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Search results for: computational grounded theory
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Quasi-solutions for generalized second order differential equations with deviating arguments
PublicationThis paper deal with boundary value problems for generalized second order differential equations with deviating arguments. Existence of quasi-solutions and solutions are proved by monotone iterative method. Examples with numerical results are added.
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Toward mechanosynthesis of diamondoid structures: V. Silicon as the material of choice for preliminary implementation of intermediate generation of nano-machine systems
PublicationStosując ostatnio wprowadzony przez Drexlera ''moduł skalowany stałą sieciową'' KLM, porównano dwa potencjalne nano-materiały, krzem i diament. Szczegółowe porównanie właściwości fizycznych i chemicznych wykazuje, że krzem może być rozważany jako materiał z wyboru dla pierwotnej implementacji pośredniej generacji nano-systemów.
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Towards mechanosynthesis of diamondoid structures: iv. The strategy for preliminary implementation of elenbogen's ''mater as software'' concept
PublicationOpublikowana wcześniej (Molecular Electronics and Molecular Electronic Devices, Vol. 1, Chap. 2, CRC Press, Inc. 1993, pp. 31-83) strategia budowy molekularnych urządzeń ulektronicznych w oparciu o polisilany jest rozszerzona w kierunku koncepcji Ellenbogena ''mater as software'' poprzez rozważenie użycia zamkniętej jednościennej nanorórki jako ostrza STM w celu umożliwienia manipulacji cząsteczkami sililenu.
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THE PERFORMANCE OF SELECTED AB INITIO METHODS IN ESTIMATING ELECTRON BINDING ENERGIES OF SUPERHALOGEN ANIONS
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From the Dynamic Lattice Liquid Algorithm to the Dedicated Parallel Computer – mDLL Machine
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Measurements and Simulations of Engineered Ultrasound Loudspeakers
PublicationSimulation and measurement results of the sound emitted from an ultrasound custom-made system with high spatial directivity are presented. The proposed system is using modulated ultrasound waves which demodulate in nonlinear medium resulting in audible sound. The system is aimed at enhancing the users’ personal audio space, therefore the measurements are performed using the Head and Torso Simulator which provides realistic reproduction...
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Explicit and implicit difefrence methods for quasilinear first order partial functional differential equations.
PublicationInitial boundary value problems of the Dirichlet type for quasilinear functional differential equations are considered. Explicit difference schemes of the Euler type and implicit difference methods are investigated. Suffcient conditions for the convergence of approximate solutions are given and comparisons of the methods are presented. It is proved that assumptions on the regularity of given functions are the same for both classes...
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Molecular docking studies towards development of novel Gly-Phe analogs for potential inhibition of Cathepsin C (dipeptidyl peptidase I).
PublicationCathepsin C is a cysteine protease required for activation of various pro-inflammatory serine proteases and, essentially, is of interest as a therapeutic target. Cathepsin C coordinate system was employed as a model to study the interaction of some already available inhibitors of Cathepsin C. Compounds containing Gly-Phe fragment with functional groups at its ends were designed by knowledge based approach. Using AutoDock and...
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COMPUTER-AIDED DESIGN OF ORGANOPHOSPHORUS INHIBITORS OF UREASE
PublicationBased on the structure of the most potential inhibitor diamidophosphate, various novel groups of inhibitors were developed by knowledge-based design approach with covalent carbon-phosphorus or carbon-phosphorus-carbon bond to improve hydrolytic stability to inhibit the microbial ureases. Designed compounds were evaluated with 10 (LigScore1, LigScore2, PLP1, PLP2, JAIN, PMF, PMF04, LUDI_1, LUDI_2 and LUDI_3) different scoring functions...
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State-of-the-Art Review on Determining One-Dimensional Consolidation Parameters Based on Compression and Distribution of Pore Water Pressure: Coefficient of Consolidation (cv), End of Primary (EOP) Consolidation
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Structure of Small Platinum Clusters Revised
PublicationW pracy opisano wyniki obliczeń metodą DFT struktury 2-15 atomowych klastrów platyny.
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Toward mechanosynthesis of diamondoid sructures: viii. quantum-chemical molecular dynamics simulations of hexagonal silicon-iv structure synthesis with stm
Publicationw 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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Solving boundary value problems for delay differential equations by a fixed-point method
PublicationOgólne liniowe zagadnienie brzegowe dla nieliniowego układu równań różniczkowych z opóźnieniem jest redukowane do zagadnienia o punkcie stałym odpowiedniego operatora a następnie poszukiwany punkt stały tego operatora jest przybliżany funkcją kawałkami liniową zdefiniowaną poprzez jej wartości w węzłach. Przy odpowiednich założeniach istnienie tego punktu stałego jest równoważne istnieniu tzw. epsilon przybliżonych punktów stałych...
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Toward mechanosynthesis of diamondoid structures: vii. simple strategy of building atomically perfect spm tip through attachment of c60 molecule to commercial silicon tip by controlled hydrogen atom desorption from tip asperity si(111) silicon surface
PublicationZaproponowano strategię unieruchomienia cząsteczki c60 na ostrzu chandlowego czujnika spm zbudowanego z krzemu. strategia składa się z czterech prostych etapów i prowadzi do ostrza spm o atomowo zdefiniowanej budowie. modelowanie właściwości ostrza sugeruje, że mogło by ono mieć zastosowanie w mechanosyntezie.
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Cost-Effective and Sufficiently Precise Integration Method Adapted to the FEM Calculations of Bone Tissue
PublicationThe technique of Young’s modulus variation in the finite element is not spread in biomechanics. Our future goal is to adapt this technique to bone tissue strength calculations. The aim of this paper is to present the necessary studies of the element’s integration method that takes into account changes in material properties. For research purposes, a virtual sample with the size and distribution of mechanical properties similar...
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Numerical solution of threshold problems in epidemics and population dynamics
PublicationA new algorithm is proposed for the numerical solution of threshold problems in epidemics and population dynamics. These problems are modeled by the delay-differential equations, where the delay function is unknown and has to be determined from the threshold conditions. The new algorithm is based on embedded pair of continuous Runge–Kutta method of order p = 4 and discrete Runge–Kutta method of order q = 3 which is used for the...
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Toward Mechanosynthesis of diamondoid structures: III. Quantum-chemical study of silylene molecule and silicon atom transfer mechanism from caped SWCNT tip to the reaction center on a hydrogenated Si(111) surface
PublicationOpublikowana wcześniej (Modelling Simul. Mater. Sci. Eng., Vol. 7, 1999, pp. 43-58) strategia mechanosyntezy struktur krzemu na uwodornionej płaszczyźnie Si(111) została poszerzona poprzez uwzględnienie ostrza w postaci zamkniętej SWCNT jako urządzenia kontrolującego położenie cząsteczki sililenu oraz atomu krzemu.
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On root finding algorithms for complex functions with branch cuts
PublicationA simple and versatile method is presented, which enhances the complex root finding process by eliminating branch cuts and branch points in the analyzed domain. For any complex function defined by a finite number of Riemann sheets, a pointwise product of all the surfaces can be obtained. Such single-valued function is free of discontinuity caused by branch cuts and branch points. The roots of the new function are the same as the...
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Mechanical Properties of Single-Walled Carbon Nanotubes with AIREBO Force-Filed
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Basic Hand Gestures Classification Based on Surface Electromyography
PublicationThis paper presents an innovative classification system for hand gestures using 2-channel surface electromyography analysis. The system developed uses the Support Vector Machine classifier, for which the kernel function and parameter optimisation are conducted additionally by the Cuckoo Search swarm algorithm. The system developed is compared with standard Support Vector Machine classifiers with various kernel functions. The average...
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Toward Mechanosynthesis of Diamondoid Structures: X. Commercial Capped CNT SPM Tip as Nowadays Available C2 Dimer Placement Tool for Tip-Based Nanofabrication
PublicationAccording to Drexler, advanced mechanosynthesis will employ advanced nano-machines, but advanced nano-machines will themselves be products of advanced mechanosynthesis. This circular relationship must be broken via TBN technology development. In this article, the possibility of using easily available commercial CNT tips to assemble carbon-based intermediate generations of nano-devices is considered. Mechanosynthesis of a target...
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Toward Mechanosynthesis of Diamondoid Structures: IX Commercial Capped CNT Scanning Probe Microscopy Tip as Nowadays Available Tool for Silylene Molecule and Silicon Atom Transfer
PublicationAccording to K. E. Drexler, advanced mechanosynthesis will employ advanced nanomachines, but advanced nanomachines will themselves be product of advanced mechanosynthesis. This circular relationship must be broken in SPM technology development. In the article, the possibility of use easy available commercial CNT tips to assembly silicon-based intermediate generations of nano-devices is considered. Mechanosynthesis of a target class...
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A Review: Applications of the Spectral Finite Element Method
PublicationThe Spectral Finite Element Technique (SFEM) has Several Applications in the Sciences, Engineering, and Mathematics, which will be Covered in this Review Article. The Spectral Finite Element Method (SFEM) is a Variant of the Traditional Finite Element Method FEM that Makes use of Higher Order Basis Functions (FEM). One of the most Fundamental Numerical Techniques Employed in the Numerical Simulation is the SFEM, which Outperforms...
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Mechanism of recognition of parallel G-quadruplexes by DEAH/RHAU helicase DHX36 explored by molecular dynamics simulations
PublicationBecause of high stability and slow unfolding rates of G-quadruplexes (G4), cells have evolved specialized helicases that disrupt these non-canonical DNA and RNA structures in an ATP-dependent manner. One example is DHX36, a DEAH-box helicase, which participates in gene expression and replication by recognizing and unwinding parallel G4s. Here, we studied the molecular basis for the high affinity and specificity of DHX36 for parallel-type...
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Seismic Pounding Between Bridge Segments: A State-of-the-Art Review
PublicationEarthquake-induced structural pounding in bridge structures has been observed in several previous seismic events. Collisions occur at the expansion joints provided between adjacent decks or between the deck and abutment. Pounding between the structural elements may lead to severe damages and even to the unseating of the bridge in certain cases. Several investigations have been performed to study pounding in bridges under uniform...
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Data-Driven Modeling of Mechanical Properties of Fiber-Reinforced Concrete: A Critical Review
PublicationFiber-reinforced concrete (FRC) is extensively used in diverse structural engineering applications, and its mechanical properties are crucial for designing and evaluating its performance. The compressive, flexural, splitting tensile, and shear strengths of FRCs are among the most important attributes, which have been discussed more extensively than other properties. The accurate prediction of these properties, which are required...
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Fractional Spectral and Fractional Finite Element Methods: A Comprehensive Review and Future Prospects
PublicationIn this article, we will discuss the applications of the Spectral element method (SEM) and Finite element Method (FEM) for fractional calculusThe so-called fractional Spectral element method (f-SEM) and fractional Finite element method (f-FEM) are crucial in various branches of science and play a significant role. In this review, we discuss the advantages and adaptability of FEM and SEM, which provide the simulations of fractional...
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Machine-Learning Methods for Estimating Performance of Structural Concrete Members Reinforced with Fiber-Reinforced Polymers
PublicationIn recent years, fiber-reinforced polymers (FRP) in reinforced concrete (RC) members have gained significant attention due to their exceptional properties, including lightweight construction, high specific strength, and stiffness. These attributes have found application in structures, infrastructures, wind power equipment, and various advanced civil products. However, the production process and the extensive testing required for...
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Symbolic multibody models for digital-twin applications
PublicationSymbolic generation of multibody systems equations of motion appeared in the 1980s. In addition to their computational advantage over their numerical counterparts, symbolic models can be very easily and straightforwardly interfaced with a wide range of software environments and hardware devices. These two features place this approach in a pole position to participate and intervene in the design of digital twins for systems such...
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High frequency dynamics of an isotropic Timoshenko periodic beam by the use of the Time-domain Spectral Finite Element Method
PublicationIn this work results of numerical simulations and experimental measurements related to the high frequency dynamics of an aluminium Timoshenko periodic beam are presented. It was assumed by the authors that the source of beam structural periodicity comes from periodical alterations to its geometry due to the presence of appropriately arranged drill-holes. As a consequence of these alterations dynamic characteristics of the beam...
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Local Nusselt number evaluation in the case of jet impingement
PublicationJet impingement still is one of demanding cases regarding computational fluid dynamics, due to its highly turbulent behaviour, with occurrence of turbulent-laminar transition. Even recently developed methods exhibit some drawbacks – RANS based simulations lack accuracy, LES and DNS based ones require too much computational time. Hybrid methods also exist, but their development and validation is in progress. Nevertheless, CFD application...
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Implementation of FDTD-compatible Green's function on heterogeneous CPU-GPU parallel processing system
PublicationThis paper presents an implementation of the FDTD-compatible Green's function on a heterogeneous parallel processing system. The developed implementation simultaneously utilizes computational power of the central processing unit (CPU) and the graphics processing unit (GPU) to the computational tasks best suited to each architecture. Recently, closed-form expression for this discrete Green's function (DGF) was derived, which facilitates...
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Implementation of power transformer controlled switching algorithm
PublicationThe article presents two new algorithms of controlled switching the power transformer. The main aim of the paper is to obtain formulas that determine the moments of closing of the circuit breaker poles. The study contains projects of control systems for both algorithms. Mathematical formulas for the time instants of the breaker poles closing were developed on the basis of electric circuit theory and magnetic circuit theory. The...
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Contemporary multifunctional buildings towards a sustainable development of the housing environment
PublicationDevelopment of contemporary urban centers depends on the basis that buildings present more and more complex structures in terms of size and purpose. They are referred to as multifunctional buildings. This aspiration has its origins in the development of urban centers and in the desire to optimize the built-up areas. The article presents the theory of the approach to the design of multifunctional buildings with a focus on the residential...
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Conspiracy beliefs about groups benefitting from the COVID-19 pandemic moderate the relationship between fear of COVID-19 and subjective assessment of the efficacy of preventive measures
PublicationDrawing on the protective motivation theory and parallel response model, in this cross-sectional, questionnaire-based study (N = 212) performed on the general public (age 18-65), we aimed to test the potential interaction effects of fear of COVID-19 and conspiracy beliefs about groups benefitting from the COVID-19 pandemic in predicting subjective assessment of the efficacy of three COVID-19 preventive measures. The results...
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Rough Set Based Modeling and Visualization of the Acoustic Field Around the Human Head
PublicationThe presented research aims at modeling acoustical wave propagation phenomena by applying rough set theory in a novel manner. In a typical listening environment sound intensity is determined by numerous factors: a distance from a sound source, signal levels and frequencies, obstacles’ locations and sizes. Contrarily, a free-field is characterized by direct, unimpeded propagation of the acoustical waves. The proposed approach is...
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ICT Diffusion Trajectories and Economic Development: Empirical Evidence for 46 Developing Countries
PublicationIn economic theory, technology is treated as a crucial factor contributing significantly to economic development. Seminal works of Schumpeter (Theory of economic development. Transaction Publishers, New Brunswick, 1934, J Econ Hist 7:149–159, 1947), Baumol (Am Econ Rev 76:1072–1084, 1986), Gerschenkron (Economic backwardness in economic perspective. Belknap Press, Cambridge, MA, 1962) or Abramovitz (J Econ Hist 46(2):385–406, 1986)...
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Objectivity in the non-Markovian spin-boson model
PublicationObjectivity constitutes one of the main features of the macroscopic classical world. An important aspect of the quantum-to-classical transition issue is to explain how such a property arises from the microscopic quantum theory. Recently, within the framework of open quantum systems, there has been proposed such a mechanism in terms of the so-called spectrum broadcast structures. These are multipartite quantum states of the system...
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A Model of Thermal Energy Storage According to the Convention of Bond Graphs (BG) and State Equations (SE)
PublicationThe main advantage of the use of the Bond Graphs method and State Equations for modeling energy systems with a complex structure (marine power plants, hybrid vehicles, etc.) is the ability to model the system components of different physical nature using identical theoretical basis. The paper presents a method of modeling thermal energy storage, which is in line with basic BG theory. Critical comments have been put forward concerning...
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Effect of the Catalytic Center on the Electron Transfer Dynamics in Hydrogen-Evolving Ruthenium-Based Photocatalysts Investigated by Theoretical Calculations
PublicationThe light-induced relaxation pathways in the molecular photocatalyst [(tbbpy)2Ru(tpphz)PtCl2]2+ are investigated with time-dependent density functional theory calculations together with the Marcus theory of electron transfer (ET). The calculations show that metal (Ru) to ligand (tpphz) charge transfer (MLCT) triplet states are populated following an excitation in the longer wavelength range of the absorption spectrum, but that an...
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Improvement of ships seakeeping performance by application of the Full-scale CFD simulations – case study
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 reflects very difficult operational con-ditions 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,...
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Test loadings of arch bridges
PublicationIn Poland an appreciable developement of bridge building can be seen in recent years. Arch structures are more and more common, because of the original geometrical and aesthetical form, aside with explicit structural system. Paper concerns the applied computational conceptions and researches on an example of two arch bridges. The goal of the studies is to check the correctness of the real construction work and design assumptions,...
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Modelowanie przepływu oleju pomiędzy klockami wzdłużnego łożyska ślizgowego
PublicationW pracy przedstawiono model MES wzdłużnego łożyska ślizgowego, wykonany przy pomocy programu ANSYS. Prezentowany model umożliwia badanie przypadków smarowania zanurzeniowego oraz smarowania wymuszonego. Przedstawiono korzyści stosowania technik CFD (Computational Fluid Dynamic) pozwalających na obserwację ruchu oleju pomiędzy klockami łożyska ślizgowego w przypadku nietypowych konstrukcji systemów smarowania.
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Patch size setup and performance/cost trade-offs in multi-objective antenna optimization using domain patching technique
PublicationA numerical study concerning multi-objective optimization of antenna structures using sequential domain patching (SDP) technique has been presented. We investigate the effect of various setups of the patch size on the operation of the SDP algorithm and possible trade-offs concerning the quality of the Pareto set found by SDP and the computational cost of the optimization process. Our considerations are illustrated using a UWB monopole...
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Analiza nieliniowa powłok z materiałów gradientowych w ośrodku mikropolarnym
PublicationW pracy zaprezentowano analizę powłok z materiałów gradientowych dla zakresu dużych przemieszczeń. Macierz konstytutywna została wyprowadzona dla elementu powłokowego o 6 stopniach swobody w węźle w teorii ośrodka mikropolarnego. Zaprezentowano wyniki numeryczne dla swobodnie podpartej kwadratowej płyty FGM i porównano je z wynikami z literatury oraz uzyskanymi w programie Abaqus.
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An approximation algorithm for maximum P3-packing in subcubic graphs
PublicationW pracy podano algorytm 4/3-przyliżony dla trudnego obliczeniowo problemu umieszczania wierzchołkowo rozłącznych dwukrawędziowych ścieżek w grafach o stopniu maksymalnym 3 i stopniu minimalnym 2. Poprawiono tym samym wcześniejsze wyniki dla grafów kubicznych (A. Kelmans, D. Mubayi, Journal of Graph Theory 45, 2004).
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Chemically Selective Alternatives to Photoferroelectrics for Polarization-Enhanced Photocatalysis: The Untapped Potential of Hybrid Inorganic Nanotubes
PublicationLinear-scaling density functional theory simulation of methylated imogolite nanotubes (NTs) elucidates the interplay between wall-polarization, bands separation, charge-transfer excitation, and tunable electrostatics inside and outside the NT-cavity. The results suggest that integration of polarization-enhanced selective photocatalysis and chemical separation into one overall dipole-free material should be possible.
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On Solvability of Boundary Value Problems for Elastic Micropolar Shells with Rigid Inclusions
PublicationIn the framework of the linear theory of micropolar shells, existence and uniqueness theorems for weak solutions of boundary value problems describing small deformations of elastic micropolar shells connected to a system of absolutely rigid bodies are proved. The definition of a weak solution is based on the principle of virial movements. A feature of this problem is non-standard boundary conditions at the interface between the...
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Prediction of Overall In Vitro Microsomal Stability of Drug Candidates Based on Molecular Modeling and Support Vector Machines. Case Study of Novel Arylpiperazines Derivatives
PublicationOther than efficacy of interaction with the molecular target, metabolic stability is the primary factor responsible for the failure or success of a compound in the drug development pipeline. The ideal drug candidate should be stable enough to reach its therapeutic site of action. Despite many recent excellent achievements in the field of computational methods supporting drug metabolism studies, a well-recognized procedure to model...
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Modeling of Passive and Forced Convection Heat Transfer in Channels with Rib Turbulators
PublicationThe main goal of the research presented in this paper was the experimental and numerical analysis of heat enhancement and aerodynamic phenomena during air flow in a channel equipped with flow turbulators in the form of properly configured ribs. The use of ribs intensifies the heat transfer and at the same time increases not only the flow resistance but also the energy costs. Therefore, designing modern heat exchangers with optimal...