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Search results for: QM/MM FREE ENERGY SIMULATIONS
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Determination of the Bending Properties of Wire Rope Used in Cable Barrier Systems
PublicationThis paper presents research on the bending properties of 3 × 7 19-mm wire rope commonly used in road cable barriers. A total of 19 experimental tests were conducted. In addition, two nonlinear 3D numerical models of the wire rope using beam and solid finite elements were developed. Based on these models, four numerical simulations were carried out. The numerical results were validated against the experimental ones and a very good...
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Effect of Microplastics Pollution on Hydrogen Production from Biomass: A Comprehensive Review
PublicationHydrogen production from biomass and organic wastes is considered as a potential alternative energy source and is known as a clean and CO2-free fuel energy carrier. H2 is considered very promising among the other energy sources; therefore, the effective conversion of biomass and organic solid waste to this secondary energy source is urgently sought. As a result, it is of importance to assess the impact of the existence of microplastics...
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Rapid redesign of multiband antennas with respect to operating conditions and material parameters of substrate
PublicationThis work addresses geometry parameter scaling of multi-band antennas for Internet of Things applications. The presented approach is comprehensive and permits re-design of the structure with respect to both the operating frequencies and material parameters of the dielectric substrate. A two-step procedure is developed with the initial design obtained from an inverse surrogate model constructed using a set of appropriately prepared...
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A Miniaturized and High Optically Transparent Frequency Selective Surface for RF Shielding using Double-Glazed Glass Windows for Green Building Applications
PublicationThis research presents a miniaturized and high optically transparent (OT) frequency selective surface (FSS) for achieving RF shielding through glass window panels. The proposed FSS consists of a single-layered copper pattern sandwiched between two ordinary glass substrates to suppress the dual bands of sub-6 fifth generation (5G). In particular, the design effectively shields n65-downlink (2.1 GHz) and a portion of n78-band (3.5...
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Medially positioned plate in first metatarsophalangeal joint arthrodesis
PublicationObjective The purpose of this study was to biomechanically compare the stability of first metatarsophalangeal (MTP1) joint arthrodesis with dorsally and medially positioned plates. Methods A physical model of the MTP1 joint consists of printed synthetic bones, a titanium locking plate and screws. In the experiments, samples with dorsally and medially positioned plates were subjected to loading of ground load character in a universal...
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How to make membrane distillation greener? A review on environmentally friendly and sustainable aspects
PublicationThere is an urgent need for the development of new water resources in order to solve the problem of the world’s growing demand for clean water. Membrane distillation (MD) is a promising alternative to conventional seawater desalination. Although MD itself is often defined as sustainable desalination technology, there are many aspects within the membrane manufacture and process operation that make it far from being green. For instance,...
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A modified method of vibration surveillance by using the optimal control at energy performance index
PublicationA method of vibration surveillance by using the optimal control at energy performance index has been creatively modified. The suggested original modification depends on consideration of direct relationship between the measured acceleration signal and the optimal control command. The paper presents the results of experiments and Hardware- in-the-loop simulations of a new active vibration reduction algorithm based on the energy...
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Dendron to Central Core S1–S1 and S2–Sn (n>1) Energy Transfers in Artificial Special Pairs Containing Dendrimers with Limited Numbers of Conformations
PublicationTwo dendrimers consisting of a cofacial free-base bisporphyrin held by a biphenylene spacer and functionalized with 4-benzeneoxomethane (5-(4-benzene)tri-10,15,20-(4-n-octylbenzene)zinc(II)porphyrin) using either five or six of the six available meso-positions, have been synthesized and characterized as models for the antenna effect in Photosystems I and II. The presence of the short linkers, -CH2O-, and long C8H17 soluble side...
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Application of cyanated asphaltenes in gas-phase adsorption processes for removal of volatile organic compounds
PublicationThe paper presents an innovative, chemically modified (methylcyanated) asphaltene-based adsorbent that can be an inter-esting low-cost alternative for traditional adsorbents. Adsorption properties of adsorbents were examined by inverse gas chromatography technique, adsorption isotherms, and breakthrough curves. A significant increase in retention volume for pyridine, 2-pentanone, nitropropane, toluene, and 1-butanol was observed....
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Decentralized Microgrid Energy Management System with Market-Based Energy Trade System
PublicationThis paper presents a decentralized energy management system for a power microgrid, which integrates individual users, who own renewable energy sources and energy storages. The purpose of the system is to make optimal use of available resources to cover the electricity needs of the whole microgrid. Thanks to the energy exchange system, in addition to exchanges with the distribution network, the system also allows trades within...
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Recycling of raw materials, silicon wafers and complete solar cells from photovoltaic modules
PublicationPhotovoltaic modules (PVs) are an attractive way of generating electricity in reliable and maintenance-free systems with the use of solar energy. The average lifetime of photovoltaic modules is 25 to 30 years. To offset the negative impact of photovoltaic modules on the environment, it is necessary to introduce a long-term strategy that includes a complete lifecycle of all system components from the production phase through installation...
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Two-step mechanism of J-domain action in driving Hsp70 function
PublicationJ-domain proteins (JDPs), obligatory Hsp70 cochaperones, play critical roles in protein homeostasis. They promote key allosteric transitions that stabilize Hsp70 interaction with substrate polypeptides upon hydrolysis of its bound ATP. Although a recent crystal structure revealed the physical mode of interaction between a J-domain and an Hsp70, the structural and dynamic consequences of J-domain action once bound and how Hsp70s...
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A Highly Sensitive Planar Microwave Sensor for Detecting Direction and Angle of Rotation
PublicationThis article presents a technique based on a modified complementary split-ring resonator (CSRR) to detect angular displacement and direction of rotation with high resolution and sensitivity over a wide dynamic range. The proposed microwave planar sensor takes advantage of the asymmetry of the sensor geometry and measures the angle of rotation in terms of the change in the relative phase of the reflection coefficients. The sensor...
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The role of low-energy electrons in the charging process of LISA test masses
PublicationThe estimate of the total electron yield is fundamental for our understanding of the test-mass charging associated with cosmic rays in the Laser Interferometer Space Antenna (LISA) Pathfinder mission and in the forthcoming gravitational wave observatory LISA. To unveil the role of low energy electrons in this process owing to galactic and solar energetic particle events, in this work we study the interaction of keV and sub-keV...
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Improved Performance of 1-Ethyl-3-Methylimidazolium Tetrafluoroborate at Steel/HCl Interface by Iodide Ions
PublicationThe corrosion and corrosion inhibition of St37 steel in 0.1 M HCl solution by 1-ethyl-3-methylimidazolium tetrafluoroborate (EMITFB) and the effect of addition of KI on the inhibitive performance of EMITFB have been examined by electrochemical [electrochemical impedance spectroscopy, potentiodynamic polarization, and dynamic electrochemical impedance spectroscopy (DEIS)] and surface examination [scanning electron microscope (SEM)...
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Optimization of parallel implementation of UNRES package for coarse‐grained simulations to treat large proteins
PublicationWe report major algorithmic improvements of the UNRES package for physics-based coarse-grained simulations of proteins. These include (i) introduction of interaction lists to optimize computations, (ii) transforming the inertia matrix to a pentadiagonal form to reduce computing and memory requirements, (iii) removing explicit angles and dihedral angles from energy expressions and recoding the most time-consuming energy/force terms...
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Lax-Wendroff and McCormack Schemes for Numerical Simulation of Unsteady Gradually and Rapidly Varied Open Channel Flow
PublicationTwo explicit schemes of the finite difference method are presented and analyzed in the paper. The applicability of the Lax-Wendroff and McCormack schemes for modeling unsteady rapidly and gradually varied open channel flow is investigated. For simulation of the transcritical flow the original and improved McCormack scheme is used. The schemes are used for numerical solution of one dimensional Saint-Venant equations describing free...
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Fuzzy logic-supported building design for low-energy consumption in urban environments
PublicationClimate, building materials, occupancy patterns, and HVAC (heating, ventilation, and air conditioning) systems all interact in complex ways, making it difficult to design low-energy buildings. Thus, innovative architectural and engineering design strategies are required to meet the worldwide need to decrease building energy usage. To improve the calculation of energy consumption of buildings, this work introduces the FCR-BCS (fuzzy...
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Propagation of Acoustic Disturbances in Shallow Sea
PublicationPropagation of acoustic waves in shallow sea differs fundamentally from the same phenomenon occurring in deep sea in view of non-negligible distance from the sea bottom in the first case, where presence of two regions limiting the water layer results in the acoustic pressure distribution induced by a harmonic source has an interferential nature as a result of multi-path propagation of the acoustic signal. These interferential properties...
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Analysis of Crash Computation on a Basis of the Pronciple of Linear Momentum and Kinetic Energy
PublicationThe article shows the calculation of a vehicle crash with a fixed pile, modelled by the finite element method. There were compared during the crash simulations changes in kinetic energy, as well as – changes in linear momentum and its derivative, with respect to time. Calculations were made in the HyperWorks CAE software environment. The obtained results show influence of various body parts and devices of the deceleration on...
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Molecular mechanism of proton-coupled ligand translocation by the bacterial efflux pump EmrE
PublicationThe current surge in bacterial multi-drug resistance (MDR) is one of the largest challenges to public health, threatening to render ineffective many therapies we rely on for treatment of serious infections. Understanding different factors that contribute to MDR is hence crucial from the global “one health” perspective. In this contribution, we focus on the prototypical broad-selectivity proton-coupled antiporter EmrE, one of the...
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Exergy and Energy Analyses of Microwave Dryer for Cantaloupe Slice and Prediction of Thermodynamic Parameters Using ANN and ANFIS Algorithms
PublicationThe study targeted towards drying of cantaloupe slices with various thicknesses in a microwave dryer. The experiments were carried out at three microwave powers of 180, 360, and 540 W and three thicknesses of 2, 4, and 6 mm for cantaloupe drying, and the weight variations were determined. Artificial neural networks (ANN) and adaptive neuro-fuzzy inference systems (ANFIS) were exploited to investigate energy and exergy indices of...
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Molecular Umbrella as A Nanocarrier for Antifungals
PublicationA molecular umbrella composed of two O‐sulfated cholic acid residues was applied for the construction of conjugates with cispentacin, containing a “trimethyl lock” (TML) or o‐dithiobenzylcarbamoyl moiety as a cleavable linker. Three out of five conjugates demonstrated antifungal in vitro activity against C. albicans and C. glabrata but not against C. krusei, with MIC90 values in the 0.22–0.99 mM range and were not hemolytic. Antifungal...
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Size effect at aggregate level in microCT scans and DEM simulation – Splitting tensile test of concrete
PublicationThe paper describes an experimental and numerical study of size effect on concrete cylindrical specimens in splitting tensile test. Own experimental campaign was performed on specimens with 5 various diameters from D = 74, 105, 150, 192 and 250 mm with hardboard loading strips (distributed load according to standard methods) scaled proportionally to the specimen diameter. The crack opening-control system was applied to obtain the...
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A Surveillance Of Dynamic Processes in Selected Mechatronic Systems
PublicationThe paper concerns development of original method of optimal control at energy performance index and its application to dynamic processes surveillance of some mechatronic systems. The latter concerns chatter vibration surveillance during highspeed slender milling of rigid details, as well as motion control of two-wheeled mobile platform. Results of on-line computer simulations and real performance on the target objects reflect...
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Storage electric multiple units on partially electrified suburban railway lines
PublicationThe paper presents possible environmental, energy and economical gains implied by replacing conventional traction vehicles with independent powered electric multiple units (IPEMU) on partially electrified suburban railways. IPEMUs can operate in two modes of power supply – using overhead catenary or onboard battery storage. Appropriate computer simulations were carried out in the Matlab program, indicating the parameters of storage...
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Unraveling Energy Transfer and Fluorescence Quenching Dynamics in Biomolecular Complexes: A Comprehensive Study of Imiquimod-Rifampicin Interaction.
PublicationIn nature, numerous biomolecules are implicated in charge transfer (CT) and energy transfer (ET) mechanisms crucial for fundamental processes such as photosynthesis. Unveiling these mechanisms is pertinent to multiple disciplines including chemistry, engineering and biochemistry. This letter presents a study involving two molecules forming a model system with efficient ET properties. Specifically, their complex exhibits dark quenching...
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Does the low optical band gap of yellow Bi3YO6 guarantee the photocatalytical activity under visible light illumination?
PublicationBi3YO6, which is known as an ionic conductor, was tested here as an electrode and photoanode in contact with aqueous electrolytes. Bi3YO6 was deposited onto the Pt substrate and the such prepared electrode was polarized in various aqueous electrolytes. The optical energy band gap of the material equal to 1.89 eV was determined using the Kubelka-Munk function resulting from the UV-Vis spectrum (allowed indirect transition) and also...
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A non-adiabatic wavepacket dynamical study of the low energy chargetransfer process in the S3+ + H collision
PublicationThe collisional system S3+ + H?S2+ + H+ has been studied using a time-dependent wavepacket methodologyin two-dimensions. Using available potential energy surfaces and coupling matrix elementsobtained from multireference ab initio calculations, five non-adiabatically coupled electronic states of1P symmetry have been included in the dynamical simulations. The collision has been studied in thelow energy regime of 1-10 eV. The wavepacket...
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Scale effect in the self-propulsion prediction for Ultra Large Container Ship with contra-rotating propellers
PublicationThis article addresses the problem of the scale effect for an Ultra Large Container Ship (ULCS) with a novel twin-crp-pod propulsion system. Twin-crp-pod steering-propulsion arrangement is an innovative solution that gains from three well-known systems: twin-propeller, contra-rotating propellers and pod propulsors. It is expected that applying the twin-crp-pod system to the analysed Ultra Large Container Ship will increase propulsion...
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MARSTRUCT benchmark study on nonlinear FE simulation of an experiment of an indenter impact with a ship side-shell structure
PublicationThis paper presents a benchmark study on collision simulations that was initiated by the MARSTRUCT Virtual Institute. The objective was to compare assumptions, finite element models, modelling techniques and experiences between established researchers within the field. Fifteen research groups world-wide participated in the study. An experiment involving a rigid indenter penetrating a ship-like side structure was used as the case...
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Study of Icosahedral Clusters in Close-packed Simple Liquids
PublicationThe local structure of liquid copper was determined using Steinhardt order parameters, with particular attention paid to icosahedral clusters. The positions of atoms were obtained from three sets of molecular dynamics simulations, with the forces obtained from: the Sutton-Chen (SC) potential, the Naval Research Laboratory total energy tight-binding (NRL-TB) method and the divide-and-conquer learn-on-the-fly (DCLOTF) method, respectively....
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Multi-GPU-powered UNRES package for physics-based coarse-grained simulations of structure, dynamics, and thermodynamics of protein systems at biological size- and timescales
PublicationCoarse-grained models are nowadays extensively used in biomolecular simulations owing to the tremendous extension of size- and time-scale of simulations. The physics-based UNRES (UNited RESidue) model of proteins developed in our laboratory has only two interaction sites per amino-acid residue (united peptide groups and united side chains) and implicit solvent. However, owing to rigorous physics-based derivation, which enabled...
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Decolorisation of Methylene Blue with Sodium Persulfate Activated with Visible Light in the Presence of Glucose and Sucrose
PublicationThe paper presents the results of research on the methylene blue (MB) degradation with sodium persulfate (PDS) activated with visible light (Vis) in the presence of glucose and sucrose. The following test were examined: absence and presence of sugars in concentrations of 50–300 mM, presence and absence of Vis radiation, pH of the model solution (6.0–12.0), identification of free radicals, kinetics of the pseudo-first-order reaction....
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On ship roll resonance frequency
PublicationThe paper deals with the problem of modeling of rolling motion under a variety of excitation parameters. Special emphasis is put on the analysis and prediction of the frequency of the resonant mode of rolling, since it is often an essential issue in terms of motion of a ship related to her safety against capsizing or excessive amplitudes of roll. The research is performed for both free rolling and excited rolling and it is based...
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Zero-Emissions, Off-grid, Autonomous Houseboat – a Case Study of Selected Locations in Europe
PublicationThe aim of this study was to assess the feasibility of creating a prototype of a self-sufficient houseboat that is capable of prolonged independence from power grids and freshwater sources. In this design, electricity demand is met by a photovoltaic installation, and the energy is stored in batteries. Fresh water for living needs may be obtained from many sources, depending on the environmental conditions, such as through purifying...
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A review on homogeneous and heterogeneous catalytic microalgal lipid extraction and transesterification for biofuel production
PublicationExtracting lipids from microalgal biomass presents significant potential as a cost-effective approach for clean energy generation. This can be achieved through the chemical conversion of lipids to produce fatty acid methyl esters via transesterification. The extraction mainly involves free fatty acids, phospholipids, and triglycerides, and requires less energy, making it an attractive option for satisfying the growing demand for...
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Study on applicability of two modal identification techniques in irrelevant cases
PublicationStudy on applicability of two modal identification techniques in irrelevant cases is made in this paper. The following techniques are considered: Peak Picking based on correlation analysis (PP-CA), dedicated for ambient vibrations and Eigensystem Realization Algorithm (ERA), formulated for free decay vibrations investigation. Irrelevant cases are found when analyzed signals are different than recommended to a given technique. The...
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Hydropower potential of the lower Vistula
PublicationThis paper presents an estimate analysis of the hydropower potential of the lower Vistula River from Warsaw to Gdańsk Bay. The calculations were made for a hydraulic model of the lower Vistula which takes into account potential development of barrages in a cascade system. Results obtained from the model simulations and from hydrological calculations were used to estimate the power of hydropower plants and the average annual energy...
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Effect of band gap on power conversion efficiency of single-junction semiconductor photovoltaic cells under white light phosphor-based LED illumination
PublicationOn the basis of the detailed balance principle, curves of efficiency limit of single-junction photovoltaic cells at warm and cool white light phosphor-based LED bulbs with luminous efficacy exceeding 100 lm/W have been simulated. The effect of energy band gap and illuminance on the efficiencies at warm and cool light is discussed. The simulations carried out show that maximum power conversion efficiency at 1000 lx reaches 52.0%...
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Analysis of Roughness, the Material Removal Rate, and the Acoustic Emission Signal Obtained in Flat Grinding Processes
PublicationIn this work, the analysis of the acoustic emission (AE) signal in grinding processes is addressed. The proposed analysis method decomposes the acoustic signal into three frequency ranges. The total energy of each range is determined, as well as the highest frequency. Different grinding experiments were carried out, according to a full factorial design of experiments (DOE), in which feed speed, depth of cut, and transversal step...
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Mechanism of Solute and Thermal Characteristics in a Casson Hybrid Nanofluid Based with Ethylene Glycol Influenced by Soret and Dufour Effects
PublicationThis article models a system of partial differential equations (PDEs) for the thermal and solute characteristics under gradients (concentration and temperature) in the magnetohydrodynamic flow of Casson liquid in a Darcy porous medium. The modelled problems are highly non-linear with convective boundary conditions. These problems are solved numerically with a finite element approach under a tolerance of 10−8. A numerical algorithm...
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Collision Risk-Informed Weather Routing for Sailboats
PublicationSelected COLREG rules, good seamanship and sheer common sense indicate that it is in a sailboat's interest to follow collision-free routes without relying on large power-driven ships to give way. Until now, however, no method has integrated a sailboat's weather routing with collision risk monitoring and collision avoidance. Therefore, a new deterministic approach to combine the above features within one method is introduced here....
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Numerically Efficient Miniaturization-Oriented Optimization of an Ultra-Wideband Spline-Parameterized Antenna
PublicationDesign of ultra-wideband radiators for modern handheld applications is a challenging task that involves not only selection of an appropriate topology, but also its tuning oriented towards balancing the electrical performance and size. In this work, a low-cost design of a compact, broadband, spline-parameterized monopole antenna has been considered. The framework used for the structure design implements trust-region-based methods,...
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Theoretical studies of fragmentation processes of neutral and ionized furan molecule
PublicationThis PhD thesis focuses on the fragmentation mechanism of the furan molecule in the gas phase. The approach taken in this work comprised of three theoretical methodologies considering the dynamical, energetical and entropic aspects of the studied process. First, molecular dynamics simulations were performed. Next, the potential energy surfaces were explored at the DFT/B3LYP level of theory. Finally, a new statistical Microcanonical...
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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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EXPERIMENTAL INVESTIGATION OF FREE CONVECTION OF GLYCOL-Al2O3 NANOFLUID FROM HORIZONTAL TUBE
PublicationNanofluids came to be seen as a new generation of coolants, both in single- and two phase systems. Furthermore, nanofluids or nanocomposites may be used as a media in a thermal energy storage (TES) in such systems as sensible heat storage (SHS) and phase change materials (PCM). In the SHS systems the dominating mechanism of the heat transfer is natural convection. However, in the literature only a few investigations of free convection...
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Experimental investigation of free convection of glycol-Al2O3 nanofluid from horizontal tube
PublicationNanofluids came to be seen as a new generation of coolants, both in single- and two phase systems. Furthermore, nanofluids or nanocomposites may be used as a media in a thermal energy storage (TES) in such systems as sensible heat storage (SHS) and phase change materials (PCM). In the SHS systems the dominating mechanism of the heat transfer is natural convection. However, in the literature only a few investigations of free convection...
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Excitation energy transfer in partly ordered polymer films differing in donor and acceptor transition moments orientation
PublicationBased on spectroscopic measurements selected properties of nonradiative Förster energy transport are studied in uniaxially stretched polyvinyl alcohol thin films for three systems differing in donor and acceptor transition moments orientation relative to the axis of stretching. In particular, donor – acceptor emission anisotropy spectra yield completely different regularities for these systems in uniaxially stretched films, whereas...
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Formulation of Time-Fractional Electrodynamics Based on Riemann-Silberstein Vector
PublicationIn this paper, the formulation of time-fractional (TF) electrodynamics is derived based on the Riemann-Silberstein (RS) vector. With the use of this vector and fractional-order derivatives, one can write TF Maxwell’s equations in a compact form, which allows for modelling of energy dissipation and dynamics of electromagnetic systems with memory. Therefore, we formulate TF Maxwell’s equations using the RS vector and analyse their...