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Search results for: DYNAMICS ANALYSIS
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Self-Optimizing Adaptive Vibration Controller
PublicationThis paper presents a new approach to rejection of sinusoidal disturbances acting at the output of a discrete-time linear stable plant with unknown dynamics. It is assumed that the frequency of the sinusoidal disturbance is known, and that the output signal is contaminated with wideband measurement noise. The proposed controller, called SONIC (self-optimizing narrowband interference canceller), combines the coefficient fixing technique,...
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An absorbing set for the Chialvo map
PublicationThe classical Chialvo model, introduced in 1995, is one of the most important models that describe single neuron dynamics. In order to conduct effective numerical analysis of this model, it is necessary to obtain a rigorous estimate for the maximal bounded invariant set. We discuss this problem, and we correct and improve the results obtained by Courbage and Nekorkin (2010). In particular, we provide an explicit formula for an...
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Vibrational excitation of acetylene by positron impact
PublicationVibrationally inelastic quantum calculations are carried out at low collision energies for the scattering of a beam of positrons off acetylene gaseous molecules. The normal mode analysis is assumed to be valid and the relative fluxes into the C–C and C–H symmetric vibrational modes are computed within a Body-Fixed (BF) formulation of the dynamics by solving the relevant vibrational Coupled Channels (VCC) equations. The clear dominance...
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Tunable Dielectric Switching of (Quinuclidinium)[MnCl4] Hybrid Compounds
PublicationInorganic−organic hybrid QMnCl (Q = quinuclidinium) crystals were synthesized and characterized. The X-ray and variable-temperature IR/Raman analysis demonstrate that the crystals undergo a reversible structural phase transition, which originates from an order−disorder process and is related to the dynamics of the organic Q cation. Dielectric function measurements disclose a switchability between low (“OFF”) and high (“ON”) dielectric...
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A Preliminary Study and Analysis of Tidal Stream Generators
PublicationFor a sustainable future, tidal energy can play a vital role. Tidal energy relies on the gravitational pull of the Moon and the Sun along with the centrifugal forces created by the Earth. Tidal barrage uses the potential energy from the tide and has been very successful in electricity production. With the help of a turbine, kinetic energy can also be harnessed from tidal currents to generate electricity. However, it is not economically...
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Wskaźnik przedsiębiorczości w jednostkach terytorialnych Polski – zróżnicowanie w czasie i przestrzeni
PublicationPrzedmiotem artykułu jest analiza zjawiska prowadzenia działalności gospodarczej przez osoby fizyczne, mierzonego poprzez wskaźnik liczby tych osób na 100 osób w wieku produkcyjnym. Wskaźnik ten nazywany jest nieraz wskaźnikiem przedsiębiorczości, mimo, że mierzy tylko jeden z jej przejawów. Badania prowadzono w układzie podregionów, powiatów i gmin (według ich rodzaju, z wyodrębnieniem miast w gminach miejsko-wiejskich). Celem...
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Processing of point cloud data retrieved from terrestrial laser scanning for structural modeling by Finite Element Method
PublicationFinite Element Method is one most popular contemporary method of strength analysis. The method is an advanced method for solving differential equations, based on discretization, which means that area is divided into finite elements. Each finite element has a solution of the equation approximated by specific functions and performing the actual calculations only for nodes of this division. Finite Element Method is widely used in...
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Comparative molecular dynamics study of dimeric and monomeric forms of HIV-1 protease in ligand bound and unbound state
PublicationHuman immunodeficiency virus type 1 protease (HIV-1 PR) is a viral-encoded enzyme that forms a homodimer. HIV-1 PR is essential for replication and assembly of the virus and inactivation of HIV-1 PR enzyme causes production of immature, noninfectious viral particles and thus HIV-1 PR is an attractive target in anti-AIDS drug design. In our current work, we performed molecular dynamics (MD) calculations (500 ns) for two different...
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Dipole-driven dynamics for near-threshold electron/positron interactions with pyrimidinic DNA bases: a path to compound formations
PublicationCalculations are reported for electron and positron scattering from isolated cytosine and thymine, where the two pyrimidinic single-ring DNA bases, in the gas-phase at energies near the elastic threshold, they reveal the special features of the dipole-driven scattering states. All molecules examined exhibit, in fact, supercritical (>1.67 D) permanent dipoles which can therefore also support, below threshold, excited bound compound...
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Long range molecular dynamics study of regulation of eukaryotic glucosamine-6-phosphate synthase activity by UDP-GlcNAc
PublicationGlucosamine-6-phosphate (GlcN-6-P) synthase catalyses the first and practically irreversible step in hexosamine metabolism. The final product of this pathway, uridine 5' diphospho N-acetyl-D-glucosamine (UDPGlcNAc), is an essential substrate for assembly of bacterialand fungal cell walls. Moreover, the enzyme is involved in phenomenon of hexosamine induced insulin resistance in type II diabetes, which makes it a potential target...
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Diagnostics of UV Nanosecond Laser Generated Plasma Plume Dynamics in Ambient Air Using Time-Resolved Imaging
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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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Dynamics of cutting power during sawing with circular saw blades as an effect of wood properties changes in the cross section
PublicationIn the paper the effect of the method calculation upon the cutting power is presented. In computations were used models in which fracture toughness was incorporated. The comparison concerned models as follows: FM-CM – classic model in which the sum of all uncut chip thicknesses of the simultaneously teeth engaged represented the mean uncut chip thickness, FM-FDM – full dynamical model in which besides variable uncut chip thickness...
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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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Independent dynamics of low, intermediate, and high frequency spectral intracranial EEG activities during human memory formation
PublicationA wide spectrum of brain rhythms are engaged throughout the human cortex in cognitive functions. How the rhythms of various frequency ranges are coordinated across the space of the human cortex and time of memory processing is inconclusive. They can either be coordinated together across the frequency spectrum at the same cortical site and time or induced independently in particular bands. We used a large dataset of human intracranial...
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Application of Multiplexed Replica Exchange Molecular Dynamics to the UNRES Force Field: Tests with α and α+β Proteins
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Self-assembly and interactions of short antimicrobial cationic lipopeptides with membrane lipids: ITC, FTIR and molecular dynamics studies
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Expansion and population dynamics of a non-native invasive species: the 40-year history of American mink colonisation of Poland
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A systematic approach to understand hydrogeochemical dynamics in large river systems: Development and application to the River Ganges (Ganga) in India
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Pedestrian on footbridges, vertical loads and response
PublicationThe paper is a synthesis of the experimental and theoretical investigations on dynamics of pedestrian bridges under vertical load The subject is divided into four issues.1) The pedestrian as a vertical dynamic load on footbridges, theoretic load function for walking and crouching.2) Crowd walking on the footbridge - pedestrian flow.3) Vertical lock-in effect.4) Response of the footbridge - numeric and side test results, -...
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Detection and Model of Thermal Traces Left after Aggressive Behavior of Laboratory Rodents
PublicationAutomation of complex social behavior analysis of experimental animals would allow for faster, more accurate and reliable research results in many biological, pharmacological, and medical fields. However, there are behaviors that are not only difficult to detect for the computer, but also for the human observer. Here, we present an analysis of the method for identifying aggressive behavior in thermal images by detecting traces...
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Old Problems - New Solutions: Conversion of Capitals as a Tool for Shaping the Competitive Position in the Economic Field
PublicationThe acts and operations any social actor effectuates in each of the logically distinguished spheres of reality are conditioned by many factors, among which a reliable analysis of the strengths and weaknesses of an agent should be considered of utmost importance. The concept of capitals presented in this article divides the quantity of resources available to all acting agents into four main categories (which allows for determining...
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Old Problems - New Solutions: Conversion of Capitals as a Tool for Shaping the Competitive Position in the Economic Field
PublicationThe acts and operations any social actor effectuates in each of the logically distinguished spheres of reality are conditioned by many factors, among which a reliable analysis of the strengths and weaknesses of an agent should be considered of utmost importance. The concept of capitals presented in this article divides the quantity of resources available to all acting agents into four main categories (which allows for determining...
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Non-Perfect Propagation of Information to a Noisy Environment with Self-Evolution
PublicationWe study the non-perfect propagation of information for evolving a low-dimensional environment that includes self-evolution as well as noisy initial states and analyse the interrelations between the degree of objectivization and environment parameters. In particular, we consider an analytical model of three interacting qubits and derive its objectivity parameters. The numerical analysis shows that the quality of the spectrum broadcast...
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Historic bridge modelling using laser scanning, ground penetrating radar and finite element methods in the context of structural dynamics
PublicationPraca dotyczy modelowania MES zabytkowej konstrukcji mostowej przy użyciu danych geometrycznych pochodzących ze skanowania laserowego oraz georadaru. Z uwagi na brak badań materiału budujcego most, przeprowadza się analize wrażliwości konstrukcji na zmiany modułu sprężystości granitu.
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Optical method supported by machine learning for dynamics of C‐reactive protein concentrations changes detection in biological matrix samples
PublicationIn this article we present the novel spectroscopy method supported with machine learning for real-time detection of infectious agents in wastewater. In the case of infectious diseases, wastewater monitoring can be used to detect the presence of inflammation biomarkers, such as the proposed C-reactive protein, for monitoring inflammatory conditions and mass screening during epidemics for early detection in communities of concern,...
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A compartment model of alveolar–capillary oxygen diffusion with ventilation–perfusion gradient and dynamics of air transport through the respiratory tract
PublicationThis paper presents a model of alveolar–capillary oxygen diffusion with dynamics of air transport through the respiratory tract. For this purpose electrical model representing the respiratory tract mechanics and differentia equations representing oxygen membrane diffusion are combined. Relevant thermodynamic relations describing the mass of oxygen transported into the human body are proposed as the connection between these models,...
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Fully Automated AI-powered Contactless Cough Detection based on Pixel Value Dynamics Occurring within Facial Regions
PublicationIncreased interest in non-contact evaluation of the health state has led to higher expectations for delivering automated and reliable solutions that can be conveniently used during daily activities. Although some solutions for cough detection exist, they suffer from a series of limitations. Some of them rely on gesture or body pose recognition, which might not be possible in cases of occlusions, closer camera distances or impediments...
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Explicit solvent repulsive scaling replica exchange molecular dynamics ( RS‐REMD ) in molecular modeling of protein‐glycosaminoglycan complexes
PublicationGlycosaminoglcyans (GAGs), linear anionic periodic polysaccharides, are crucial for many biologically relevant functions in the extracellular matrix. By interacting with proteins GAGs mediate processes such as cancer development, cell proliferation and the onset of neurodegenerative diseases. Despite this eminent importance of GAGs, they still represent a limited focus for the computational community in comparison to other classes...
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Molecular dynamics study of 4-OH-phenylacetyl- D -Y(Me)FQNRPR-NH 2 selectivity to V1a receptor
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Dynamika bezzałogowego aparatu latającego w układzie czterowirnikowego pionowzlotu
PublicationDziałanie maszyn, w tym również pojazdów latających, jest nieodłącznie związane z przekazywaniem oddziaływań siłowych: statycznych i dynamicznych. Dynamika jest działem mechaniki zajmującym się makroskopowym ruchem ciał przy uwzględnieniu przyczyn wywołujących ten ruch. Pierwszym etapem analizy dynamiki konstrukcji są zwykle obliczenia wartości i postaci drgań własnych modelu konstrukcji. Drgania własne zwykle ulegają szybkiemu...
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Technological Capability and Absorptive Capacity Dynamics through Cluster Organizations, In: Sekliuckienė J., Susnienė R. (Eds). AIB-CEE 2019. Book of abstracts (pp. 127), 6th Academy of International Business Central Eastern European (AIB-CEE) chapter annual conference: „International business in the dynamic environment: changes in digitalization, innovation and entrepreneurship”, Kaunas University of Technology, Lithuania, September 25-27 (eISBN 9786090216378)
PublicationThe purpose of the paper is to portrait how members of cluster organizations (COs) perceive the role of clusters in enabling them accumulation of technological capability significant for their innovation. The authors report the findings from the qualitative study based on analysis of four COs from the metal and the highly internationalized ICT industry that concerns the role of knowledge and other cluster benefits in technological...
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Are stabilizing osmolytes preferentially excluded from the protein surface? FTIR and MD studies
PublicationInteractions between osmolytes and hen egg white lysozyme in aqueous solutions were studied by means of FTIR spectroscopy and molecular dynamics. A combination of difference spectra method and chemometric analysis of spectroscopic data was used to determine the number of osmolyte molecules interacting with the protein, and the preferential interaction coefficient in presented systems. Both osmolytes – L-proline and trimethylamine-N-oxide...
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Self-assemblies of novel magnesium porphyrins mimicking natural chlorosomal bacteriochlorophylls
PublicationSelf-assembling porphyrins are promising materials to mimic natural bacteriochlorophylls c, d, or e encountered in the chlorosomes of photosynthetic bacteria. We have studied four novel magnesium porphyrins mimicking this chlorosomal antenna system. In contrast to previous articles reporting synthetic Zn-porphyrins, our studies focus on porphyrins with Mg as the central atom, which mimic more closely the natural bacteriochlorophylls....
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Control system for contactless electrical energy transfer with varying air gap
PublicationInductive power transfer (IPT) is a system by which electrical energy may be transmitted without electrical connection through a large air gap between coils. Systems usually considered in the literature are the ones with a constant air gap. The paper describes the analysis of IPT, which allows for supplying an electrical load in the conditions of slow, in relation to the dynamics of power supply, changes in the dimensions of the...
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Depolarisation Model for a BAN Indoor Scenario
PublicationIn this paper, an analysis of depolarisation in Body Area Networks for Body-to-Infrastructure communications based on a measurement campaign in the 5.8 GHz band in an indoor environment is performed. Measurements were made with an offbody antenna transmitting linearly polarised signals and dualpolarised receiving antennas carried by the user on the body. A Normal Distribution with a mean of 2.0 dB and a standard deviation of 4.3...
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Combined Single Neuron Unit Activity and Local Field Potential Oscillations in a Human Visual Recognition Memory Task
PublicationGOAL: Activities of neuronal networks range from action potential firing of individual neurons, coordinated oscillations of local neuronal assemblies, and distributed neural populations. Here, we describe recordings using hybrid electrodes, containing both micro- and clinical macroelectrodes, to simultaneously sample both large-scale network oscillations and single neuron spiking activity in the medial temporal lobe structures...
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NONSTRUCTURAL STIFFNESS ASSESSMENT IN INSTRUMENTED STEEL BUILDINGS
PublicationLateral stiffness of nonstructural components may significantly influence the initial stiffness of the entire structure and consequently alter its dynamic characteristics. While methods for simulating structural members are well-established, approaches for modeling nonstructural components that also participate in seismic response are notably less developed. In this paper a simplified, physically-intuitive approach for estimating...
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Molecular dynamics simulations reveal the balance of forces governing the formation of a guanine tetrad—a common structural unit of G-quadruplex DNA
PublicationG-quadruplexes (G4) are nucleic acid conformations of guanine-rich sequences, in which guanines are arranged in the square-planar G-tetrads, stacked on one another. G4 motifs form in vivo and are implicated in regulation of such processes as gene expression and chromosome maintenance. The structure and stability of various G4 topologies were determined experimentally; however, the driving forces for their formation are not fully...
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Characteristics of hydration water around hen egg lysozyme as the protein model in aqueous solution. FTIR spectroscopy and molecular dynamics simulation
PublicationW niniejszej pracy przedstawiono wyniki badań dotyczące hydratacji białka modelowego - lizozymu z jaja kurzego w roztworze wodnym. Wiodącą techniką stosowaną w badaniach była spektroskopia oscylacyjna FTIR z zastosowaniem techniki rozcieńczenia izotopowego wody półciężkiej HDO w roztworze wody zwykłej. Analiza widma HDO przy pomocy "metody widm zaburzonych" pozwoliła na wyizolowanie widma wody zaburzonej przez lizozym, a tym samym...
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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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Redundantly Actuated 3RRR Parallel Planar Manipulator - Numerical Analyses of its Dynamics Sensitivity on Modifications of its Platform’s Inertia Parameters
PublicationIn the paper, numerical analyses, as well as dynamics of a complex mechanism, are presented. Two objectives are crucial for the paper: inverse dynamic model is needed (dedicated to be use in the model predictive controller); an identification method is searched (some trajectory parameters are controlled, when specific trajectory is tracked under an open-loop model-based control), as selected parameters must be identified for the...
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Long range molecular dynamics study of interactions of the eukaryotic glucosamine-6-phosphate synthase with fructose-6-phosphate and UDP-GlcNAc
PublicationGlucosamine-6-phosphate synthase (EC 2.6.1.16) is responsible for catalysis of the first and practically irreversible step in hexosamine metabolism. The final product of this pathway, uridine 5 diphospho Nacetyl- d-glucosamine (UDP-GlcNAc), is an essential substrate for assembly of bacterial and fungal cell walls. Moreover, the enzyme is involved in phenomenon of hexosamine induced insulin resistance in type II diabetes, which...
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Beyond the helium buffer: 12C−2 rotational cooling in cold traps with H2 as a partner gas: interaction forces and quantum dynamics
Publicationabstract = { 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...
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Experimental and Computational Fluid Dynamics Studies on Straight and U-Bend Double Tube Heat Exchangers with Active and Passive Enhancement Methods
PublicationIn this work, the authors wanted to demonstrate the possibility to increase the heat transfer efficiency by using simple wire coil inserts to create turbulent flow in the boundary layer as well as air blowing into the annulus of the pipe. Experimental investigations were carried out for four heat exchanger constructions, i.e., plain double tube, turbulized double tube, plain U-bend double tube, U-tube with turbulator, plain double...
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Tackling Air Pollution in Cities with Modelling and Simulation: Remote Group Model Building as an Educational Tool Supporting System Dynamics Modelling
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Arginine-, d-arginine-vasopressin, and their inverso analogues in micellar and liposomic models of cell membrane: CD, NMR, and molecular dynamics studies
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Ergodicity and model quality in template-restrained canonical and temperature/Hamiltonian replica exchange coarse-grained molecular dynamics simulations of proteins
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Dynamics of hepatitis B virus quasispecies heterogeneity in association with nucleos(t)ide analogue treatment determined by MALDI-TOF MS
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Interval estimator for chlorine monitoring in drinking water distribution systems under uncertain system dynamics, inputs and state measurement errors
PublicationThe design of interval observer for estimation of unmeasured state variables for application to drinking water distribution systems is described in this paper. In particular, it considers the design of such observer for estimation of water quality described by free chlorine concentration. An interval observer is derived to produce robust interval bounds on the estimated water quality state variables. The stability and robustness...