikacjaGPU accelerators have become essential to the recent advance in computational power of high- performance computing (HPC) systems. Current HPC systems’ reaching an approximately 20–30 mega-watt power demand has resulted in increasing CO2 emissions, energy costs and necessitate increasingly complex cooling systems. This is a very real challenge. To address this, new mechanisms of software power control could be employed. In this...
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A Probe into the Corrosion Behavior of a WE43B Magnesium Alloy in a Simulated Body Fluid using Dynamic Electrochemical Impedance Spectroscopy
PublikacjaWE43B is one of the newest Mg alloys with practical application in biomedical implant technology. This work attempts to scrutinize the corrosion characteristics of WE43B alloy in a simulated body fluid (SBF) at a typical body temperature. The dynamic-electrochemical impedance spectroscopy with the capacity to track changes on surfaces in a dynamic corrosive system is used in combination with other classical techniques namely, linear...
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Methodology of generation of CFD meshes and 4D shape reconstruction of coronary arteries from patient-specific dynamic CT
PublikacjaDue to the difficulties in retrieving both the time‑dependent shapes of the vessels and the generation of numerical meshes for such cases, most of the simulations of blood flow in the cardiac arteries use static geometry. The article describes a methodology for generating a sequence of time‑dependent 3D shapes based on images of different resolutions and qualities acquired from ECG‑gated coronary artery CT angiography. The precision...
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DEPO: A dynamic energy‐performance optimizer tool for automatic power capping for energy efficient high‐performance computing
PublikacjaIn the article we propose an automatic power capping software tool DEPO that allows one to perform runtime optimization of performance and energy related metrics. For an assumed application model with an initialization phase followed by a running phase with uniform compute and memory intensity, the tool performs automatic tuning engaging one of the two exploration algorithms—linear search (LS) and golden section search (GSS), finds...
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Highly efficient maximum power point tracking control technique for PV system under dynamic operating conditions
PublikacjaThe application of small-scale electrical systems is widespread and the integration of Maximum Power Point Tracking (MPPT) control for Photovoltaic systems with battery applications further enhances the techno-economic feasibility of renewable systems. For this purpose, a novel MPPT control system using Dynamic Group based cooperation optimization (DGBCO) algorithm is utilized for PV systems. The population in the DGBCO is divided...
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Dynamic modeling of non-cylindrical curved viscoelastic single-walled carbon nanotubes based on the second gradient theory
PublikacjaThis paper is devoted to the theoretical study of the dynamic response of non-cylindrical curved viscoelastic single-walled carbon nanotubes (SWCNTs). The curved nanotubes are largely used in many engineering applications, but it is challenging in understanding mechanically the dynamic response of these curved SWCNTs when considering the influences of the material viscosity. The viscoelastic damping effect on the dynamic response...
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Investigation of the electrochemical behaviour of AA1050 aluminium alloy in aqueous alkaline solutions using Dynamic Electrochemical Impedance Spectroscopy
PublikacjaThe paper presents the electrochemical behaviour of aluminium alloy AA1050 in aqueous alkaline media in the pH range 14–8.5. Electrochemical study was applied in order to obtain comprehensive information on the mechanism and kinetics of the process of anodic dissolution of aluminium, supplemented by monitoring of surface topography using an electron microscope. The corrosion rate of AA1050 increases with increasing concentration...
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EXHAUST GAS TEMPERATURE MEASUREMENTS IN DIAGNOSTICS OF TURBOCHARGED MARINE INTERNAL COMBUSTION ENGINES PART II DYNAMIC MEASUREMENTS
PublikacjaThe second part of the article describes the technology of marine engine diagnostics making use of dynamic measurements of the exhaust gas temperature. Little-known achievements of Prof. S. Rutkowski of the Naval College in Gdynia (now: Polish Naval Academy) in this area are presented. A novel approach is proposed which consists in the use of the measured exhaust gas temperature dynamics for qualitative and quantitative assessment...
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New perspective on the in vivo use of cold stress dynamic thermography in integumental reconstruction with the use of skin-muscle flaps
PublikacjaAmong the problems encountered by plastic surgeons is the reconstruction of defects following tumors. One of the reconstructive options is TRAM flap. Despite that anatomy is well-explored, marginal flap necrosis may develop. To minimize complications imaging examinations was designed to determine the degree of flap perfusion. One of them is the thermographic examination.
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The Experimental Determination of Bearings Dynamic Coefficients in a Wide Range of Rotational Speeds, Taking into Account the Resonance and Hydrodynamic Instability
PublikacjaMethods for the experimental determination of dynamic coefficients are commonly used for the analysis of various types of bearings, including hydrodynamic, aerodynamic and foil bearings. There are currently several algorithms that allow estimating bearing dynamic coefficients. Such algorithms usually use various excitation techniques applied to rotor–bearings systems. So far only a small number of scientific publications show how...
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Evaluation of Temperature Influence on Electrochemical Processes Occurring in a Lithium-Ion Supercapacitor with the Use of Dynamic Electrochemical Impedance Spectroscopy
PublikacjaIn order to obtain the full impedance characteristics of a lithium-ion capacitor as a function of temperature, the authors proposed the use of dynamic electrochemical impedance spectroscopy. Impedance tests were carried out under wide range of dynamic temperature changes for lithium-ion supercapacitors. Significant differences in electrochemical processes were observed as a result of working temperature. Moreover, the quality of...
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High Dynamic Range Microwave Displacement and Rotation Sensors Based on the Phase of Transmission in Groove Gap Waveguide Technology
PublikacjaThis research is focused on the design and realization of displacement sensors in gap waveguide technology. It is shown that with a small but fundamental change in the structure of a conventional gap waveguide, a linear displacement can be sensed. To this end, a unique feature of gap waveguides, i.e. the fact that no electrical connection between the top and bottom parts of the gap waveguide is required, is used. It is further shown...
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The influence of dynamic load changes on temporary impedance in hydrogen fuel cells, selection and validation of the electrical equivalent circuit
PublikacjaTo achieve optimal performance of a fuel cell, a reliable monitoring and diagnostic method is required. The currently utilized methods give limited information or they are impossible to use under dynamic working conditions. To obtain comprehensive information about the fuel cell operation we utilized novel dynamic electrochemical impedance spectroscopy. Impedance measurements in dynamic mode were performed on a hydrogen fuel cell,...
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Problemy drgań trybun stalowych poddanych oddziaływaniom dynamicznym = Vibration problems of steel grandstands under dynamic loads
PublikacjaW niniejszym artykule przedstawione zostały wyniki badań eksperymentalnych i analiz numerycznych dotyczące zachowania się trybun stalowych poddanych oddziaływaniom dynamicznym. Z uwagi na coraz bardziej powszechne stosowanie tych konstrukcji jako wyposażenia np. stadionów sportowych oraz na ich obciążenie tłumem ludzi trybuny stalowe są konstrukcjami stale narażonymi na oddziaływania dynamiczne. Lekkie i smukłe elementy z jakich...
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Increased inspiratory resistance affects the dynamic relationship between blood pressure changes and subarachnoid space width oscillations
PublikacjaBackground and objective Respiration is known to affect cerebrospinal fluid (CSF) movement. We hypothesised that increased inspiratory resistance would affect the dynamic relationship between blood pressure (BP) changes and subarachnoid space width (SAS) oscillations. Methods Experiments were performed in a group of 20 healthy volunteers undergoing controlled intermittent Mueller Manoeuvres (the key characteristic of the procedure...
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Incremental Dynamic Analysis and Fragility Assessment of Buildings with Different Structural Arrangements Experiencing Earthquake-Induced Structural Pounding
PublikacjaStructural pounding is considered as one of the most critical phenomena occurring during earthquakes. This paper presents the incremental dynamic analysis and fragility assessment of buildings experiencing earthquake-induced pounding. Three 3-D buildings with different number of storeys and under different structural arrangements have been considered. Three pounding scenarios have been taken into account, i.e. pounding between...
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Coupled elasto-plastic-damage model with non-local softening enhanced by viscosity to describe dynamic concrete behaviour
PublikacjaW artykule zaproponowano model do opisu betonu podczas dynamicznego obciążenia. Przyjęto model sprężysto-plastyczny z degradacją sztywności i nielokalnym osłabieniem rozszerzony o lepkość. Obliczenia MES dla elementów betonowych pod obciążeniem dynamicznym o różnej prędkości obciążenia porównano z doświadczeniami.
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FE investigations of dynamic shear localization in granular bodies within non-local hypoplasticity using ALE formulation
PublikacjaW artykule pokazano wyniki MES dotyczące powstawania lokalizacji odkształceń stycznych w materiałach granulowanych w 2 problemach dynamicznych: podczas ściskania dwuosiowego oraz przepływu silosowego. Obliczenia wykonano na bazie nielokalnego prawa hipoplastycznego. Zastosowano podejście mieszane lagranżowsko-eulerowskie.
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Kierunek wzrostu strumienia mocy w układzie napędu i sterowania hydrostatycznego. Graficzne przedstawianie mocy strat energetycznych oraz mocy rozwijanych w elementach układu. Część II. Układy ze sterowaniem dławieniowym równoległym i ze sterowaniem objętościowym prędkości silnika hydraulicznego obrotowego
PublikacjaPrzedstawiono interpretację graficzną mocy strat energetycznych występujących w elementach układów napędu i sterowania hydrostatycznego, a także mocy rozwijanych przez te elementy. Dokonano analizy układu indywidualnego ze sterowaniem dławieniowym równoległym prędkości silnika hydraulicznego obrotowego, układu indywidualnego ze sterowaniem objętościowym, pompą o zmiennej wydajności, prędkości silnika hydraulicznego obrotowego,...
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Badania emisji lotnych związków organicznych podczas nalewu asfaltu do autocystern oraz budowy dróg asfaltowych = Emission of volatile organic compounds from road bitumen during tank filling and road paving
PublikacjaOstatnio ma miejsce dyskusja poświęcona emisji lotnych związków organicznych towarzyszącej "niehermetycznemu" nalewowi asfaltów oraz budowie dróg asfaltowych. Asfalt naftowy wytwarzany jest poprzezutlenianie pozostałości z destylacji próżniowej. Zarówno na etapie destylacji próżniowej ropy naftowej, jak również w reaktorach utleniania asfaltu może dochodzić do przegrzewania wsadu na elementach grzejnych instalacji, a w wyniku zachodzi...
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Wavepacket of the Universe and its Spreading
PublikacjaWavepackets in quantum mechanics spread and the Universe in cosmology expands. We discuss a formalism where the two effects can be unified. The basic assumption is that the Universe is determined by a unitarily evolving wavepacket defined on space-time. Space-time is static but the Universe is dynamic. Spreading analogous to expansion known from observational cosmology is obtained if one regards time evolution as a dynamical process...
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Interval estimator for chlorine monitoring in drinking water distribution systems under uncertain system dynamics, inputs and state measurement errors
PublikacjaThe design of interval observer for estimation of unmeasured state variables for application to drinking water distribution systems is described in this paper. In particular, it considers the design of such observer for estimation of water quality described by free chlorine concentration. An interval observer is derived to produce robust interval bounds on the estimated water quality state variables. The stability and robustness...
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Dynamics of hepatitis B virus quasispecies heterogeneity in association with nucleos(t)ide analogue treatment determined by MALDI-TOF MS
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Phonon confinement and interface lattice dynamics of ultrathin high-k rare earth sesquioxide films: the case of Eu2O3 on YSZ(001)
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Arginine-, d-arginine-vasopressin, and their inverso analogues in micellar and liposomic models of cell membrane: CD, NMR, and molecular dynamics studies
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Ergodicity and model quality in template-restrained canonical and temperature/Hamiltonian replica exchange coarse-grained molecular dynamics simulations of proteins
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Structural elucidation of transmembrane transporter protein bilitranslocase: Conformational analysis of the second transmembrane region TM2 by molecular dynamics and NMR spectroscopy
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Tackling Air Pollution in Cities with Modelling and Simulation: Remote Group Model Building as an Educational Tool Supporting System Dynamics Modelling
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Molecular dynamics simulations reveal the balance of forces governing the formation of a guanine tetrad—a common structural unit of G-quadruplex DNA
PublikacjaG-quadruplexes (G4) are nucleic acid conformations of guanine-rich sequences, in which guanines are arranged in the square-planar G-tetrads, stacked on one another. G4 motifs form in vivo and are implicated in regulation of such processes as gene expression and chromosome maintenance. The structure and stability of various G4 topologies were determined experimentally; however, the driving forces for their formation are not fully...
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Redundantly Actuated 3RRR Parallel Planar Manipulator - Numerical Analyses of its Dynamics Sensitivity on Modifications of its Platform’s Inertia Parameters
PublikacjaIn the paper, numerical analyses, as well as dynamics of a complex mechanism, are presented. Two objectives are crucial for the paper: inverse dynamic model is needed (dedicated to be use in the model predictive controller); an identification method is searched (some trajectory parameters are controlled, when specific trajectory is tracked under an open-loop model-based control), as selected parameters must be identified for the...
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Toward mechanosynthesis of diamondoid sructures: viii. quantum-chemical molecular dynamics simulations of hexagonal silicon-iv structure synthesis with stm
Publikacjaw tej publikacji badano metodami kwantowo-chemicznymi różne strategie mechanosyntezy heksagonalnego krzemu iv. określono przybliżone warunki mechanosyntezy krzemu w formie lonsdaleitu za pomocą uhv-spm.
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Characteristics of hydration water around hen egg lysozyme as the protein model in aqueous solution. FTIR spectroscopy and molecular dynamics simulation
PublikacjaW niniejszej pracy przedstawiono wyniki badań dotyczące hydratacji białka modelowego - lizozymu z jaja kurzego w roztworze wodnym. Wiodącą techniką stosowaną w badaniach była spektroskopia oscylacyjna FTIR z zastosowaniem techniki rozcieńczenia izotopowego wody półciężkiej HDO w roztworze wody zwykłej. Analiza widma HDO przy pomocy "metody widm zaburzonych" pozwoliła na wyizolowanie widma wody zaburzonej przez lizozym, a tym samym...
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Effect of heat treatment on the diffusion intermixing and structure of the Cu thin film on Si (111) substrate: a molecular dynamics simulation study
PublikacjaThis work is devoted to the study of the diffusion process at the interface between copper films with a thickness of 2, 3, 4, 7 and 10 atomic monolayers and silicon substrate by molecular dynamics simulation method. For this purpose, the variation of the concentration of copper and silicon along the perpendicular direction to the interface was investigated. An analysis of the density profile along this direction made it possible...