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Search results for: molecular dynamic simulation
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Mechanical model of fascia-implant structure. Finite element simulation.
PublicationPraca dotyczy modelowania i symulacji syntetycznych implantów chirurgicznych stosowanych w leczeniu przepulin brzusznych metodą laparoskowpową. Prponowane są modele matematyczne a ich prawidłowość weryfikowana jest na podstawie badań doświadczalnych zachowania się modeli fizycznych wszczepionych implantów pod wpływem obciążeń wynikających z fizjologii człowieka. Nakreślona jest metodologia oceny trwałości połączenia siatki chirurgicznej...
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Finite element simulation of cross shaped window panel supports
PublicationThe aim of the work is to verify suitability of cross-shaped window panel supports for mullion-transom wall systems. The Finite Element Method (FEM) is chosen to determine the behaviour of stainless steel elements under loading. The advanced non-linear numerical simulations are carried out using an implicit FEM software package MSC.Marc. This study is proposed to initiate the comprehensive investigation of mechanical properties...
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Simulation of ammonia combustion in dual-fuel compression-ignition engine
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Simulation of induction hardening of flat surfaces of moving massive elements
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Geo-engineering computer simulation seems attractive but is it the real world?
PublicationCorrect formulation of the differential equation system for equilibriom conditions of subsoil, especially in terms of controlled numerical calculation, is discussed. The problem of solution stability is also considered. The solution of problems, which are ill-posed, have no practical value in the majority of cases and is this way the engineering prognosis can lead to real disaster. The object of this paper is quite relevant if...
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Respiratory system modelling and simulation based on the forced oscillation technique
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Respiratory system modelling and simulation basing on the forced oscilation technique
PublicationConventional methods of testing lung functioning demand a specific respiratory action of the patient. In contrast, the forced oscillation technique (fot) provides measurements obtained with a minimal cooperation of the subject. The aim of this study is to verify the usefulness of the forced oscillation technique modelling in respiratory system diagnosing. in order to do it two models of fot measurements have been considered: the...
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Design and simulation of excitation laser system for in-situ Raman monitoring
PublicationPraca opisuje projekt oraz kontrukcję laserowego pobudzania próbek cienkowarstwowych. Zaprezentowana modelowanie optyczne systemu pobudzania oraz konfigurację prototypu. Układ znajdzie zastosowanie w długoogniskowym spektroskopie ramanowskim pracującym na stanowisku PA CVD.
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Probabilistic sensitivity of limit states of structures. The Monte Carlo simulation
PublicationPraca zawiera koncepcję badania wrażliwości stanów granicznych konstrukcji na zmiany poszczególnych zmiennych podstawowych, w oparciu o procedurę symulacyjną Monte Carlo. Sformułowanie ogólne metody oparte jest na analizie stanów granicznych konstrukcji, wprowadzona metoda losowa umożliwia badania histogramu stanu granicznego oraz estymację niezawodności / prawdopodobieństwa awarii konstrukcji.
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Numerical Simulation of Operating Parameters of the Ground Source Heat Pump
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Simulation-driven design of compact ultra-wideband antenna structures
PublicationPurpose–The purpose of this paper is to investigate strategies and algorithms for expedited designoptimization and explicit size reduction of compact ultra-wideband (UWB) antennas.Design/methodology/approach–Formulation of the compact antenna design problem aiming atexplicit size reduction while maintaining acceptable electrical performance is presented. Algorithmicframeworks are described suitable for handling various design situations...
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Monitoring of concrete curing in extradosed bridge supported by numerical simulation
PublicationThe paper describes a mathematical model of concrete curing taking into account kinetics of setting reactions. The numerical model is implemented in the author’s program that was used to monitor thermal effects recorded in the concrete bottom plate of the extradosed bridge. Numerical approach was verified by experimental measurements and used for assessment of the current compressive strength due to degree of hydration of fresh...
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Using GPUs for Parallel Stencil Computations in Relativistic Hydrodynamic Simulation
PublicationThis paper explores the possibilities of using a GPU for complex 3D finite difference computation. We propose a new approach to this topic using surface memory and compare it with 3D stencil computations carried out via shared memory, which is currently considered to be the best approach. The case study was performed for the extensive computation of collisions between heavy nuclei in terms of relativistic hydrodynamics.
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Numerical simulation of asphalt mixtures fracture using continuum models
PublicationThe paper considers numerical models of fracture processes of semi-circular asphalt mixture specimens subjected to three-point bending. Parameter calibration of the asphalt mixture constitutive models requires advanced, complex experimental test procedures. The highly non-homogeneous material is numerically modelled by a quasicontinuum model. The computational parameters are averaged data of the components, i.e. asphalt, aggregate...
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Rapid simulation-driven design of miniaturised dual-band microwave couplers by means of adaptive response scaling
PublicationOne of the major challenges in the design of compact microwave structures is the necessity of simultaneous handling of several objectives and the fact that expensive electromagnetic (EM) analysis is required for their reliable evaluation. Design of multi-band circuits where performance requirements are to be satisfied for several frequencies at the same time is even more difficult. In this work, a computationally efficient design...
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Molecular dynamics study of 4-OH-phenylacetyl- D -Y(Me)FQNRPR-NH 2 selectivity to V1a receptor
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Graph Neural Networks and Structural Information on Ionic Liquids: A Cheminformatics Study on Molecular Physicochemical Property Prediction
PublicationIonic liquids (ILs) provide a promising solution in many industrial applications, such as solvents, absorbents, electrolytes, catalysts, lubricants, and many others. However, due to the enormous variety of their structures, uncovering or designing those with optimal attributes requires expensive and exhaustive simulations and experiments. For these reasons, searching for an efficient theoretical tool for finding the relationship...
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Electron-Induced Decomposition of Uracil-5-yl O-(N,N-dimethylsulfamate): Role of Methylation in Molecular Stability
PublicationThe incorporation of modified uracil derivatives into DNA leads to the formation of radical species that induce DNA damage. Molecules of this class have been suggested as radiosensitizers and are still under investigation. In this study, we present the results of dissociative electron attachment to uracil-5-yl O-(N,N-dimethylsulfamate) in the gas phase. We observed the formation of 10 fragment anions in the studied range of electron...
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EXHAUST GAS TEMPERATURE MEASUREMENTS IN DIAGNOSTICS OF TURBOCHARGED MARINE INTERNAL COMBUSTION ENGINES PART II DYNAMIC MEASUREMENTS
PublicationThe 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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Dynamic Electrochemical Impedance Spectroscopy (DEIS) as a Tool for Analyzing Surface Oxidation Processes on Boron-Doped Diamond Electrodes
PublicationSurface 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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Dynamic GPU power capping with online performance tracing for energy efficient GPU computing using DEPO tool
PublicationGPU 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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Understanding ion–ion and ion–solvent interactions in aqueous solutions of morpholinium ionic liquids with N-acetyl-L-alaninate anion through partial molar properties and molecular dynamics simulations
PublicationAmino acid ionic liquids (AAILs) provide a low toxicity, biodegradable alternative to conventional ionic liquids, while also maintaining solubility in water. Densities and sound velocities of aqueous solutions of four amino acid ionic liquids (AAILs), based on the N-alkyl-N-methylmorpholinium ([Mor1,R], R = 2, 3, 6, 8) cation and N-acetyl-L-alaninate ([N-Ac-L-Ala]) anion were measured at T = (293.15–313.15) K and at atmospheric...
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Novel 1,2,3-Triazole Derivatives as Mimics of Steroidal System—Synthesis, Crystal Structures Determination, Hirshfeld Surfaces Analysis and Molecular Docking
PublicationHerein, we present the synthesis and crystal structures determination of five 4-(1-phenyl-1H-1,2,3-triazol-4-yl)phenol derivatives containing halogen atoms, 6a–e, which may be used as an excellent mimic of steroids in the drug development process. Good quality crystals obtained for all of the synthesized compounds allowed the analysis of their molecular structures. Subsequently, the determined crystal structures were used to calculate...
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Numerical evaluation of dynamic response of an experimentally tested base-isolated and fixed-base steel structure model
PublicationSeismic isolation is recognized as one of the most popular and effective methods of protecting structures during earthquake. The present paper is focused on the comparison be-tween the dynamic responses of buildings with fixed and isolated bases exposed to seismic exci-tations. The aim of the study is to investigate the effectiveness of a simplified base isolation numerical modelling technique using the linear springs. One-storey...
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Scalability of surrogate-assisted multi-objective optimization of antenna structures exploiting variable-fidelity electromagnetic simulation models
PublicationMulti-objective optimization of antenna structures is a challenging task due to high-computational cost of evaluating the design objectives as well as large number of adjustable parameters. Design speedup can be achieved by means of surrogate-based optimization techniques. In particular, a combination of variable-fidelity electromagnetic (EM) simulations, design space reduction techniques, response surface approximation (RSA) models,...
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Pin Angle Thermal Effects on Friction Stir Welding of AA5058 Aluminum Alloy: CFD Simulation and Experimental Validation
PublicationThe friction stir welding (FSW) of tool pin geometry plays a critical role in the final properties of the produced joint. The tool pin geometry directly affects the generation of heat and the flow of internal materials during the FSW process. The effects of the FSW tool pin angle on heat generation and internal flow have not been quantitatively investigated in detail. In this manuscript, a validated Computational Fluid Dynamic...
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Increased inspiratory resistance affects the dynamic relationship between blood pressure changes and subarachnoid space width oscillations
PublicationBackground 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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CREATING A RANKING OF DIAGNOSTIC PARAMETERS FOR THE DYNAMIC PROCESS OF A MARINE COMBUSTION ENGINE IN THE ASPECT OF MULTI-CRITERIA EVALUATIONS
PublicationThe change of some of the engine’s structural parameters affects the change of toxic compound emission in exhaust gases. It mainly applies to the damage sustained by the charge exchange system as well as the fuel system and the engine supercharging system. These changes are definitely higher during dynamic states and the related transient states. As such, it is possible to speak of a diverse sensitivity of the diagnostic parameters...
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Effect of Compounding Conditions on Static and Dynamic Mechanical Properties of High Density Polyethylene/Ground Tire Rubber Blends
PublicationSearching 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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Slow growth conservation and molecular characterization of Deutzia scabra Thunb
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Morphometric and molecular characterisation of Cyprinus carpio × Carassius auratus hybrids
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The structure of rarefied and densified PbSiO3 glass: a molecular dynamics study.
PublicationArtykuł przedstawia wyniki symulacji dynamiczno-molekularnychstruktury rozrzedzonego i zagęszczonego szkła PbSiO3 (w zakresie gęstości od 3000 kg/m3 do 8000 kg/m3). Otrzymane wyniki dokładnie przedyskutowano pod kątem blisko- i średnio-zasięgowego uporządkowania atomów i porównano ze strukturą szkła PbSiO3 o normalnej gęstości (5970kg/m3) oraz ze strukturą rozrzedzonych i zagęszczonych szkieł PbGeO3.
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Cationic or anionic surfactant oscillators for molecular recognition of taste substances
PublicationOtrzymano krzywe oscylacyjne róznicy potencjału elektrochemicznego miedzy fazami wodnymi oscylatora zawierajacego jonowy surfanktant. Były one analizowane poprzez konsrukcje portretów fazowych uzywając metody opóźnienia czasowego. Kształt portertów fazowych jest rożny dla układów z kationowym lub anionowym surfanktantem. Szeregi wzrostu powierzchni atraktorów dla tych dwoch oscylatorów sa także rózne.
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Oscillators with anionic surfactants as systems for molecular recognition of taste substances
PublicationZaprezentowano, charakterystyki oscylacyjne układów trojfazowych, ktore mogą byc uzyte do rozpoznawania substancji smakowych. Zaobserwowano, że zmiany osylacyjne róznicy potencjału elektrycznego miedzy fazami wodnymi zależą od rodzaju substancji smakowej obecnej w układzie. Ich rózne wartosci poczatkowe są ważną cechą z punktu mozliwości zastosowania tych układów w sensorach smaku. Dla kazdego układu wyznaczono portrety fazowe...
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Molecular modelling of amphotericin B-ergosterol primary complex in water
PublicationBadano właściwości pierwotnego kompleksu amfoterycyny B z ergosterolem przy pomocy symulacji dynamiki molekularnej. Otrzymane w wyniku naszych symulacji rezultaty słabo odpowiadają postulowanym przez innych autorów modelom kompleksu antybiotyk-sterol. Z drugiej strony uzyskane geometrie nie są sprzeczne z wynikami eksperymentów biofizycznych dotyczących powstawania kompleksów w wodzie i w środowisku wodno-alkoholowym.
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Molecular modelling of membrane sterols with the use of the GROMOS 96 forcefield
PublicationPodstawowym zadaniem tego projektu było udowodnienie zasadności stosowania pola siłowego GROMOS 96 do symulacji steroli błonowych metodą dynamiki molekularnej. Uzyskane wyniki jasno wskazują, że to pole siłowe bardzo dobrze nadaje się do symulacji silnie lipofilowych układów.
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Cation diffusion coefficients in CuAgI via molecular dynamics simulations
PublicationPraca prezentuje wyniki analizy strukturalnej otrzymane poprzez symulacje dynamiczno-molekularne (zespół NpT, dwuciałowy potencjał Vashisty-Rahmana) superjonowego związku o składzie (1-x)Cu-xAg-I, x = 0.0, 0.25, 0.5, 0.75, 1.0). Wyznaczono wartość współczynnika dyfuzji kationów i energii aktywacji w funkcji składu szkła i temperatury. Otrzymane rezultaty porównano z danymi literaturowymi.
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Molecular Determinants of Proton Transfer in ATP Synthase FO Complex
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Current molecular methods for the detection of hepatitis B virus quasispecies
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Current rectification in molecular junctions produced by local potential fields
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Molecular Dynamics of a Vasopressin V2 Receptor in a Phospholipid Bilayer Membrane
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Functionalized polypyrroles. New molecular materials for electrocatalysis and related applications
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Raman spectroscopy analysis of molecular configuration forms of the macular xanthophylls
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Porphyrazines as Molecular Scaffolds: Flexible Syntheses of Novel Multimetallic Complexes
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FT-IR studies of molecular interactions in formamide-methanol mixtures
PublicationTechniką ATR zmierzono widma FT-IR roztworów metanolu(MeOH) i formamidu(FA) w całym zakresie ich składu. Przeprowadzono analizę faktorową widm, która wykazała obecność dwóch kompleksów molekularnych matanolu z formamidem. Na podstawie profilów stężeniowych indywiduów absorbujących wyznaczono średni skład kompleksów w zależności od składu mieszaniny. Przeprowadzono również analizę pasma CO formamidu metodą widm różnicowych. Wyniki...
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Molecular interaction sensors: a new detector platform for separation methods
PublicationPotencjometria jest nową metodą detekcji dla chromatografii cieczowej (LC)i elektroforezy kapilarnej (CE). Zastosowanie potencjometrii dla chromatograficznych technik wynika z faktu, że sygnał z detektora jest zależny od stanu rozdzielenia analitów nad pokryciem sensora i od rodzaju eluentu. Rozdzielenie analitu powoduje zmiany potencjału, a zmiany te można zaklasyfikować jako potencjometryczne. Do opisu ilościowego potrzebny jest...
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Parkinson’s disease: Etiopathogenesis, molecular basis and potential treatment opportunities
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Molecular Modeling of Interaction of the Vasopressin Analogs with Vasopressin and Oxytocin Receptors
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PF5 and PCl5 interacting with water – Comparative study at the molecular level
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Synthesis and hydrogen evolving catalysis of a panchromatic photochemical molecular device
PublicationA dinuclear hydrogen evolution photocatalyst [(tbbpy)2Os(tpphz)PtI2](PF6)2 (tbbpy = 4,4′-tert-butyl-2,2′-bipyridine; tpphz = tetrapyrido[3,2-a:2′,3′-c:2′′,3′′-h:2′′′,3′′′-j]phenazine) is synthesized in order to make use of the broader range of visible light absorption mitigated by the osmium center. In a first step, the activity of the complex for hydrogen evolution is investigated by evaluating the role of different electron donors...