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Wyszukujesz frazę "second-order derivatives" wg kryterium: Temat


Wyświetlanie 1-3 z 3
Tytuł:
Boundary integral representations of second derivatives in shape optimization
Autorzy:
Eppler, Karsten
Powiązania:
https://bibliotekanauki.pl/articles/729245.pdf
Data publikacji:
2000
Wydawca:
Uniwersytet Zielonogórski. Wydział Matematyki, Informatyki i Ekonometrii
Tematy:
optimal shape design
fundamental solution
boundary integral equation
second-order derivatives
optimality conditions
Opis:
For a shape optimization problem second derivatives are investigated, obtained by a special approach for the description of the boundary variation and the use of a potential ansatz for the state. The natural embedding of the problem in a Banach space allows the application of a standard differential calculus in order to get second derivatives by a straight forward "repetition of differentiation". Moreover, by using boundary value characerizations for more regular data, a complete boundary integral representation of the second derivative of the objective is possible. Basing on this, one easily obtains that the second derivative contains only normal components for stationary domains, i.e. for domains, satisfying the first order necessary condition for a free optimum. Moreover, the nature of the second derivative is discussed, which is helpful for the investigation of sufficient optimality conditions.
Źródło:
Discussiones Mathematicae, Differential Inclusions, Control and Optimization; 2000, 20, 1; 63-78
1509-9407
Pojawia się w:
Discussiones Mathematicae, Differential Inclusions, Control and Optimization
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
C^11 vector optimization problems and Riemann derivatives
Autorzy:
Ginchev, I.
Guerraggio, A.
Rocca, M.
Powiązania:
https://bibliotekanauki.pl/articles/970359.pdf
Data publikacji:
2004
Wydawca:
Polska Akademia Nauk. Instytut Badań Systemowych PAN
Tematy:
optymalizacja wektorowa
pochodna kierunkowa typu Riemanna
warunek optymalności dwuwskaźnikowy
vector optimization
Riemann-type directional derivatives
second-order optimality conditions
Opis:
In this paper we introduce a generalized second-order Riemann-type derivative for C^1'1 vector functions and use it to establish necessary and sufficient optimality conditions for vector optimization problems. We show that, these conditions are stronger than those obtained by means of the second-order subdinerential in Clarke sense considered in Guerraggio, Luc (2001) and also to some extent than those obtained in Guerraggio, Luc, Minh (2001).
Źródło:
Control and Cybernetics; 2004, 33, 2; 259-273
0324-8569
Pojawia się w:
Control and Cybernetics
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Właściwości wewnątrzcząsteczkowych wiązań wodorowych w wybranych N-tlenkach pochodnych chinoliny
Intramolecular hydrogen bonds properties in selected N-oxides of quinoline derivatives
Autorzy:
Jezierska, Aneta
Panek, Jarosław J.
Błaziak, Kacper
Powiązania:
https://bibliotekanauki.pl/articles/171511.pdf
Data publikacji:
2019
Wydawca:
Polskie Towarzystwo Chemiczne
Tematy:
DFT
teoria funkcjonału gęstości
MP2
metoda rachunku zaburzeń drugiego rzędu Møllera-Plesseta
CPMD
dynamika molekularna Cara-Parrinello
wewnątrzcząsteczkowe wiązanie wodorowe
N-tlenki pochodnych chinoliny
density functional theory
Møller-Plesset second order perturbation method
Car-Parrinello molecular dynamics
intramolecular HB
N-oxides of quinoline derivatives
Opis:
In the current article we would like to summarize our research shedding light onto properties of intramolecular hydrogen bonds present in N-oxide quinoline derivatives. The compounds for the current study were chosen to contain diverse types of hydrogen bonds. Therefore, in the current study we analyze three kinds of hydrogen bonding and their properties. It is well known, that the presence of intramolecular hydrogen bonds stabilizes conformations of molecules. Substituent effects (inductive and steric) influence the strength of the H-bonding as well as its features. Moreover, the intramolecular hydrogen bond in the studied N-oxides belongs to the family of resonance assisted hydrogen bonds (RAHB). Our short overview presents the summary of results obtained for twelve N-oxides of quinoline derivatives. Quantum-chemical simulations were performed on the basis of static models (classical DFT and MP2 approaches) as well as ab initio molecular dynamics (Car-Parrinello MD). The metadynamics method was applied to reproduce the maps of free energy for the motion of the bridged proton. The computations were performed in the gas and in the crystalline phases. Electronic ground state is a natural framework in which chemical compounds exist most of the time. However, in many chemical species we observe a spontaneous internal reorganization of their chemical bonds and atoms e.g. proton transfer phenomenon and the appearance of tautomeric forms already in the ground state. Therefore, it was interesting to investigate some N-oxides in the excited electron state knowing that they exhibit excited- state-induced proton transfer (ESIPT effect). At the end of the article we draw some conclusions related to the intramolecular H-bond properties present in the discussed N-oxides of quinoline derivatives.
Źródło:
Wiadomości Chemiczne; 2019, 73, 1-2; 75-95
0043-5104
2300-0295
Pojawia się w:
Wiadomości Chemiczne
Dostawca treści:
Biblioteka Nauki
Artykuł
    Wyświetlanie 1-3 z 3

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