Search
Search results for: NON-EQUILIBRIUM MOLECULAR DYNAMICS
-
Relations between magnetosonic perturbations as an indicator of a magnetosonic exciter and equilibrium parameters of a plasma
PublicationThe thermodynamic relations between perturbation of pressure and pertur- bation of mass density and between components of velocity which specify a magnetosonic wave are theoretically studied. A planar flow with the wave vec- tor forming a constant angle with the equilibrium magnetic field is investigated. The theory considers deviation from the adiabaticity of a flow due to some kind of heating–cooling function and thermal conduction...
-
Generation of vorticity motion by sound in a chemically reacting gas and inversion of acoustic streaming in the non-equilibrium regime
PublicationBadanie dotyczy nieliniowych pobudzeń modu wirowego wywoływanych przez straty momentu pędu w gazie, w którym zachodzą reakcje chemiczne. Zostało wyprowadzone chwilowe dynamiczne równanie dla modu wirowego. Zawiera ono nieliniową siłę akustyczną co pokazuje, że powodem interakcji między modami akustycznym i wirowym jest nieliniowość. Równanie pozwala jako przyczynę ruchu wirowego rozważać zarówno dźwięk okresowy, jak i aperiodyczny....
-
Thermally stimulated currents in amorphous solids at mixed carrier recombination, Part I: Non-equilibrium approximation
PublicationPodano opis teoretyczny prądów termicznie stymulowanych dla przypadku mieszanej rekombinacji nośników ładunku, przy założeniu początkowego zapełnienia głębokich stanów pułapkowych oraz silnie nierównowagowego rozkładu nośników w aktywnych pułapkach. Otrzymane wyrażenia zweryfikowano za pomocą obliczeń numerycznych dla przypadku wykładniczego rozkładu pułapek.
-
Mechanical and Corrosion Properties of Laser Surface-Treated Ti13Nb13Zr Alloy with MWCNTs Coatings
Publication: Titanium and its alloys is the main group of materials used in prosthetics and implantology. Despite their popularity and many advantages associated with their biocompatibility, these materials have a few significant disadvantages. These include low biologic activity—which reduces the growth of fibrous tissue and allows loosening of the prosthesis—the possibility of metallosis and related inflammation or other allergic reactions,...
-
Chapter 6 : Non-intrusive measurement techniques in bubble dynamics investigation
PublicationPrzedstawiono wyniki badań dynamiki pęcherzyków parowych i gazowych przy użyciu nieinwazyjnych metod optycznych i akustycznych.
-
Optimal state feedback controller for balancing cube
PublicationIn this paper, a nonlinear balancing cube system is considered, the concept for which is based on an inverted pendulum. The main purpose of this work was the modelling and construction of a balancing cube with the synthesis of the control system. The control objectives included swing-up and stabilization of the cube on its vertex at an unstable equilibrium. Execution of the intended purpose required, first, deriving a cognitive...
-
A comparative analysis of numerically simulated and experimentally measured static responses of a floating dock
PublicationTwo numerical methods, dynamic and static analyses, are proposed to calculate the static responses of a floating dock under different ballast water distributions. Model-scale experimental tests were conducted to compare with these numerical methods. The dynamic analysis includes a 6-degree-of-freedom (6-DOF) model, a hydrostatic force model and a hydrodynamic force model to simulate the dock's freely floating processes. The dock's...
-
Systems, environments, and soliton rate equations: A non-Kolmogorovian framework for population dynamics
PublicationSoliton rate equations are based on non-Kolmogorovian models of probability and naturally include autocatalytic processes. The formalism is not widely known but has great unexplored potential for applications to systems interacting with environments. Beginning with links of contextuality to non- Kolmogorovity we introduce the general formalism of soliton rate equations and work out explicit examples of subsystems interacting with...
-
Low-energy positron scattering from gas-phase pyrimidine: A quantum treatment of the dynamics and a comparison with experiments
PublicationWe are reporting detailed quantum scattering calculations that describe the diffusion of a beam of low-energy positrons interacting with the pyrimidine target as a gas-phase partner. The calculations have employed an essentially ab initio model for the short-range correlation interaction and for the electrostatic interaction of an impinging positron and the electron+nuclear structure of the target molecule at its equilibrium geometry.
-
Hysteresis curves for some periodic and aperiodic perturbations in magnetosonic flow
PublicationA thermodynamic relation between perturbations of pressure and mass density in the magnetohydrodynamic flow is theoretically studied. Planar magnetohydrodynamic perturbations with the wave vector, which forms a constant angle with the equilibrium magnetic field, are under study. The theory considers thermal conduction of a plasma and the deviation from adiabaticity of a flow due to some kind of heating–cooling function. It also...
-
Bifurcation of equilibrium forms of an elastic rod on a two-parameter Winkler foundation
PublicationWe consider two-parameter bifurcation of equilibrium states of an elastic rod on a deformable foundation. Our main theorem shows that bifurcation occurs if and only if the linearization of our problem has nontrivial solutions. In fact our proof, based on the concept of the Brouwer degree, gives more, namely that from each bifurcation point there branches off a continuum of solutions.
-
Non-linearity of multibody dynamic equations with respect to Lagrange multipliers: application to railway dynamics
PublicationPraca koncentruje się na dynamice układów wieloczłonowych z zamkniętymi łańcuchami członów. Głównym punktem zainteresowania jest modelowanie układów z występującymi nieliniowymi zależnościami opisującymi wpływ siły mnożników Lagrange'a na dynamikę układu (nieliniowe modele siły tarcia.). Aby zbudować model dynamiki układu zawierającego zamknięte łańcuchy członów, wspomniane łańcuchy są "rozcinane" i budowana jest struktura drzewa...
-
Fem and time stepping procedures in non-linear dynamics of flexible branched shell structures.
PublicationW pracy dyskutowano problemy całkowania równań ruchu, sformułowanych w ramach nieliniowej sześcioparametrowej teorii powłok. Główne myśli dotyczą zbieżności rozwiązań uzyskanych w procesie aproksymacji przestrzennej i czasowej oraz analizy stabilności rozwiązań MES.
-
Self-refraction of acoustic pulses with shock fronts in some nonequilibrium media
PublicationThe nonlinear self-refraction of acoustic pulsed beams, which include shock fronts, is studied. The medium of sound propagation is a gas where thermodynamically nonequilibrium processes take place, such as exothermic chemical reaction or excitation of vibrational degrees of a molecule’s freedom. Comparative analysis of the features of sound propagation over gases where pure nonlinear attenuation of the shock wave occurs, and gases...
-
Local buckling and initial post-buckling behaviour of channel member flange - analytical approach
PublicationThe local buckling and initial post-buckling behaviour of the cold-formed channel member flange is investigated. The governing nonlinear differential equation for axially compressed columns and beams undergoing pure bending is derived using the stationary total potential energy principle. The critical stress and initial post-buckling equilibrium path is determined by means of a perturbation approach. The results obtained allow...
-
Analytical approach for membrane action in laterally-restrained reinforced concrete square slabs under uniformly distributed loads
PublicationLaterally-restrained reinforced concrete slabs can mobilise compressive membrane action and subsequent tensile membrane action under extreme loading conditions, thereby enhancing the load resistance under uniformly distributed loads. Previous analytical study focuses primarily on tensile membrane action in simply-supported slabs. This paper describes an analytical approach for membrane action in laterally-restrained square slabs....
-
Virtual screening for small molecular non-covalent binders of the SARS-CoV-2 main protease
Publication -
A case study of robust sliding mode control applied to inverted pendulum on a cart
PublicationA control problem of an inverted pendulum on a cart has been addressed in this paper. In particular, a synthesis of alternative sliding mode control for stabilisation of an inverted pendulum at an upper equilibrium point has been investigated. Hence, the feasibility of implementing the developed control system, taking into account primarily the friction of the cart against the gantry and the limited length of the gantry, in a real...
-
Homogeneous nucleation rate of methane hydrate formation under experimental conditions from seeding simulations
PublicationIn this work, we shall estimate via computer simulations the homogeneous nucleation rate for the methane hydrate at 400 bars for a supercooling of about 35 K. The TIP4P/ICE model and a Lennard-Jones center were used for water and methane, respectively. To estimate the nucleation rate, the seeding technique was employed. Clusters of the methane hydrate of different sizes were inserted into the aqueous phase of a two-phase gas–liquid...
-
Action-reaction based synthesis of acoustic wavefield equations
PublicationThe analysis of acoustic fields is usually based on the well-known mathematics of second order partial differential equations called wave equations. The author explores the duality and symmetry of linear fluid mechanics and develops two distinct equations of acoustics on the basis of a causal approach to local small-scale phenomena. Wavefields that are solutions of these equations have different composition, the spherical pressure...
-
Experimental verification of multiband system of non coantact temperature measurements. IV Workshop on Atomic and Molecular Physics.
PublicationW pracy przedstawiono wielopasmowy optoelektroniczny system do bezkontaktowych pomiarów temperatury wykonane za jego pomocą w zakresie od 250 do 390 stopni Celsjusza. Przeprowadzono dyskusję błędów pomiarowych i porównano otrzymane rezultaty z wynikami modelowania komputerowego.
-
Expansion and population dynamics of a non-native invasive species: the 40-year history of American mink colonisation of Poland
Publication -
Large thermo-elastic displacement and stability FEM analysis of multilayered plates and shells
PublicationThe paper concerns the load capacity analysis of thermally loaded multilayered plates and shells. The multilayered body is treated as an equivalent single layer whose kinematics is consistent with first order shear deformation theory. The authors focus on the thermo-elastic stability problem of the thin-walled structures. The equilibrium paths are traced with the use of Riks-Wempner-Ramm algorithm. By making use of the Tsai-Wu...
-
Beam on elastic foundation with anticlastic curvature: Application to analysis of mode I fracture tests
PublicationA first order correction is proposed taking into account both interface elasticity and transverse anticlastic curvature of flexible substrate(s) in the DCB (and related tests). Adherends are represented by Kirchhoff-Love plates, and the interface by Winkler-type elastic foundation. Two functions are introduced, representing evolution of beam deflection along the sample midline and anticlastic curvature along the plate. A method...
-
Magnetosonic Excitation of the Entropy Perturbations in a Plasma with Thermal Conduction Depending on Temperature
PublicationNonlinear excitation of the entropy perturbations by magnetosonic waves in a uniform and infinite plasma model is considered. The wave vector of slow or fast mode forms an arbitrary angle (0 B B ) with the equilibrium straight magnetic field, and all perturbations are functions of the time and longitudinal coordinate. Thermal conduction is the only factor which destroys isentropicity of wave perturbations and causes the nonlinear...
-
Marek Czachor prof. dr hab.
People -
Structure and thermal expansion of liquid bismuth
PublicationExperimental structural data for liquid Bi were used for estimation of the main structure parameters as well as the thermal expansion coefficient both in supercooled and superheated temperature ranges. It was shown that the equilibrium melt had a positive thermal expansion coefficient within a temperature range upon melting and a negative one at higher temperatures. The former was related to structure changes upon melting, whereas...
-
Nonlinear Interaction of Magnetoacoustic Modes in a Quasi-Isentropic Plasma Flow
PublicationThe nonlinear interaction of magnetoacoustic waves in a plasma is analytically studied. A plasma is an open system. It is affected by the straight constant equilibrium magnetic flux density forming constant angle with the wave vector which varies from 0 till . The nonlinear instantaneous equation which describes excitation of secondary wave modes in the field of intense magnetoacoustic perturbations is derived by use of projecting....
-
Acoustic Hysteresis in Flows with Different Kinds of Relaxation and Attenuation
PublicationGraphs in the thermodynamic plane acoustic pressure versus excess acoustic density representing acoustic hysteresis, are considered as indicators of relaxation processes, equilibrium parameters of a flow, and kinds of wave exciters. Some flows with deviation from adiabaticity are examined: the Newtonian flow of a thermocon- ducting gas, the flow of a gas with vibrational relaxation, the flow of liquid electrolyte with a chemical...
-
Cation sensing by diphenyl-azobenzocrowns
PublicationMetal cations complexation and proton binding by 13- and 16-membered diphenyl-azobenzocrowns and diphenyl-hydroxyazobenzocrowns were studied in acetonitrile using spectroscopic methods: UV–vis spectroscopy, spectrofluorimetry, and 1H NMR spectroscopy. Phenyl moieties in benzene rings were found to affect binding strength alkali and alkaline earth metal cations and hydrogen ion, and affect tautomeric equilibrium of hydroxyazobenzocrowns....
-
Symmetry-Breaking Bifurcation for Free Elastic Shell of Biological Cluster, Part 2
PublicationWe will be concerned with a two-dimensional mathematical model for a free elastic shell of biological cluster. The cluster boundary is connected with its kernel by elastic links. The inside part is filled with compressed gas or fluid. Equilibrium forms of the shell of biological cluster may be found as solutions of a certain nonlinear functional-differential equation with several physical parameters. For each multiparameter this...
-
On description of periodic magnetosonic perturbations in a quasi-isentropic plasma with mechanical and thermal losses and electrical resistivity
PublicationMagnetosonic periodic perturbations in a uniform and infinite plasma model are considered. Damping due to compressional viscosity, electrical resistivity, and thermal conduction are taken into account, as well as some heating–cooling function, which may destroy the isentropicity of wave perturbations. The wave vector forms arbitrary angle h with the equilibrium straight magnetic field, and all perturbations are functions...
-
Fluorescence of p-hydroxyazobenzocrowns – Tautomeric equilibrium effect
PublicationThe spectroscopic properties of a series of para-hydroxyazobenzocrowns, including three novel compounds, were investigated using UV–Vis absorption and emission spectroscopy. This study presents, for the first time, determined quantum yield (QY) values for macrocycles of this category, ranging between 0.122 and 0.195. The highest values were obtained for crowns bearing two phenyl substituents in benzene rings. The impact of aromatic...
-
Paweł Możejko dr hab.
People -
Rearrangement of azoxybenzocrowns into chromophoric hydroxyazobenzocrowns and the use of hydroxyazobenzocrowns for the synthesis of ionophoric biscrown compounds
PublicationThe Wallach rearrangement was used as a method for preparing p-hydroxyazobenzocrown ethers starting from different azoxybenzocrowns as substrates. Synthesis of a series of p-hydroxyazobenzocrowns under modified conditions and characterization of the obtained products are presented. o-Hydroxyazobenzocrowns were identified among the products of the photochemical rearrangement of azoxybenzocrowns. Novel biscrowns were synthesized...
-
On the Buckling Response of Axially Pressurized Nanotubes Based on a Novel Nonlocal Beam Theory
PublicationIn the present study, the buckling analysis of single-walled carbon nanotubes (SWCNT) on the basis of a new refined beam theory is analyzed. The SWCNT is modeled as an elastic beam subjected to unidirectional compressive loads. To achieve this aim, the new proposed beam theory has only one unknown variable which leads to one equation similar to Euler beam theory and is also free from any shear correction factors. The equilibrium...
-
Design and Preparation of Magnetically-Oriented Poly(styr-co-MMA)-3MPS Capped Fe(ZnO) Hybrid Microspheres for Ion Exchange Removal of Toxic Pollutants from Wastewater
PublicationIn this work, polymeric microspheres derived from polystyrene-co-methyl methacrylate embedded with magnetic ZnO nanoparticles (poly(styrene-co-MMA)-3MPS-Fe (ZnO)) were synthesized using the suspension polymerization method. The surfaces of polymeric Fe(ZnO) microspheres were improved by functionalization with amino and sulphonate groups. The physicochemical analysis indicated a large number of positively charged (anion exchange)...
-
Scalar and Vector acoustic fields and sources: a new look
PublicationA study of fundamental problems of the wavefields that are the reaction of fluid continuum on two kinds of primary actions in fluid, then on two kinds of elementary point sources, is presented in this paper, based on the assumption of the physical duality of linear fluid mechanics and the formal symmetry of mathematical description. The two fundamental wavefields generated in fluid by physical point sources are discussed in detail,...
-
Linear Pantographic Sheets: Existence and Uniqueness of Weak Solutions
Publicationwe address the well-posedness of the planar linearized equilibrium problem for homogenized pantographic lattices. To do so: (i) we introduce a class of subsets of anisotropic Sobolev’s space as the most suitable energy space E relative to assigned boundary conditions; (ii) we prove that the considered strain energy density is coercive and positive definite in E ; (iii) we prove that the set of placements for which the strain...
-
On forced vibrations of piezo-flexomagnetic nano-actuator beams
PublicationThe effect of excitation frequency on the piezomagnetic Euler-Bernoulli nanobeam taking the flexomagnetic material phenomenon into consideration is investigated in this chapter. The magnetization with strain gradients creates flexomagneticity. We couple simultaneously the piezomagnetic and flexomagnetic properties in an inverse magnetization. Resemble the flexoelectricity, the flexomagneticity is also size-dependent. So, it has...
-
Analytical Buckling of FG Nanobeams on The Basis of A New One Variable First-Order Shear Deformation Beam Theory
PublicationIn this work, buckling analysis of functionally graded (FG) nanobeams based on a new refined beam theory has been analyzed. The beam is modeled as an elastic beam subjected to unidirectional compressive loads. To achieve this aim, the new obtained beam theory has only one variable which leads to one equation similar to the Euler beam theory and also is free of any shear correction factor. The equilibrium equation has been...
-
Magnetoacoustic Heating of Plasma Caused by Periodic MagnetosoundPerturbations with Discontinuities in a Quasi-Isentropic Magnetic Gas
PublicationThe magnetoacoustic heating of plasma by harmonic or periodic saw-tooth perturbations at a trans-ducer is theoretically studied. The planar fast and slow magnetosound waves are considered. The wavevector may form an arbitrary angleθwith the equilibrium straight magnetic field. In view of variableθand plasma-β, the description of magnetosound perturbations and appropriate magnetosound heatingis fairly difficult. The scenario of...
-
A prototypical non-malignant epithelial model to study genome dynamics and concurrently monitor micro-RNAs and proteins in situ during oncogene-induced senescence
Publication -
Introduction of Pro and Its Analogues in the Conserved P1 Position of Trypsin Inhibitor SFTI-1 Retains Its Inhibitory Activity
PublicationA number of monocyclic SFTI-1 analogues modified in the conserved inhibitor P1 position by Pro, its L-hydroxyproline (Hyp) derivative as well as mimetics with different ring size were synthesized by the solid-phase method. Replacement of Ser6 by Pro, Hyp, and a four-member ring, L-azetidine-2-carboxylic acid (Aze), retained trypsin or chymotrypsin inhibitory activity. The determined association equilibrium constants of these analogues...
-
A Centralized Reputation System for MANETs Based on Observed Path Performance
PublicationA reputation system for MANETs is described that attempts to deduce nodal trustworthiness (forwarding behaviour) from observed end-to-end path performance. The trustworthiness deduction algorithm produces interval estimates and works well if node misbehaviour is not selec-tive with respect to traversing paths. Nodal reputation levels are next calculated in the spirit of generous tit-for-tat so as to best reflect momentary nodal...
-
Effect of manufacturing errors of the pad sliding surface on the performance of the hydrodynamic thrust bearing
PublicationIn the present study, investigation of the effect of manufacturing errors on the performance of large tilting pad thrust bearings has been performed, following a CFD-based Thermohydrodynamic analysis of a single pad. A 3D model has been generated, including the pad, the lubricant film and the corresponding part of the collar. The pad has been assumed to be deformed about the pivot point, due to thrust loading. Manufacturing errors...
-
Thermo-resonance analysis of an excited graphene sheet using a new approach
PublicationForced vibration of graphene nanoplate based on a refined plate theory in conjunction with higher-order nonlocal strain gradient theory in the thermal environment has been investigated. Regarding the higher-order nonlocal strain gradient theory, both stress nonlocality and size-dependent effects are taken into account, so the equilibrium equations which are governing on the graphene sheet have been formulated by the theory....
-
On the plastic buckling of curved carbon nanotubes
PublicationThis research, for the first time, predicts theoretically static stability response of a curved carbon nanotube (CCNT) under an elastoplastic behavior with several boundary conditions. The CCNT is exposed to axial compressive loads. The equilibrium equations are extracted regarding the Euler–Bernoulli displacement field by means of the principle of minimizing total potential energy. The elastoplastic stress-strain is concerned...
-
Thermal Buckling Analysis of Circular Bilayer Graphene sheets Resting on an Elastic Matrix Based on Nonlocal Continuum Mechanics
PublicationIn this article, the thermal buckling behavior of orthotropic circular bilayer graphene sheets embedded in the Winkler–Pasternak elastic medium is scrutinized. Using the nonlocal elasticity theory, the bilayer graphene sheets are modeled as a nonlocal double–layered plate that contains small scale effects and van der Waals (vdW) interaction forces. The vdW interaction forces between the layers are simulated as a set of linear springs...
-
Correction to: A prototypical non-malignant epithelial model to study genome dynamics and concurrently monitor micro-RNAs and proteins in situ during oncogene-induced senescence
Publication