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Search results for: CHEMICAL THEORY OF MACHINES
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Chemical Theory of Machines, basic principles of strength with examples of calculations
PublicationThis book encompasses the essential range of information on technical aspects of mechanical design. It was written primarily for the students and staff of chemistry faculties of technical universities, yet it may also be utilized by everyone, who ether would like to try or already enjoys designing, but cannot take advantage of typical stress & machine construction handbooks. These handbooks often require familiarity with the concepts...
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Journal of Chemical Theory and Computation
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Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory
PublicationWe present a method for computing excitation energies for molecules in solvent, based on the combination of a minimal parameter implicit solvent model and the equation-of-motion coupled-cluster singles and doubles method (EOM-CCSD). In this method, the solvent medium is represented by a smoothly varying dielectric function, constructed directly from the quantum mechanical electronic density using only two tunable parameters. The...
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Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP
PublicationDensity functional theory molecular dynamics (DFT-MD) provides an efficient framework for accurately computing several types of spectra. The major benefit of DFTMD approaches lies in the ability to naturally take into account the effects of temperature and anharmonicity, without having to introduce any ad hoc or a posteriori corrections. Consequently, computational spectroscopy based on DFT-MD approaches plays a pivotal role in...
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Physics-Based Potentials for the Coupling between Backbone- and Side-Chain-Local Conformational States in the United Residue (UNRES) Force Field for Protein Simulations
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Dynamic Formation and Breaking of Disulfide Bonds in Molecular Dynamics Simulations with the UNRES Force Field
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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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Implementation of a Serial Replica Exchange Method in a Physics-Based United-Residue (UNRES) Force Field
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Improvement of the Treatment of Loop Structures in the UNRES Force Field by Inclusion of Coupling between Backbone- and Side-Chain-Local Conformational States
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Implementation of Molecular Dynamics and Its Extensions with the Coarse-Grained UNRES Force Field on Massively Parallel Systems: Toward Millisecond-Scale Simulations of Protein Structure, Dynamics, and Thermodynamics
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Simulation of the Opening and Closing of Hsp70 Chaperones by Coarse-Grained Molecular Dynamics
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Replica Exchange and Multicanonical Algorithms with the Coarse-Grained United-Residue (UNRES) Force Field
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Theoretical Assessment of Excited State Gradients and Resonance Raman Intensities for the Azobenzene Molecule
PublicationThe ground state geometries and vibrational frequencies as well as the excitation energies and excited state gradients of the S 1(nπ*) and S 2(ππ * ) states of trans - and cis -azobenzene are investigated by several DFT methods, namely B3LYP, PBE, M06-2X, CAM-B3LYP, and ω B97X. Excited state properties and in particular gradients are also assessed using the wave function based methods EOM-CCSD and RASPT2/RASSCF. Comparison with...
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DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution
PublicationThe solution of the Poisson equation is a crucial step in electronic structure calculations, yielding the electrostatic potential -- a key component of the quantum mechanical Hamiltonian. In recent decades, theoretical advances and increases in computer performance have made it possible to simulate the electronic structure of extended systems in complex environments. This requires the solution of more complicated variants of the...
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An Assessment of RASSCF and TDDFT Energies and Gradients on an Organic Donor−Acceptor Dye Assisted by Resonance Raman Spectroscopy
PublicationThe excitation energies and gradients in the ground and the first excited state of a novel donor−(π- bridge)−acceptor 4-methoxy-1,3-thiazole-based chromophore were investigated by means of MS-RASPT2/RASSCF and TDDFT in solution. Within both methods, the excitation energies strongly depend on the employed equilibrium structures, whose differences can be rationalized in terms of bond length alternation indexes. It is shown that functionals with...
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Combining the MARTINI and Structure-Based Coarse-Grained Approaches for the Molecular Dynamics Studies of Conformational Transitions in Proteins
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Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
PublicationThe importance of incorporating solvent polarization effects into the modeling of solvation processes has been well-recognized, and therefore a new generation of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches that accounts for this effect is desirable. We present a fully self-consistent, mutually polarizable QM/MM scheme using the AMOEBA force field, in which the total energy of the system is variationally minimized...
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Dominant Pathways of Adenosyl Radical-Induced DNA Damage Revealed by QM/MM Metadynamics
PublicationBrominated nucleobases sensitize double stranded DNA to hydrated electrons, one of the dominant genotoxic species produced in hypoxic cancer cells during radiotherapy. Such radiosensitizers can therefore be administered locally to enhance treatment efficiency within the solid tumor while protecting the neighboring tissue. When a solvated electron attaches to 8-bromoadenosine, a potential sensitizer, the dissociation of bromide...
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Keep It Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS
PublicationWe describe a versatile method to enforce the rotation of subsets of atoms, e.g., a protein subunit, in molecular dynamics (MD) simulations. In particular, we introduce a “flexible axis” technique that allows realistic flexible adaptions of both the rotary subunit as well as the local rotation axis during the simulation. A variety of useful rotation potentials were implemented for the GROMACS 4.5 MD package. Application to the...
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Victor Eremeev prof. dr hab.
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Michał Ryms dr inż.
PeopleMichał Ryms, PhD, Eng. is the physicist, graduate of the Gdańsk University of Technology. PhD thesis defended at the Chemical Faculty. Since 2011 an employee at the Department of Chemical Apparatus and Theory of Machines, Chemical Faculty, Gdansk University of Technology, POLAND – now as an assistant professor. His research interests includes: improvement of energy efficiency and possibilities of new application of phase change...
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USEFULNESS OF SEMI-MARKOV PROCESSES AS MODELS OF THE OPERATION PROCESSES FOR MARINE MAIN ENGINES AND OTHER MACHINES OF SHIP POWER PLANTS
PublicationThe paper describes the properties of semi-Markov processes and the opportunities and benefits from their use as models of the operation processes for marine combustion engines and other machines of ship power plants. The emphasis is put on the importance of the theory of semi-Markov processes for development of the theory of marine combustion engines and other machines of ship power plants, as well as for development of the operational...
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Małgorzata Rudnicka dr inż.
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Scheduling of compatible jobs on parallel machines
PublicationThe dissertation discusses the problems of scheduling compatible jobs on parallel machines. Some jobs are incompatible, which is modeled as a binary relation on the set of jobs; the relation is often modeled by an incompatibility graph. We consider two models of machines. The first model, more emphasized in the thesis, is a classical model of scheduling, where each machine does one job at time. The second one is a model of p-batching...
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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
Open Research DataThe developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic...
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Better polynomial algorithms for scheduling unit-length jobs with bipartite incompatibility graphs on uniform machines
PublicationThe goal of this paper is to explore and to provide tools for the investigation of the problems of unit-length scheduling of incompatible jobs on uniform machines. We present two new algorithms that are a significant improvement over the known algorithms. The first one is Algorithm 2 which is 2-approximate for the problem Qm|p j = 1, G = bisubquartic|Cmax . The second one is Algorithm 3 which is 4-approximate for the problem Qm|p...
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Leszek Ziemczonek dr
PeopleUniversity education 1973-1978 – Nicolaus Copernicus University in Toruń, University of Gdańsk in Gdańsk, Mathematical Physics, M. Sc. 1979 – Diploma of Postgraduate Studies, Pedagogics 1989 – Institute of Physics, Polish Academy of Sciences in Warsaw, Theoretical Physics, Ph. D. 2010-2012 – Diploma of Postgraduate Studies, Mathematics Training: · 09.1983 – Trieste (Italy) – International Centre for Theoretical Physics...
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A review on analytical models of brushless permanent magnet machines
PublicationThis study provides an in-depth investigation of the use of analytical and numerical methods in analyzing electrical machines. Although numerical models such as the finite-element method (FEM) can handle complex geometries and saturation effects, they have significant computational burdens, are time-consuming, and are inflexible when it comes to changing machine geometries or input values. Analytical models based on magnetic equivalent...
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A graph coloring approach to scheduling of multiprocessor tasks on dedicated machines with availability constraints
PublicationWe address a generalization of the classical 1- and 2-processor unit execution time scheduling problem on dedicated machines. In our chromatic model of scheduling machines have non-simultaneous availability times and tasks have arbitrary release times and due dates. Also, the versatility of our approach makes it possible to generalize all known classical criteria of optimality. Under these stipulations we show that the problem...
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Scheduling on Uniform and Unrelated Machines with Bipartite Incompatibility Graphs
PublicationThe problem of scheduling jobs on parallel machines under an incompatibility relation is considered in this paper. In this model, a binary relation between jobs is given and no two jobs that are in the relation can be scheduled on the same machine. We consider job scheduling under the incompatibility relation modeled by a bipartite graph, under the makespan optimality criterion, on uniform and unrelated machines. Unrelated machines...
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PROBLEMY RACJONALNEGO ZASTOSOWANIA SYSTEMÓW DIAGNOZUJĄCYCH DO PODEJMOWANIA DECYZJI W FAZIE EKSPLOATACJI URZĄDZEŃ ENERGETYCZNYCH Z UWZGLĘDNIENIEM ZAGADNIEŃ KWANTOWYCH
PublicationW rozdziale przedstawiono najistotniejsze problemy pojawiające się w fazie projektowania, wytwarzania i eksploatacji systemów diagnozujących (SDG) urządzeń energetycznych (będących systemami diagnozowanymi – SDN), w przypadku przysposabiania ich do opracowania finalnej diagnozy eksploatacyjnej. Przestawiono opisową i formalną interpretację pojęcia systemu diagnozującego (SDG). Zaproponowano modele procesu diagnozowania urządzeń...
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Ryszard Woźniak dr inż.
PeopleRyszard Woźniak received his M.Sc. (1984) from the Lublin University of Technology specializing in Cars and Tractors. In 2002, at the Gdansk University of Technology he defended his doctoral thesis on: "Tyre/road noise when large longitudinal forces are applied in tyre/road contact patch" and obtained a doctorate degree in technical sciences in the field of construction and operation of machines. Currently he is an adjunct at the...
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A Measurement-Based Approach for Speed Control of Induction Machines
PublicationThis paper presents an approach to design a measurement-based controller for induction machines. The proposed control approach is motivated by the fact that developing an appropriate mechanical model of such induction machines is a challenging task. Since our proposed control methodology is only on the basis of measured data, the controller design does not require any information about the model of the mechanical part. The control...
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Serial control of CNC machines
PublicationIn this paper a new method of the serial control of CNC machines is proposed. Actuators are controlled locally and the role of the central computer is limited to sending commands to the controller instead of sending it directly to actuators. It has been achieved with the use of the serial protocol with the use of the USB port. The taken approach leads to more reliable operation because commands are buffered and no synchronization...
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Scheduling of identical jobs with bipartite incompatibility graphs on uniform machines. Computational experiments
PublicationWe consider the problem of scheduling unit-length jobs on three or four uniform parallel machines to minimize the schedule length or total completion time. We assume that the jobs are subject to some types of mutual exclusion constraints, modeled by a bipartite graph of a bounded degree. The edges of the graph correspond to the pairs of jobs that cannot be processed on the same machine. Although the problem is generally NP-hard,...
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Multi-objective Tabu-based Differential Evolution for Teleportation of Smart Virtual Machines in Private Computing Clouds
PublicationWe propose a multi-objective approach for using differential evolution algorithm with tabu search algorithm as an additional mutation for live migration (teleportation) of virtual machines. This issue is crucial in private computing clouds. Teleportation of virtual machines is supposed to be planned to determine Pareto-optimal solutions for several criteria such as workload of the bottleneck host, communication capacity of the...
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Limiting distribution of the three-state semi-Markov model of technical state transitions of ship power plant machines and its applicability in operational decision-making.
PublicationThe article presents the three-state semi-Markov model of the process {W(t): t 0} of state transitions of a ship power plant machine, with the following interpretation of these states: s1 – state of full serviceability, s2 – state of partial serviceability, and s3 – state of unserviceability. These states are precisely defined for the ship main engine (ME). A hypothesis is proposed which explains the possibility of application...
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Maszyny elektryczne wokół nas. Poszukiwanie dróg do nauczania na kierunku Elektrotechnika Politechniki Gdańskiej = Electrical machines around us. searching for teaching ways at electrical engineering of the Gdansk University of Technology
PublicationStreszczenie angielskie: This paper provides a summary of the didactic assumptions, goals and approach concerning the syllabus and description/modelling of electrical machines (EM) for teaching in the field of power electrical engineering at the Gdansk University of Technology. They have been used to write e-text book entitled "Electrical machines around us" that covered the lectures on electrical machines given for the second...
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Scheduling with Complete Multipartite Incompatibility Graph on Parallel Machines
PublicationIn this paper we consider a problem of job scheduling on parallel machines with a presence of incompatibilities between jobs. The incompatibility relation can be modeled as a complete multipartite graph in which each edge denotes a pair of jobs that cannot be scheduled on the same machine. Our research stems from the works of Bodlaender, Jansen, and Woeginger (1994) and Bodlaender and Jansen (1993). In particular, we pursue the...
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Grzegorz Boczkaj dr hab. inż.
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Total Completion Time Minimization for Scheduling with Incompatibility Cliques
PublicationThis paper considers parallel machine scheduling with incompatibilities between jobs. The jobs form a graph equivalent to a collection of disjoint cliques. No two jobs in a clique are allowed to be assigned to the same machine. Scheduling with incompatibilities between jobs represents a well-established line of research in scheduling theory and the case of disjoint cliques has received increasing attention in recent...
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Reliability of production machines in the bakery industry – theoretical and practical issues
PublicationThe aim of the article is to present probabilistic models, which were then used to analyze the reliability of production machines in the baking industry. The author conducted research in the period from January 2, 2016 to December 31, 2018 regarding the measurement of reliability of a traditional production system based on a probabilistic concept. Due to the limited scope of the article, reliability calculations for a set of thermo-oil...
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Multiscalar Model Based Control Systems for AC Machines
PublicationContents of the Chapter: Nonlinear transformations and feedback linearization. Models of the squirrel cage induction machine: Vector model of the squirrel cage induction machine. Multiscalar models of the squirrel cage induction machine.Feedback linearization of multiscalar models of the induction motor.Models of the double fed induction machine: Vector model of the double fed induction machine. Multiscalar model of the...
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Scheduling of unit-length jobs with cubic incompatibility graphs on three uniform machines
PublicationWe consider the problem of scheduling n identical jobs on 3 uniform machines with speeds s1, s2, and s3 to minimize the schedule length. We assume that jobs are subject to some kind of mutual exclusion constraints, modeled by a cubic incompatibility graph. We how that if the graph is 2-chromatic then the problem can be solved in O(n^2) time. If the graph is 3-chromatic, the problem becomes NP-hard even if s1>s2=s3.
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Scheduling with Complete Multipartite Incompatibility Graph on Parallel Machines: Complexity and Algorithms
PublicationIn this paper, the problem of scheduling on parallel machines with a presence of incompatibilities between jobs is considered. The incompatibility relation can be modeled as a complete multipartite graph in which each edge denotes a pair of jobs that cannot be scheduled on the same machine. The paper provides several results concerning schedules, optimal or approximate with respect to the two most popular criteria of optimality:...
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Feedback Control of Multiphase Induction Machines with Backstepping Technique
PublicationThe paper presents the control possibility of five phase induction machines. In the proposed solution the machine model vector form is not transformed to the (dq)-coordinate system, that is connected to rotor flux vector, but utilizes the stationary system ( αβ ). Moreover, the nonlinear model linearization is based on demonstrated nonlinear variables transformation for i-orthogonal ( αβ )(n) planes. By introducing the backstepping...
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Approximation algorithms for job scheduling with block-type conflict graphs
PublicationThe problem of scheduling jobs on parallel machines (identical, uniform, or unrelated), under incompatibility relation modeled as a block graph, under the makespan optimality criterion, is considered in this paper. No two jobs that are in the relation (equivalently in the same block) may be scheduled on the same machine in this model. The presented model stems from a well-established line of research combining scheduling theory...
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Sensorless Control of Polyphase Induction Machines
PublicationThe basics of transformations of polyphase systems into orthogonal systems are explained. Vector models of induction machines in orthogonal planes are analysed and multiscalar models for rotor flux and main flux together with stator current are presented. A speed observer based on an extended model of the induction machine for selected variables is applied in the control system for the induction machine. On the basis of the model...
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Scheduling of unit-length jobs with bipartite incompatibility graphs on four uniform machines
PublicationThe problem of scheduling n identical jobs on 4 uniform machines with speeds s1>=s2>=s3>=s4 is considered.The aim is to find a schedule with minimum possible length. We assume that jobs are subject to mutual exclusion constraints modeled by a bipartite incompatibility graph of degree delta. We show that the general problem is NP-hard even if s1=s2=s3. If, however, delta<5 and s1>12s2 s2=s3=s4, then the problem can be solved to...
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Zirconia ceramics with additions of Alumina for advanced tribological and biomedical applications
PublicationThe results of an investigation on slip cast and sintered Y2O3 (3 wt%)- stabilized ZrO2 with additions of 5, 10, 15 wt% Al2O3 are reported. The surface roughness, porosity and density of the samples were measured. The hardness HRc and Hv, fracture toughness K1C, and friction coefficients were also measured using standard methods. The structural properties of the samples were observed by Scanning Electron Microscopy (SEM). The surface...