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Wyświetlanie 1-10 z 28
Tytuł:
Tuned range-separated hybrid functionals in the symmetry-adapted perturbation theory
Autorzy:
Hapka, Michał
Szczęśniak, Małgorzata
Chałasiński, Grzegorz
Rajchel, Łukasz
Modrzejewski, Marcin
Wydawca:
AIP Publishing
Cytata wydawnicza:
doi:10.1063/1.4896608
Opis:
The aim of this study is to present a performance test of optimally tuned long-range corrected (LRC) functionals applied to the symmetry-adapted perturbation theory (SAPT). In the present variant, the second-order energy components are evaluated at the coupled level of theory. We demonstrate that the generalized Kohn-Sham (GKS) description of monomers with optimally tuned LRC functionals may be essential for the quality of SAPT interaction energy components. This is connected to the minimization of a many-electron self-interaction error and exemplified by two model systems: polyacetylenes of increasing length and stretching of He+3 . Next we provide a comparison of SAPT approaches based on Kohn-Sham and GKS description of the monomers. We show that LRC leads to results better or comparable with the hitherto prevailing asymptotically corrected functionals. Finally, we discuss the advantages and possible limitations of SAPT based on LRC functionals.
Łukasz Rajchel
FNP MPD Programme; MNiSW N204 248440; NSF CHE-1152474; A. v. Humboldt Foundation
Dostawca treści:
Repozytorium Centrum Otwartej Nauki
Artykuł
Tytuł:
Molecular Dynamics Simulations of the Affinity of Chitin and Chitosan for Collagen: the Effect of pH and the Presence of Sodium and Calcium Cations
Autorzy:
Przybyłek, Maciej
Bełdowski, Piotr
Tematy:
chitin
chitosan
collagen
intermolecular interactions
molecular dynamics
Pokaż więcej
Wydawca:
Sieć Badawcza Łukasiewicz - Polskie Towarzystwo Chitynowe
Powiązania:
https://bibliotekanauki.pl/articles/58310034.pdf  Link otwiera się w nowym oknie
Opis:
Chitosan and chitin are promising biopolymers used in many areas including biomedical applications, such as tissue engineering and viscosupplementation. Chitosan shares similar properties with hyaluronan, a natural component of synovial fluid, making it a good candidate for joint disease treatment. The structural and energetic consequences of intermolecular interactions are crucial for understanding the biolubrication phenomenon and other important biomedical features. However, the properties of biopolymers, including their complexation abilities, are influenced by the nature of the aqueous medium with which they interact. In this study, we employed molecular dynamics simulations to describe the effect of pH and the presence of sodium and calcium cations on the stability of molecular complexes formed by collagen type II with chitin and chitosan oligosaccharides. Based on Gibbs free energy of binding, all considered complexes are thermodynamically stable over the entire pH range. The affinity between chitosan oligosaccharide and collagen is highly influenced by pH, while oligomeric chitin shows no pH-dependent effect on the stability of molecular assemblies with collagen. On the other hand, the presence of sodium and calcium cations has a negligible effect on the affinity of chitin and chitosan for collagen.
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Derivation of the Supermolecular Interaction Energy from the Monomer Densities in the Density Functional Theory
Autorzy:
Szczęśniak, Małgorzata M.
Żuchowski, Piotr S.
Chałasiński, Grzegorz
Rajchel, Łukasz
Wydawca:
Elsevier
Opis:
The density functional theory (DFT) interaction energy of a dimer is rigorously derived from the monomer densities. To this end, the supermolecular energy bifunctional is formulated in terms of mutually orthogonal sets of orbitals of the constituent monomers. The orthogonality condition is preserved in the solution of the Kohn-Sham equations through the Pauli blockade method. Numerical implementation of the method provides interaction energies which agree with those obtained from standard supermolecular calculations within less than 0.1~\% error for three example functionals: Slater-Dirac, PBE0 and B3LYP, and for two model van der Waals dimers: Ne$_2$ and (C$_2$H$_4$)$_2$, and two model H-bond complexes: (HF)$_2$ and (NH$_3$)$_2$.
Łukasz Rajchel
Dostawca treści:
Repozytorium Centrum Otwartej Nauki
Artykuł
Tytuł:
Magnetic interactions in frozen solutions of ironporphyrins
Autorzy:
Okla, Dorota
Stanek, Jan
Dziedzic-Kocurek, Katarzyna
Opis:
The powder samples of meso-tetraphenyloporphyrin iron(III) chloride and ferriprotoporphyrin IX chloride and their frozen in solutions N,N-dimethylformamide were studied by Mossbauer spectroscopy. The variation of the outer ligands of the porphyrin rings modifies their magnetic properties but the major influence on the magnetic relaxation process exerts the intermolecular magnetic interactions, which are eliminated in dilute solutions.
Dostawca treści:
Repozytorium Uniwersytetu Jagiellońskiego
Artykuł
Tytuł:
Ammonium nitrate phase state stabilization with small amounts of some organic compounds
Autorzy:
Golovina, N.
Nechiporenko, G.
Nemtsev, G.
Zyuzin, I.
Manelis, G. B.
Lempert, D.
Tematy:
ammonium nitrate
phase transitions
phase stabilization
intermolecular interactions
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Wydawca:
Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
Powiązania:
https://bibliotekanauki.pl/articles/358906.pdf  Link otwiera się w nowym oknie
Opis:
The investigation considers phase stabilization of ammonium nitrate for considerable extension of its application area including new generation of gas-generating compositions for airbag inflators. It was shown that alloys of ammonium nitrate with small amounts (2-10%) of some organic compounds can have no phase transitions or at least have only one instead of three ones in initial ammonium nitrate. The mostly effective as stabilizers are the compounds that have rather close crystallographic parameters. A strong donor-acceptor interaction between nitrate-anion and organic molecules are found. Using quantum-chemical calculations, X-ray analysis, X-ray phase analysis, UV- and IR-spectroscopy it was found a new ammonium nitrate phase state in its alloy with some organic additives. This state is stable in temperature range between -50 and +100 C.
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Magnetic interactions in frozen solutions of ironporphyrins
Autorzy:
Dziedzic-Kocurek, K.
Okła, D.
Stanek, J.
Tematy:
Fe-porphyrins
intermolecular interactions
magnetic relaxation
Mössbauer spectroscopy
Pokaż więcej
Wydawca:
Instytut Chemii i Techniki Jądrowej
Powiązania:
https://bibliotekanauki.pl/articles/147882.pdf  Link otwiera się w nowym oknie
Opis:
The powder samples of meso-tetraphenyloporphyrin iron(III) chloride and ferriprotoporphyrin IX chloride and their frozen in solutions N,N-dimethylformamide were studied by Mössbauer spectroscopy. The variation of the outer ligands of the porphyrin rings modifies their magnetic properties but the major influence on the magnetic relaxation process exerts the intermolecular magnetic interactions, which are eliminated in dilute solutions.
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Density Functional Theory Approach to Noncovalent Interactions via Interacting Monomer Densities
Autorzy:
Hapka, Michał
Szczęśniak, Małgorzata M.
Chałasiński, Grzegorz
Rajchel, Łukasz
Żuchowski, Piotr S.
Modrzejewski, Marcin
Wydawca:
Royal Society of Chemistry
Opis:
Łukasz Rajchel
A recently proposed ”DFT+dispersion” treatment (Rajchel et al., Phys. Rev. Lett., 2010, 104, 163001) is described in detail and illustrated by more examples. The formalism derives the dispersion-free density functional theory (DFT) interaction energy and combines it with the dis- persion energy from separate DFT calculations. It consists in the self-consistent polarization of DFT monomers restrained by the exclusion principle via the Pauli blockade technique. Within the monomers a complete exchange-correlation potential should be used, but between them only the ex- act exchange operates. The applications to wide range of molecular complexes from rare-gas dimers to H-bonds to π-electron interactions show good agreement with benchmark values.
Dostawca treści:
Repozytorium Centrum Otwartej Nauki
Artykuł
Tytuł:
Dispersion-free component of non-covalent interaction via mutual polarization of fragment densities
Autorzy:
Szczęśniak, Małgorzata M.
Chałasiński, Grzegorz
Modrzejewski, Marcin
Rajchel, Łukasz
Wydawca:
American Institute of Physics
Cytata wydawnicza:
doi:10.1063/1.4705282
Opis:
Łukasz Rajchel
Comprehensive tests within a diverse set of noncovalently bonded systems are carried out to assess the performance of the recently-developed dispersion-free approach in the framework of density functional theory [Ł. Rajchel, P. Żuchowski, M. Szczęśniak, and G. Chałasiński, Phys. Rev. Lett. 104, 163001 (2010)]10.1103/PhysRevLett.104.163001. A numerical algorithm which cures the convergence problems of the previous implementation is presented.
Dostawca treści:
Repozytorium Centrum Otwartej Nauki
Artykuł
Wyświetlanie 1-10 z 28

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