Wyszukiwarka
Filtry
wszystkich: 592
-
Katalog
Wyniki wyszukiwania dla: NON-EQUILIBRIUM MOLECULAR DYNAMICS
-
FEM simulation of laminate failure in the three point bending
PublikacjaThe paper presents a FEM simulation of failure of laminate subjected to the three point bending. The numeri-cal model is based on the equivalent single layer approach with 6-paramater non-linear shell theory kinematics. It is implemented in the non-commercial FEM code. The failure initiation is detected with the use of Tsai-Wu criterion. After the failure onset the progressive failure process is modelled through the appropriate...
-
Dissociation pathways of protonated water clusters
PublikacjaRelative abundances of positively ionized water clusters formed in a low-pressure electrical discharge as function of reduced electric field were obtained by using drift cell and quadrupole mass spectrometer. It was noticed that some clusters say with n=4 were more abundant than others, at comparable drift conditions. Dissociation energies have been derived from equilibrium conditions for relative clusters abundances. The Hartree-Fock...
-
Magnetoacoustic heating in a quasi-isentropic magnetic gas
PublikacjaThe nonlinear heating of a plasma which associates with the transfer of energy of magnetoacoustic waves into that of the entropy mode, is analytically studied. A plasma is uniform and motionless at equilibrium. Perturbations in a plasma are described by a system of ideal magnetohydrodynamic equations. The equilibrium straight magnetic strength and the wave vector form a constant angle which varies from 0 to π/2. There exist four...
-
Decomposition of Acoustic and Entropy Modes in a Non-Isothermal Gas Affected by a Mass Force
PublikacjaDiagnostics and decomposition of atmospheric disturbances in a planar flow are considered in this work. The study examines a situation in which the stationary equilibrium temperature of a gas may depend on the vertical coordinate due to external forces. The relations connecting perturbations are analytically established. These perturbations specify acoustic and entropy modes in an arbitrary stratified gas affected by a constant...
-
Dissociation energies of protonated water clusters
PublikacjaRelative abundances of positively ionized water clusters formed in a low-pressure electrical discharge as function of reduced electric field were obtained by using drift cell and quadrupole mass spectrometer. It was noticed that some clusters say with n = 4 were more abundant than others, at comparable drift conditions. Dissociation energies have been derived from equilibrium conditions for relative clusters abundances. The Hartree-Fock...
-
Flexural buckling and post-buckling of columns made of aluminium alloy
PublikacjaThe paper concerns flexural buckling and initial post-buckling of axially compressed columns made of aluminium alloy described by the Ramberg-Osgood relationship. The non-linear differential equation of the problem is derived using the stationary total energy principle and the assumptions of classical beam theory within a finite range. The approximate analytical solution of the equation leading to the buckling loads and initial...
-
On exact two-dimensional kinematics for the branching shells
PublikacjaWe construct the two-dimensional (2D) kinematics which is work-conjugate to the exact 2D local equilibrium conditions of the non-linear theory of branching shells. It is shown that the compatible shell displacements consist of the translation vector and rotation tensor fields defined on the regular parts of the shell base surface as well as independently on the singular surface curve modelling the shell branching. Several characteristic...
-
The description of non-linear interactions of wave and non-wave modes in a non-adiabatic plasma flow
PublikacjaThe method of derivation of non-linear equations for interacting modes is explained and applied to a plasma's flow affected by a magnetic field. It is based on the linear projecting of the total perturbation field into specific variations of variables in individual modes of a flow. The method may be applied in many examples of fluid flows with different mechanisms of non-adiabaticity. It is of special importance in complex flows...
-
Non-Linear Interaction of Harmonic Waves in a Quasi-Isentropic Flow of Magnetic Gas
PublikacjaThe diversity of wave modes in the magnetic gas gives rise to a wide variety of nonlinear phenomenaassociated with these modes. We focus on the planar fast and slow magnetosound waves in the geometryof a flow where the wave vector forms an arbitrary angleθwith the equilibrium straight magnetic field.Nonlinear distortions of a modulated signal in the magnetic gas are considered and compared to thatin unmagnetised gas. The case of...
-
JOURNAL OF NON-EQUILIBRIUM THERMODYNAMICS
Czasopisma -
Generalized Einstein relation in disordered organic semiconductors: Influence of the acoustic phonons–charge carriers scattering
PublikacjaIn this work, we analyze the generalized Einstein relation for disordered organic semiconductors with a non-equilibrium Druyvesteyn-type distribution function. The Druyvesteyn behavior of hot electrons in a solid state is associated with the acoustic phonons–charge carriers scattering. Such a case has been experimentally demonstrated in electroluminescent inorganic rare–earth–doped zinc chalcogenides. Therefore, we can assume that,...
-
Speed Observer Structure of Induction Machine Based on Sliding Super-Twisting and Backstepping Techniques
PublikacjaThis paper presents an analysis of the two speed observer structures which are based on the backstepping and sliding super twisting approach. The observer stabilizing functions result from the Lyapunov theorem. To obtain the observer tuning gains the observer structure is linearized near the equilibrium point. The rotor angular speed is obtained from non-adaptive dependence. In the sensorless control system structure the classical...
-
Geminate-pair dissociation yield in systems with exponential energetic disorder — A Monte Carlo study
PublikacjaGeminate electron–hole recombination in systems with exponential energetic disorder is studied by Monte Carlo method. The field and temperature dependencies of geminate-pair dissociation probability are calculated. It is established that the dissociation yield of carrier pairs depends mainly on the extent of carrier thermalization, which influences the Einstein relationship. The approximate limiting temperature is given by Te =...
-
Buckling and initial post-local buckling behaviour of cold-formed channel member flange
PublikacjaThe initial post-buckling behaviour of a cold-formed channel member flange after its local buckling is investigated. An axially compressed column or beam subjected to pure bending is considered. The member material is assumed to follow a linear stress-strain relationship. The governing non-linear differential equation of the problem is derived using the minimum total potential energy principle. An approximate solution for the equation...
-
Carburization Behavior of High-Grade Pellets After Direct Reduction in Pure Hydrogen
PublikacjaCarburization is a critical aspect in the iron and steel industry as it significantly affects the mechanical and chemical properties of the final product. This study provides a comprehensive analysis of the carburization potential of high-grade quality iron ore pellets after direct reduction in pure hydrogen. The results show that the porosity of the pellets has a significant impact on the efficiency and success of the direct reduction...
-
Unusual dynamics and nonlinear thermal self-focusing of initially focused magnetoacoustic beams in a plasma
PublikacjaUnusual thermal self-focusing of two-dimensional beams in plasma which axis is parallel to the equilibrium straight magnetic field is considered. The equi- librium parameters of plasma determine scenario of a beam divergence (usual or unusual) which is stronger as compared with a flow without magnetic field. Nonlinear thermal self-action of a magnetosonic beam behaves differently in the ordinary and unusual cases. Damping of wave...
-
Aptamer based tools for environmental and therapeutic monitoring: A review of developments, applications, future perspectives
PublikacjaNucleic acids in the form of aptamers play a growing and significant role in the targeted and rapid analysis of environmental sample composition and medical analyses. In this paper, the review of both aptamers synthesis methods as well as application of these short chain oligonucleotides (with critical comments on their strong and weak features) are given. The first ones include: systematic evolution of ligands by exponential enrichment...
-
Autocorrelation function for the chosen effective potential of the diatomic silver anion
Dane BadawczeThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
-
Non-adiabatic coupling elements between the diatomic silver anion and neutral silver dimer plus continuum electron
Dane BadawczeThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
-
On modelling and non-linear elasto-plastic analysis of thin shells with deformable junctions
PublikacjaThe undeformed base surface of the irregular thin shell is modelled by the union of a finite number of regular smooth surface elements joined together along spatial curvilinear surface edges. The equilibrium conditions are formulated by postulating an appropriate form of the principle of virtual work, where also deformability of shell junctions is taken into account. The PVW is then discretised by C1 finite elements and the incremental-iterative...
-
Ionic conductivity behavior by activated hopping conductivity (AHC) of barium aluminoborosilicate glass–ceramic system designed for SOFC sealing
PublikacjaNon-conducting BaO-B2O3-Al2O3-SiO2 parent glasses designed for solid oxide fuel cell (SOFC) sealing applications were prepared using the melt-quenching technique. The glass formation region was determined according to phase equilibrium relations and was found to be in the composition range 70BaO-(x)Al2O3-(10−x)B2O3-20SiO2 where 3.0 < x < 6.0 wt%. The conductivity values obtained conductivity ranged from 10−5 to 10−10 S/cm at temperatures...
-
Beyond the helium buffer: 12C−2 rotational cooling in cold traps with H2 as a partner gas: interaction forces and quantum dynamics
Publikacjaabstract = { The scattering cross-sections and corresponding rate coefficients for rotationally inelastic collisions of $^{12}$C$_2$^-$ ($^2 \Sigma_g^+$) with H$_2$ ($^1 \Sigma_g^+$) are presented over a broad range of cold-trap temperatures. They have been calculated using quantum scattering theory that employs a new ab initio potential energy surface. The rate coefficients for the inelastic processes in the anionic partner are...
-
COMPARISON OF TWO MODELS OF CONDENSATION
PublikacjaIn the low-pressure part of steam turbine, the state path usually crosses the saturation line in penultimate stages. At least last two stages of this part of turbines operate in two –phase region. The liquid phase in this region in mainly created in the process of homogeneous and heterogeneous condensation. Several observations confirm however, that condensation often occurs earlier than it is predicted by theory i.e. before the...
-
Effect of the Catalytic Center on the Electron Transfer Dynamics in Hydrogen-Evolving Ruthenium-Based Photocatalysts Investigated by Theoretical Calculations
PublikacjaThe 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...
-
Utilizing pulse dynamics for non-invasive Raman spectroscopy of blood analytes
PublikacjaNon-invasive measurement methods offer great benefits in the field of medical diagnostics with molecular-specific techniques such as Raman spectroscopy which is increasingly being used for quantitative measurements of tissue biochemistry in vivo. However, some important challenges still remain for label-free optical spectroscopy to be incorporated into the clinical laboratory for routine testing. In particular, non-analyte-specific...
-
Effect of osmolytes of different type on DNA behavior in aqueous solution. Experimental and theoretical studies
PublikacjaOsmolytes, the small organic molecules accumulated in cells under environmental stress, can modulate the stability of biopolymers such as proteins and DNA. In spite of many years of research, there is no established molecular mechanism of the influence of osmolytes on DNA structure. Here, we used two model osmolytes that denature (urea) or stabilize (trimethylglycine, TMG) proteins to study their effect on DNA in aqueous solutions...
-
Application of the Optimization Methods to the Search of Marine Propulsion Shafting Global Equilibrium in Running Condition
PublikacjaFull film hydrodynamic lubrication of marine propulsion shafting journal bearings in running condition is discussed. Considerable computational difficulties in non-linear determining the quasi-static equilibrium of the shafting are highlighted. The approach using two optimization methods (the particle swarm method and the interior point method) in combination with the specially developed relaxation technique is proposed to overcome...
-
MnxCo3-xO4 spinel oxides as efficient oxygen evolution reaction catalysts in alkaline media
PublikacjaThe design of efficient electrocatalysts for oxygen evolution reaction (OER) is an essential task in developing sustainable water splitting technology for the production of hydrogen. In this work, manganese cobalt spinel oxides with a general formula of MnxCo3-xO4 (x=0, 0.5, 1, 1.5, 2) were synthesised via a soft chemistry method. Non-equilibrium mixed powder compositions were produced, resulting in high electrocatalytic activity....
-
Robust four-node elements based on Hu–Washizu principle for nonlinear analysis of Cosserat shells
PublikacjaMixed 4-node shell elements with the drilling rotation and Cosserat-type strain measures based onthe three-field Hu–Washizu principle are proposed. In the formulation, apart from displacement and rotationfields, both strain and stress resultant fields are treated as independent. The elements are derived in the frame-work of a general nonlinear 6-parameter shell theory dedicated to the analysis of multifold irregular shells.The...
-
An asymmetrical λ-foot of condensing steam flow in the IMP PAN nozzle
PublikacjaIn the present paper we have focused on the precise prediction of the spontaneous condensation phenomena in wet steam flow. Novelty of our approach lies on modelling both the moment of initiation of a phase transition, as well as the moment of its reverse progress - called here re-vaporization of the condensate phase. The practical issue is to elaborate of a model of spontaneous condensation/vaporization of water steam flow...
-
In situ study of a composition of outlet gases from biogas fuelled Solid Oxide Fuel Cell performed by the Fourier Transform Infrared Spectroscopy
PublikacjaThe purpose of this study was to develop a method and software based on the Fourier Transform Infrared Spectroscopy for the in-situ, quantitative analysis of the composition of outlet gases from Solid Oxide Fuel Cell (SOFC). The calibration procedure performed at the beginning of the experiment indicated a polynomial dependence between the concentration of a calibrating gas (CO, CO2, CH4) and the corresponding integrated absorbance in...
-
β-cyclodextrin-containing polymer based on renewable cellulose resources for effective removal of ionic and non-ionic toxic organic pollutants from water
PublikacjaA novel, bio-derived cyclodextrin-based trifunctional adsorbent has been successfully synthesized for efficient, rapid and simultaneous removal of a broad-spectrum of toxic ionic (anionic and cationic dyes) and non-ionic organic pollutants from water. The composition, morphology and the presence of functional groups in the obtained sorption material were characterized by elemental analysis, XRD, SEM, and FTIR spectroscopy. The...
-
Neoclassical Navier–Stokes Equations Considering the Gyftopoulos–Beretta Exposition of Thermodynamics
PublikacjaThe seminal Navier-Stokes equations were stated even before the creation of the foundations of thermodynamics and its first and second laws. There is a widespread opinion in the literature on thermodynamic cycles that the Navier-Stokes equations cannot be taken as a thermodynamically correct model of a local "working fluid", which would be able to describe the conversion of "heating" into "working" (Carnot's type cycles) and vice...
-
On the exact equilibrium conditions of irregular shells reinforced by beams along the junctions
PublikacjaThe exact, resultant equilibrium conditions for irregular shells reinforced by beams along the junctions are formulated. The equilibrium conditions are derived by performing direct integration of the global equilibrium conditions of continuum mechanics. New, exact resultant static continuity conditions along the singular curve modelling reinforced junction are presented. The results do not depend on shell thickness, internal through-the-thickness...
-
Photoresponsive Amide-Based Derivatives of Azobenzene-4,4′-Dicarboxylic Acid—Experimental and Theoretical Studies
PublikacjaAzobenzene derivatives are one of the most important molecular switches for biological and material science applications. Although these systems represent a well-known group of compounds, there remains a need to identify the factors influencing their photochemical properties in order to design azobenzene-based technologies in a rational way. In this contribution, we describe the synthesis and characterization of two novel amides...
-
A note on simple bifurcation of equilibrium forms of an elastic rod on a deformable foundation
PublikacjaWe study bifurcation of equilibrium states of an elastic rod on a two-parameter Winkler foundation. In the article "Bifurcation of equilibrium forms of an elastic rod on a two-parameter Winkler foundation" [Nonlinear Anal., Real World Appl. 39 (2018) 451-463] the existence of simple bifurcation points was proved by the use of the Crandall-Rabinowitz theorem. In this paper we want to present an alternative proof of this fact based...
-
Non-linear static stability of bi-layer carbon nanosheets resting on an elastic matrix under various types of in-plane shearing loads in thermo-elasticity using nonlocal continuum
PublikacjaIn this research, the shear and thermal buckling of bi-layer rectangular orthotropic carbon nanosheets embedded on an elastic matrix using the nonlocal elasticity theory and non-linear strains of Von-Karman was studied. The bi-layer carbon sheets were modeled as a double-layered plate, and van der Waals forces between layers were considered. The governing equations and boundary conditions were obtained using the first order shear...
-
Hysteresis curves and loops for harmonic and impulse perturbations in some non-equilibrium gases
PublikacjaEvolution of sound in a relaxing gas whose properties vary in the course of wave propagation, is studied. A relaxing medium may reveal normal acoustic properties or be acoustically active. In the first case, losses in acoustic energy lead to an increase in internal energy of a gas similarly as it happens in Newtonian fluids. In the second case, acoustic energy increases in the course of sound propagation, and the internal energy...
-
Ellipticity of gradient poroelasticity
PublikacjaWe discuss the ellipticity properties of an enhanced model of poroelastic continua called dilatational strain gradient elasticity. Within the theory there exists a deformation energy density given as a function of strains and gradient of dilatation. We show that the equilibrium equations are elliptic in the sense of Douglis–Nirenberg. These conditions are more general than the ordinary and strong ellipticity but keep almost all...
-
Estimation of Stresses in a Dry Sand Layer Tested on Shaking Table
PublikacjaTheoretical analysis of shaking table experiments, simulating earthquake response of a dry sand layer, is presented. The aim of such experiments is to study seismic-induced compaction of soil and resulting settlements. In order to determine the soil compaction, the cyclic stresses and strains should be calculated first. These stresses are caused by the cyclic horizontal acceleration at the base of soil layer, so it is important...
-
Analytical Study of Sliding Instability due to Velocity- and Temperature-Dependent Friction
PublikacjaThe instability of sliding causes deterioration of performance characteristics of tribosystems and is undesired. To predict its occurrence, the motion of a body of a one-degree-of-freedom system with friction is investigated about the steady sliding equilibrium position. The motion equation is formulated with the friction coefficient dependent on the sliding velocity and contact temperature changing due to transient heat conduction...
-
Effects of rapid heating on non-equilibrium microstructure evolution and strengthening mechanisms of titanium alloy
Publikacja -
Propagation of initially sawtooth periodic and impulsive signals in a quasi-isentropic magnetic gas
PublikacjaThe characteristics of propagation of sawtooth periodic and impulsive signals at a transducer are analytically studied in this work. A plasma under consideration is motionless and uniform at equilibrium, and its perturbations are described by a system of ideal magnetohydrodynamic equations. Some generic heating/cooling function, which in turn depends on equilibrium thermodynamic parameters, may destroy adiabaticity of a flow and...
-
On phase equilibrium of an elastic liquid shell with wedge disclination
PublikacjaBased on the six-parameter shell theory we consider the phase equilibrium of a two-phase liquid membrane containing a wedge disclination. The considered problems are related to modelling of phase transitions in biological or lipid membranes. In order to capture the membrane behaviour we consider a special case of elastic shells which energy is invariant under major transformations of a reference configuration and can be treated...
-
Role of the Solvation Water in Remote Interactions of Hyperactive Antifreeze Proteins with the Surface of Ice
PublikacjaMost protein molecules do not adsorb onto ice, one of the exceptions being so-called antifreeze proteins. In this paper, we describe that there is a force pushing an antifreeze protein molecule away from the ice surface when it is not oriented with its ice-binding plane toward the ice and that this pushing force may be also present even when the protein is oriented with its ice-binding plane toward the ice. This force is absent...
-
Comprehensive thermodynamic analysis of steam storage in a steam cycle in a different regime of work: A zero-dimensional and three-dimensional approach
PublikacjaDue to the current trends aiming to reduce carbon dioxide emissions by increasing the use of renewable energy sources, changes are required in the operation of coal-fired steam units. The unstable nature of renewable energy sources, depending on weather conditions, means that the amount of energy produced varies and is not always in line with peak demand. To ensure the security and stability of energy supplies in the energy system,...
-
Subcritical bifurcation of free elastic shell of biological cluster
PublikacjaIn this paper we will investigate symmetry-breaking bifurcation of equilibrium forms of biological cluster. A biological cluster is a two-dimensional analogue of a gas balloon. The cluster boundary is connected with its kernel by elastic links. The inside part is filled with compressed gas or fluid. Equilibrium forms of biological cluster can be found as solutions of a certain second order ordinary functional-differential equation...
-
Estimation of the steam condensation flow via CFD methods
PublikacjaThe results of numerical simulations to predict the performance of different steam models have been presented. All of the considered models of steam condensation have been validated on the base of benchmark experiment employing expansion in nozzle and next on the low pressure part of the steam turbine stage. For numerical analysis three models have been finally used – the ideal steam model without condensation, an equilibrium steam...
-
On the non-linear dynamics of torus-shaped and cylindrical shell structures
PublikacjaIn this study, the non-linear dynamic analysis of torus-shaped and cylindrical shell-like structures has been studied. The applied material is assumed as the functionally graded material (FGM). The structures are considered to be used for important machines such as wind turbines. The effects of some environmental factors on the analysis like temperature and humidity have been considered. The strain field has been calculated in...
-
Do Phenyl Substituents Affect the Properties of Azobenzocrown Derivatives?
PublikacjaNew products of photo- and thermal rearrangements of 19-membered azoxybenzocrown with phenyl substituents in benzene rings in the para positions to oligooxyethylene fragments are characterized. The yields of photochemical transformations depend on the solvent. Para-hydroxyazocrown is formed with yields over 50% in propan-2-ol. Ortho-hydroxyazobenzocrown is obtained with yields up to 70% in toluene/acetic acid mixture. Macrocyclic...