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Wyświetlanie 1-15 z 104
Tytuł:
Computational fluid dynamics methods in turbomachinery
Autorzy:
Chmielniak, T. J.
Powiązania:
https://bibliotekanauki.pl/articles/1953985.pdf
Data publikacji:
1998
Wydawca:
Politechnika Gdańska
Tematy:
computational fluid dynamics CFD
CFD
turbomachinery
numerical methods
modelling
steady flow
unsteady flow
multiphase flow
multicomponent flow
blade cooling
Opis:
This paper aims to present a general view of flow problems in turbomachinery and the current levels of numerical methods for solving these problems. The flow models used for modelling phenomena in blade cascades are presented. Models of turbulence are discussed. A variety of examples of turbomachinery problems, such as steady, unsteady, multiphase and multicomponent flows, and also blade cooling are described. The actual research fields of computational fluid mechanics are presented.
Źródło:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 1998, 2, 2; 205-213
1428-6394
Pojawia się w:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Modelling drug-receptor interactions in an average binding site for NK2
Autorzy:
Alagona, G.
Ghio, C.
Monti, S.
Powiązania:
https://bibliotekanauki.pl/articles/1953954.pdf
Data publikacji:
1998
Wydawca:
Politechnika Gdańska
Tematy:
receptor modelling
docking
non covalent interactions
molecular mechanics
molecular dynamics
substituent effects
Opis:
A tentative procedure applied to the search for a new antagonist of neurokinin A (NKA) is presented. In parallel a tentative 3-D model of the NK2 receptor was created, using bacteriorhodopsin (BRD) as a template. The residue substitutions were performed in BRD to obtain the sequence for NK2R_H and the seven a-helical segments were optimized forcing the a-helical backbone to match the corresponding aligned parts of BRD, while the arrangements of the side chains were model built based on available site-directed mutagenesis studies. Constrained MM and molecular dynamics simulations were carried out H-bonding a low energy conformer of the known drugs to residues in the receptor site, allowing both the receptor site and drugs to relax. The Connolly surface for each ligand allowed to determine an "average" binding site in which all the low energy conformers of known and prospective drugs were docked and classified according to a statistical index. The whole procedure was repeated exploiting the lately published structure of an actual G protein coupled receptor as a better template, thus producing a cavity in the binding site to directly dock the drugs. Corollary validations of the force fields used are also mentioned. In addition intra- and intermolecular interactions suitable to produce more active drugs were evaluated.
Źródło:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 1998, 2, 4; 563-581
1428-6394
Pojawia się w:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Molecular modelling in the rational design of some anti-tumor and antifungal agents
Autorzy:
Mazerski, J.
Borowski, E.
Powiązania:
https://bibliotekanauki.pl/articles/1953949.pdf
Data publikacji:
1998
Wydawca:
Politechnika Gdańska
Tematy:
molecular modelling
molecular mechanics
molecular dynamics
semiempirical methods
antifungal agents
anti-tumor agents
rational design
Opis:
In this paper we present our approaches and results concerning application of molecular modelling techniques in the design of new chemotherapeutic agents for the control of eukariotic systems, comprising compounds for the treatment of systemic fungal infections and tumor deseases. In the case of anti-tumor agents we focused our attention on molecular properties of natural and synthetic anthraquinones. In the area of antifungal compounds we adopted two approaches. In one of them we examine molecular nature of undesirable properties of polyene macrolide antifungal antibiotic - amphotericin B using molecular modelling techniques. Another approach was aimed at the development of selective inactivator of glucosamine synthase, a novel target for antifungal compounds. In this problem we have used computational chemistry methods to identify structural features responsible for the selective inactivation of the target enzyme.
Źródło:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 1998, 2, 4; 511-550
1428-6394
Pojawia się w:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Targets for majority of drugs: G protein-coupled receptors - their structure and interaction with bioligands
Autorzy:
Ciarkowski, J.
Czaplewski, C.
Pasenkiewicz-Gierula, M.
Powiązania:
https://bibliotekanauki.pl/articles/1953953.pdf
Data publikacji:
1998
Wydawca:
Politechnika Gdańska
Tematy:
G protein-coupled receptor
molecular modelling
GPCR/bioligand interaction
molecular dynamics
membrane
Opis:
G protein-coupled receptors (GPCRs) are the most frequent targets for many drugs. They form the largest superfamily of integral membrane proteins, of which more than 1000 members have the following common features: (i) All GPCRs form 7 hydrophobic a-helices of length ~38A (25 amino acids, 7 turns) along a single chain. The consecutive helices alternatively cross the membrane, starting from the extracellular side, so that they form a heptahelical transmembrane domain interwoven with 6 loops, of which the even ones plus the N-terminus create the receptor's extracellular domain while the odd ones plus the C-terminus form its intracellular domain. (ii) All GPCRs are stimulated by diverse extracellular (primary) signals. (iii) Stimulated GPCRs convey the primary signals via their transmembrane and intracellular domains to the cytosolic peripheral heterotrimeric GTP-binding proteins (G proteins), mediating the signal's further transduction to various cellular second messenger systems. A current status of structural studies on GPCRs, consisting of low ~7.5A resolution experimental structures and supplementary molecular modeling, is outlined. Subsequently, some results of authors' own work on studying essential interactions of the V2 vasopressin renal receptor (V2R) with its agonist [Arg8]Vasopressin (AVP) and selected antagonists are presented, as well as their possible impact on the biological signal transduction is discussed. Finally, perspectives for future developments are sketched.
Źródło:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 1998, 2, 4; 583-599
1428-6394
Pojawia się w:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
On dynamic of substructured shells
Autorzy:
Woźniak, C.
Powiązania:
https://bibliotekanauki.pl/articles/280224.pdf
Data publikacji:
1999
Wydawca:
Polskie Towarzystwo Mechaniki Teoretycznej i Stosowanej
Tematy:
shells
microstructure
modelling
dynamics
Opis:
The contribution outlines a general modelling method leading from the general equations of thin shells with locally periodic structure to the averaged equations with slowly varying coefficents. The proposed model describes the effects of periodicity cell size on the overall shell response and hence can be applied to the dispersive analysis in dynamic problems.
W pracy przedstawiono metodę prowadzącą od 2D-modelu cienkich powłok o lokalnie periodycznej strukturze do uśrednionych równań o wolno zmiennych współczynnikach. Otrzymane równania opisują wpływ wielkości mikrostruktury na reakcje powłoki i są dogodne zastosowania w analizie zagadnień dynamicznych.
Źródło:
Journal of Theoretical and Applied Mechanics; 1999, 2; 255-265
1429-2955
Pojawia się w:
Journal of Theoretical and Applied Mechanics
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
A new program package for structural analysis of computer simulated solids
Autorzy:
Bergmański, G.
Rybicki, J.
Mancini, G.
Powiązania:
https://bibliotekanauki.pl/articles/1954546.pdf
Data publikacji:
2000
Wydawca:
Politechnika Gdańska
Tematy:
ring analysis
structure of matter
molecular dynamics
computer modelling
Opis:
The opportunity to gain detailed information on representative set of rings and chains of atoms is of great importance in the analysis of medium-range order in the computer simulated structures of solids. A new program package (ANELLI) for ring and chain analysis of computer simulated atomic structures is presented. The paper includes detailed description of input and output files. The package presentation is followed by exemplary results obtained using our programs.
Źródło:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2000, 4, 4; 555-573
1428-6394
Pojawia się w:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
A new program package for structural analysis of computer simulated solids
Autorzy:
Bergmański, G.
Rybicki, J.
Mancini, G.
Powiązania:
https://bibliotekanauki.pl/articles/1954549.pdf
Data publikacji:
2000
Wydawca:
Politechnika Gdańska
Tematy:
ring analysis
structure of matter
molecular dynamics
computer modelling
Opis:
The opportunity to gain detailed information on representative set of rings and chains of atoms is of great importance in the analysis of medium-range order in the computer simulated structures of solids. A new program package (ANELLI) for ring and chain analysis of computer simulated atomic structures is presented. The paper includes detailed description of input and output files. The package presentation is followed by exemplary results obtained using our programs.
Źródło:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2000, 4, 4; 555-573
1428-6394
Pojawia się w:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
A simplicial model for dynamic problems in periodic media
Autorzy:
Rychlewska, J.
Szymczyk, J.
Woźniak, C.
Powiązania:
https://bibliotekanauki.pl/articles/279860.pdf
Data publikacji:
2000
Wydawca:
Polskie Towarzystwo Mechaniki Teoretycznej i Stosowanej
Tematy:
composites
modelling
dynamics
Opis:
The aim of contribution is to specify a class of periodic mass-point systems with ternary interactions which can be interpreted as discrete models of plane dynamic problems in linear-elastic composite materials. The obtained results yield a new mathematical tool for the analysis of wave propagation problems in heterogeneous periodic material structures, which can be carried out on different levels of accuracy. An application of the proposed model to the analysis of a plane wave propagating in the homogeneus medium with prizmatic rigid inclusions is shown.
Model simplificjalny zagadnień dynamiki ośrodków periodycznych. Celem pracy jest zaproponowanie modelu dyskretnego zagadnień dynamiki w liniowo sprężystych materiałach kompozytowych. Model ten stanowi klasa periodycznych układów punktów materialnych o złożonej strukturze i ternarnych oddziaływaniach. Otrzymane wyniki to nowe matematyczne narzędzie służące do analizy zagadnień propagacji fal w niejednorodnych ośrodkach periodycznych. Ogólne rozważania zilustrowano przykładem analizy propagacji fal w ośrodku jednorodnym ze sztywnymi inkluzjami.
Źródło:
Journal of Theoretical and Applied Mechanics; 2000, 38, 1; 3-13
1429-2955
Pojawia się w:
Journal of Theoretical and Applied Mechanics
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Dynamics of a two sex population with gestation period
Autorzy:
Busoni, Giorgio
Palczewski, Andrzej
Powiązania:
https://bibliotekanauki.pl/articles/1208215.pdf
Data publikacji:
2000
Wydawca:
Polska Akademia Nauk. Instytut Matematyczny PAN
Tematy:
differential equations with delay
stationary solutions
population dynamics
mathematical modelling
Opis:
We investigate a mathematical model of population dynamics for a population of two sexes (male and female) in which new individuals are conceived in a process of mating between individuals of opposed sexes and their appearance is postponed by a period of gestation. The model is a system of two partial differential equations with delay which are additionally coupled by mathematically complicated boundary conditions. We show that this model has a global solution. We also analyze stationary ('permanent') solutions and show that such solutions exist if the model parameters satisfy two nonlinear relations.
Źródło:
Applicationes Mathematicae; 2000, 27, 1; 21-34
1233-7234
Pojawia się w:
Applicationes Mathematicae
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Modelling infiltration rate in conditioned soil: comparisons and modifications
Autorzy:
Nnabude, P.C.
Agunwamba, J.C.
Mbagwu, J.S.C.
Powiązania:
https://bibliotekanauki.pl/articles/25116.pdf
Data publikacji:
2000
Wydawca:
Polska Akademia Nauk. Instytut Agrofizyki PAN
Tematy:
model
agricultural land
waste application
soil
infiltration dynamics
conditioned soil
modelling infiltration
modification
Źródło:
International Agrophysics; 2000, 14, 4
0236-8722
Pojawia się w:
International Agrophysics
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Prediction of turbomachinery flow physics from CFD - review of recent computations of APPACET test cases
Autorzy:
Gregory-Smith, D. G.
Crossland, S. C.
Powiązania:
https://bibliotekanauki.pl/articles/1967658.pdf
Data publikacji:
2001
Wydawca:
Politechnika Gdańska
Tematy:
turbomachinery
CFD
computational fluid dynamics CFD
turbulence modelling
grid dependence
unsteady interaction
Opis:
In order to maintain a competitive edge, the turbomachinery industry has to rely increasingly on design and analysis methods based on numerical simulation of flow. The European funded APPACET was set up to study the application of turbulence modelling and the simulation of unsteady interactions to provide guidelines for the application of CFD to design. This paper shows the results of computations of four of the test cases studied by the project. The importance of grid refinement has been clearly demonstrated, but no evidence was found that one family of turbulence models could be definitely better than the other. Compared to steady results, unsteady time-averaged solutions have not shown any major improvement in accuracy. However unsteady flow phenomena generating losses within each blade row have been captured and partly explained.
Źródło:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2001, 5, 4; 407-431
1428-6394
Pojawia się w:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
A method of integration of molecular dynamics and continuum mechanics for solids
Autorzy:
Kaczmarek, J.
Powiązania:
https://bibliotekanauki.pl/articles/1963003.pdf
Data publikacji:
2002
Wydawca:
Politechnika Gdańska
Tematy:
continuum mechanics
molecular dynamics
multiscale modelling
Opis:
In this paper a formal system called collection of dynamical systems with dimensional reduction is considered. This is a multiscale method of mathematical description which allows to consider molecular dynamics and continuum mechanics within one theoretical framework. Transition between molecular dynamics and continuum mechanics is realized by means of the dimensional reduction procedure. In order to realize such a procedure the formulation of continuum mechanics is modified. This modification consists in incorporation scale of averaging for properties of processes considered during modelling into this formulation. As a result we introduce finite-dimensional fields on continuum only. All fundamental terms of continuum mechanics are now joined with an elementary dynamical system. In such a case continuum mechanics can be obtained by means of the dimensional reduction procedure applied to the elementary dynamical system. A numerical example of vibrating chain of material points is realized in order to show how in practice the dimensional reduction can be carried out. In this example decomposition of processes into slowly and quickly varying parts is accomplished. To this end a finite element representation of averaged fields is applied. Solutions of equations of the elementary dynamical system and the dimensionally reduced dynamical system are compared.
Źródło:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2002, 6, 2; 253-271
1428-6394
Pojawia się w:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
A molecular dynamics study of the influence of chemical reduction on the structure of amorphous Germania
Autorzy:
Witkowska, A.
Murawski, L.
Bergmański, G.
Powiązania:
https://bibliotekanauki.pl/articles/1963001.pdf
Data publikacji:
2002
Wydawca:
Politechnika Gdańska
Tematy:
oxide glasses
hydrogen reduction
molecular dynamics
structural modelling
Opis:
The contribution is dedicated to the molecular dynamics (MD) study of the structure of reduced germania glass of composition 1Ge 1GeO2. The work is inspired by a recent report on the formation of Ge clusters in hydrogen reduced germanate glasses containing oxides of heavy metals. The MD simulations have been performed in the microcanonical (NVE) ensemble, using a simple two-body Born-Mayer-Huggins interaction potential. A tendency of germanium atoms to agglomeration into clusters, observed in the present calculations, is compared with an analogous tendency of Bi and Pb atoms, observed previously in the xBi (1-x)GeO2 and xPb (1-x)GeO2 systems. The differences in the short and medium-range order in GeO2 system between the 1Ge 1GeO2 and GeO2 glasses are discussed.
Źródło:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2002, 6, 2; 273-281
1428-6394
Pojawia się w:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Dynamic behaviour of an elastic layer with undulating boundaries
O dynamice warstwy sprężystej z pofałdowanymi brzegami
Autorzy:
Pauk, V.
Woźniak, M.
Powiązania:
https://bibliotekanauki.pl/articles/281412.pdf
Data publikacji:
2002
Wydawca:
Polskie Towarzystwo Mechaniki Teoretycznej i Stosowanej
Tematy:
dynamics
elastic layer
modelling
Opis:
Dynamic behaviour of an elastic layer with periodically undulating boundaries and resting on a rigid base is investigated. To this end a certain simplified averaged 2D-model of the layer is proposed as a tool of the analysis. The obtained model is applied to study some wave propagation problems. It is shown that the periodic shape of the boundaries leads to the dispersion of waves propagating along the unbounded layer.
Praca dotyczy analizy dynamicznej warstwy sprężystej z periodycznie pofałdowanymi brzegami. W tym celu zaproponowano jako narzędzie analizy nowy uśredniony 2D-model warstwy. Wykazano, że periodyczne pofałdowanie brzegów powoduje efekty dyspersyjne dla fal propogujących się wzdłuż warstwy.
Źródło:
Journal of Theoretical and Applied Mechanics; 2002, 40, 1; 159-177
1429-2955
Pojawia się w:
Journal of Theoretical and Applied Mechanics
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
On the dynamic behaviour of uniperiodic folded plates
O dynamicznym zachowaniu się jednokierunkowo periodycznych płyt tarczownicowych
Autorzy:
Michalak, B.
Powiązania:
https://bibliotekanauki.pl/articles/281414.pdf
Data publikacji:
2002
Wydawca:
Polskie Towarzystwo Mechaniki Teoretycznej i Stosowanej
Tematy:
shell
modelling
periodic structure
dynamics
Opis:
The aim of the contribution is to formulate an averaged model describing the dynamic behaviour of periodically folded shell-like structure, called a folded plate. The contribution proposes new approach to the modelling one-dimensional periodic structure. The characteristic feature of the proposed model is that it makes possible to take into account the effect of periodicity cell size on the dynamic behaviour of the periodic structure. It will be shown that the dynamic behaviour of the plate with one-dimensional periodic structure cannot be treated as a specific case of dynamics of the plate with two-dimensional periodic structure. The main drawback of most of the existing averaged models for periodic structure is that only averaged boundary conditions can be described. On the basis of the proposed model, a more general displacement boundary conditions in the mezo-scale (in the region of the periodicity cell) can be defined.
Celem pracy jest otrzymanie uśrednionego modelu opisującego dynamiczne zachowanie się płyt jednokierunkowo periodycznych zbudowanych z tarczownicowych elementów powłokowych. Rozważania oparte są na metodzie uśredniania tolerancyjnego przedstawionej w pracy Woźniaka i Wierzbickiego (2000). Otrzymane równania uwzględniają efekt skali, co pozwala opisać zjawiska dyspersji. Przedstawiony model pokazuje, że dynamika płyty jednokierunkowo periodycznej nie może być traktowana jako szczególnyprzypadek płyty o strukturze dwukierunkowo periodycznej. Wadą większości istniejących uśrednionych modeli struktur periodycznych jest to, że pozwalają one na zapisanie warunków brzegowych tylko dla wartości uśrednionych. Proponowany model pozwala zapisać na brzegach prostopadłych do kierunku periodyczności warunki brzegowe dla pól całkowitych, a nie tylko dla ich uśrednionych części.
Źródło:
Journal of Theoretical and Applied Mechanics; 2002, 40, 1; 113-128
1429-2955
Pojawia się w:
Journal of Theoretical and Applied Mechanics
Dostawca treści:
Biblioteka Nauki
Artykuł
Wyświetlanie 1-15 z 104

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