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Institute of Physics and Applied Computer Science
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Catalog Publications
Year 2013
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Study of some micro-structural phenomena in granular shear zones
PublicationW artykule pokazano wyniki dyskretne zachowania się ziaren materiałów granulowanych w strefie ścinania uzyskane metodą DEM. Wyniki porównano z wynikami MES na bazie mikropolarnego hipoplastycznego prawa konstytutywnego. Szczególną uwagę zwrócono w obliczeniach na zjawiska mikrostrukturalne w strefie ścinania takie jak: wiry, łańcuchy sił, lokalne zmiany porowatości.
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Systems, environments, and soliton rate equations: A non-Kolmogorovian framework for population dynamics
PublicationSoliton rate equations are based on non-Kolmogorovian models of probability and naturally include autocatalytic processes. The formalism is not widely known but has great unexplored potential for applications to systems interacting with environments. Beginning with links of contextuality to non- Kolmogorovity we introduce the general formalism of soliton rate equations and work out explicit examples of subsystems interacting with...
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The 41Σ+ electronic state of LiCs molecule
PublicationThe 41Σ+ state of LiCs molecule is observed experimentally for the first time. The inverted perturbation approach (IPA) method is used to derive the potential energy curve of the state from the measured spectra. The experiment is accompanied by theoretical calculations of adiabatic potentials for excited states in LiCs including 41Σ+, performed with the MOLPRO program package. The irregular shape of the 41Σ+ state potential predicted...
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Theoretical study of highly-excited states of KRb molecule
PublicationSemi-empirical adiabatic potential energy curves of highly excited states of the KRb molecule are calculated as a function of the internuclear distance R over a wide range from 3 to 150 a0. The diatomic molecule is treated as an effective two-electron system by using the large core pseudopotentials and core polarization potentials. All calculations are performed by using the nonrelativistic CASSCF/MRCI method with accurate basis...
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Theoretical study of the photoelectron spectrum of ethyl formate: Ab initio and density functional theory investigation
PublicationThe first ionization energy and associated photoelectron spectrum of ethyl formate are investigated with quantum chemistry calculations. The geometries, harmonic vibrational frequencies and first ionization energy are computed at the Hartree-Fock (HF) and at the second order Moller-Plesset perturbation theory (MP2). Moreover, accurate ionization energies are obtained with the Coupled-Cluster theory including singles and doubles...
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Thermal Self-Action Effects of Acoustic Beam in a Gas with Reversible or Irreversible Chemical Reaction
PublicationThermal self-action of acoustic beam in a gas where an exothermic chemical reaction takes place, is studied. This kind of thermal self-action differs from that in a newtonian fluid. In dependence on the type of a chemical reaction, reversible or not, heating or cooling of a medium occurs. A beam in the case of the irreversible reaction may be unusually self-focusing. The self-action effects relating to wave beams containing shock...
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Transition dipole moments of the lithium dimer
PublicationIn addition to knowledge of interatomic adiabatic potential energy curves of diatomic systems, it is essential to know electronic transition dipole moments. They are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping. Here, we present electronic transition dipole moments calculated for 74 allowed transitions between 26 states of Li2 [P. Jasik, J.E. Sienkiewicz, Chem. Phys. 323 (2006)...
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Vibrational Sum-Frequency Generation Activity of a 2,4-Dinitrophenyl Phospholipid Hybrid Bilayer: Retrieving Orientational Parameters from a DFT Analysis of Experimental Data
PublicationThe vibrational nonlinear activity of films of 2,4-dinitrophenyl phospholipid (DNP) at the solid interface is measured by sum-frequency generation spectroscopy (SFG). Hybrid bilayers are formed by a LangmuirSchaefer approach in which the lipid layer is physisorbed on top of a self-assembled monolayer of dodecanethiol on Pt with the polar heads pointing out from the surface. The SFG response is investigated in two vibrational frequency...
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π-Conjugated Donor-acceptor Polyelectrolytes: Toward Artificial Photosynthesis
PublicationGreat advances have been made in the development of conjugated polyelectrolytes (CPEs), which provide tunable properties including water solubility and processability, main-chain exciton and charge transport, variable energy light absorption and fluorescence, non-covalent interactions, and formation of tertiary structures via self-assembly.[1] These characteristics allow CPEs to be considered for use in various optoelectronic applications,...
Year 2012
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A non-adiabatic wavepacket dynamical study of the low energy chargetransfer process in the S3+ + H collision
PublicationThe collisional system S3+ + H?S2+ + H+ has been studied using a time-dependent wavepacket methodologyin two-dimensions. Using available potential energy surfaces and coupling matrix elementsobtained from multireference ab initio calculations, five non-adiabatically coupled electronic states of1P symmetry have been included in the dynamical simulations. The collision has been studied in thelow energy regime of 1-10 eV. The wavepacket...
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A Novel Ru(II) Polypyridine Black Dye Investigated by Resonance Raman Spectroscopy and TDDFT Calculations
PublicationThe optical properties of a new(bipyridine)2Ru(4H-imidazole) complex presenting a remarkablebroad absorption in the visible range are investigated. Thestrong overlap of the absorption with the solar radiationspectrum renders the studied complex promising as a blackabsorber and hence as a starting structure for applications inthe field of dye-sensitized solar cells. The correlations betweenstructural and electronic features for...
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Acoustic heating produced in resonators filled by a newtonian fluid
PublicationAcoustic heating in resonators is studied. The governing equation of acoustic heating is derived by means of the special linear combination of conservation equations in differential form, allowing the reduction of all acoustic terms in the linear part of the final equation, but preserving terms belonging to the thermal mode responsible for heating. This equation is instantaneous and includes nonlinear acoustic terms that form a...
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Acoustic heating produced in the boundary layer
Publication: Instantaneous acoustic heating of a viscous fluid flow in a boundary layer is the subject of investigation. The governing equation of acoustic heating is derived by means of a special linear combination of conservation equations in the differential form, which reduces all acoustic terms in the linear part of the final equation but preserves terms belonging to the thermal mode. The procedure of decomposition is valid in a weakly...
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Alternative approach to the solution of the momentum-space Schrödinger equation for bound states of the N-dimensional Coulomb problem
PublicationW pracy rozważono zagadnienie Schrödingera-Coulomba w R^N, N>=2, w reprezentacji pędowej. Radialne równanie całkowe występujące w stowarzyszonym zagadnieniu sturmowskim rozwiązano, stosując podane przez Ossiciniego symetryczne rozwinięcie typu Poissona funkcji Legendre'a drugiego rodzaju w szereg iloczynów wielomianów Gegenbauera. Następnie wykorzystano relację pomiędzy rozwiązaniami zagadnienia sturmowskiego oraz zagadnienia własnego...
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Analysis and characterization of coordination compounds by resonance Raman spectroscopy
PublicationResonance Raman spectroscopy has become a powerful tool to study excited-state geometries, excited-state charge distributions and photoinduced reaction dynamics in coordination compounds. Due to their rich photophysical properties coordination compounds are utilized for a variety of applications ranging from DNA sensing to photocatalysis. This review features recent applications of various resonance Raman scattering techniques...
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Analytical progress on symmetric geometric discord: Measurement-based upper bounds
PublicationQuantum correlations may be measured by means of the distance of the state to the subclass ofstates having well defined classical properties. In particular, a geometric measure of asymmetricdiscord [Daki´c et al., Phys. Rev. Lett. 105, 190502 (2010)] was recently defined as the Hilbert-Schmidt distance of a given two-qubit state to the closest classical-quantum (CQ) correlated state.We analyze a geometric measure of symmetric...
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Convergence to equilibrium under a random Hamiltonian
PublicationWe analyze equilibration times of subsystems of a larger system under a random total Hamiltonian, in which the basis of the Hamiltonian is drawn from the Haar measure. We obtain that the time of equilibration is of the order of the inverse of the arithmetic average of the Bohr frequencies. To compute the average over a random basis, we compute the inverse of a matrix of overlaps of operators which permute four systems. We first...
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Cross section calculations for electron impact ionization and elastic scattering from cisplatin
PublicationCałkowity przekrój czynny na jednokrotną jonizację cisplatyny (H6N2Cl2Pt) w zderzeniach z elektronami został obliczony przy wykorzystaniu modelu BEB (binary-encounter-Bethe) dla energii zderzenia od progu na jonizację do 5 keV. W celu uzyskania danych niezbędnych w modelu BEB, geometryczna i elektronowa struktura cisplatyny została przebadana metodami chemii kwantowej. Obliczono również przekrój czynny na sprężyste rozproszenie...
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Cross sections for electron collision with five-membered ring heterocycles
PublicationCałkowity absolutny przekrój czynny (TCS) na rozpraszanie elektronów na cząsteczce izoksazolu (CH)3NO, został zmierzony przy wykorzystaniu liniowej techniki transmisyjnej dla energii zderzenia od 1 do 400 eV. Zależność energetyczna funkcji TCS jest typowa dla cząsteczek silnie polarnych; w całym zakresie badanych energii wartość TCS maleje wraz ze wzrostem energii zderzenia. Zaobserwowano wąskie struktury rezonansowe w okolicy...
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Cross sections for ionization and ionic fragmentation of pyrimidine molecules by electron collisions
PublicationThe electron impact mass spectroscopy and the total ion collection measurements were used to investigate the ionization and ionic fragmentation of the pyrimidine, C4H4N2, molecules in the gasphase. The cation mass spectra were measured in the 10−85 amu range and the observed mass peaks assigned to corresponding ionic fragments. The most abundant cation in the mass spectra is the parent cation, C4H4N+2, at 80 amu. The appearance...
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Directed percolation effects emerging from superadditivity of quantum networks
PublicationEntanglement-induced nonadditivity of classical communication capacity in networks consisting of quantum channels is considered. Communication lattices consisting of butterfly-type entanglement-breaking channels augmented, with some probability, by identity channels are analyzed. The capacity superadditivity in the network is manifested in directed correlated bond percolation which we consider in two flavors: simply directed and...
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Dirichlet-to-Neumann and Neumann-to-Dirichlet methods for eigenvalues and eigenfunctions of the Laplace operator
PublicationPrzedstawiono dwie metody służące do znajdowania wartości własnych i funkcji własnych równania Helmholtza w ograniczonej dziedzinie. Punktem wyjścia była konstrukcja zasad wariacyjnych uwzględniających możliwość stosowania nieciągłych funkcji próbnych (lub funkcji próbnych o nieciągłych pochodnych normalnych). Następny etap to wykorzystanie powierzchniowych operatorów całkowych typu DtN i NtD. Efektywność metod przetestowano na...
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Effect of grain roughness on strength, volume changes, elastic and dissipated energies during quasi-static homogeneous triaxial compression using DEM
PublicationArtykuł omawia wpływ szorstkości ziaren na wytrzymałość, zmiany objętościowe, sprężyste i dysypywane energie podczas jednorodnego quasi-statycznego trójosiowego ściskania. Obliczenia wykonano stosując metodę elementów dyskretnych. W obliczeniach zastosowano różne szorstkości ziaren.
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Effect of grain roughness on strength, volume changes, elastic and dissipated energies during quasi-static triaxial and biaxial compression using DEM
PublicationArtykuł omawia wpływ szorstkości ziaren na wytrzymałość, zmiany objętościowe, sprężyste i dysypywane energie podczas jednorodnego quasi-statycznego trójosiowego i dwuosiowego ściskania. Obliczenia wykonano stosując metodę elementów dyskretnych. W obliczeniach zastosowano różne szorstkości ziaren. Zbadano różne zjawiska na poziomie ziarna w strefie ścinania.
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Eksperymentalne i numeryczne badania autonomicznej instalacji kolektorów słonecznych
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Elastic electron scattering and vibrational excitation of isoxazole molecules in the energy range from 2 to 20 eV
PublicationDifferential cross sections for elastic electron scattering and the excitation of the C-H vibrational modes of isoxazole molecules were measured in the energy range from 2 to 20 eV and over the scattering angle range from 10◦ to 180◦. The cross sections at the scattering angles of and above 90◦ were accessible with the use of a magnetic angle changer. The differential cross sections were integrated to yield integral and momentum...
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Electric and magnetic dipole shielding constans for the ground state of the relativistic hydrogen-like atom: Application of the Sturmian expansion of the generalized Dirac-Coulomb Green function
PublicationStosując rozwinięcie sturmowskie funkcji Greena-Diraca-Coulomba, znaleziono wyrażenie analityczne dla stałych ekranowania elektrycznego i magnetycznego relatywistycznego atomu wodoropodobnego w stanie podstawowym.
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Generation of the vorticity mode by sound in a vibrationally relaxing gas
PublicationW badaniu została przedstawiona procedura wyprowadzenia nowego równania dla modu wirowego generowanego przez ultradźwięki w gazach z pobudzonymi stopniami swobody. Pokazano, że w pewnych warunkach kierunek linii prądu dla modu wirowego jest przeciwny w porównaniu do płynów ze standardowym tłumieniem. Teoria została zilustrowana na przykładzie generowania modu wirowego przez okresową wiązkę akustyczną ze słabą dyfrakcją poprzeczną.
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Good practices in requirements, project and risk managment in educational IT projects
PublicationOne can find many learning aids and simulations of physical phenomena on the market - provided as a standalone application or as part of an educational package. However, only a few of them allow for the building of interactive experiments: experiments similar to those that should be conducted in physics laboratories at schools. Gdańsk University of Technology decided to fill this market niche by designing and constructing a set...
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Magnetic field-induced electric quadrupole moment in the ground state of the relativistic hydrogen-like atom: Application of the Sturmian expansion of the generalized Dirac-Coulomb Green function
PublicationStosując rozwinięcie sturmowskie funkcji Greena-Diraca-Coulomba, znaleziono wyrażenie analityczne dla elektrycznego momentu kwadrupolowego, indukowanego przez zewnętrzne pole magnetyczne w relatywistycznym atomie wodoropodobnym w stanie podstawowym. Wykazano, że jest to efekt czysto relatywistyczny.
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Nongeminate recombination in organic bulk heterojunction solar cells: Contribution of exciton–polaron interaction
PublicationA new model to explain nongeminate recombination in organic bulk heterojunction solar cells is presented. We suggest that the annihilation of excitons on charge carriers at the interface between donor and acceptor phases competes with the bimolecular recombination of Coulombically bound electron–hole pairs. The exciton–polaron interaction gives visible contribution to the reduction of Langevin recombination. An analytical formula,...
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Nonlinear increase in bubbles radii caused by sound in a bubbly liquid
PublicationThe nonlinear interaction of acoustic and entropy modes in a bubbly liquid is considered. The reasons for interaction are both nonlinearity and dispersion. In the field of intense sound, a decrease in the mixture density is predicted. That corresponds to the well-established growth of bubbles volumes due to rectified diffusion. The nonlinear interaction of modes as a reason for a bubble to grow due to sound, is discovered. The...
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Nonlinear Influence of Sound on the Vibrational Energy of Molecules in a Relaxing Gas
PublicationDynamics of a weakly nonlinear and weakly dispersive flow of a gas where molecular vibrational relaxation takes place is studied. Variations in the vibrational energy in the field of intense sound is considered. These variations are caused by a nonlinear transfer of the acoustic energy into energy of vibrational degrees of freedom in a relaxing gas. The final dynamic equation which describes this is instantaneous, it includes a...
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Numerical simulations of sand behavior using DEM with 2 different descriptions of grain roughness
PublicationW rozdziale przedstawiono wyniki dyskretnych symulacji jednorodnego trójosiowego ściskania piasku przy zastosowaniu metody elementów dyskretnych. Obliczenia wykonano stosując 2 różne opisy szorstkości ziaren: kule z uwzględnieniem momentów kontaktu oraz grona kul. Obliczono energię sprężystą i dysypację plastyczną. Wyniki symulacji numerycznych porównano z wynikami doświadczalnymi.
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On parameter derivatives of the associated Legendre function of the first kind (with applications to the construction of the associated Legendre function of the second kind of integer degree and order)
PublicationZnaleziono cztery nowe wyrażenia dla pochodnej stowarzyszonej funkcji Legendre'a pierwszego rodzaju względem jej stopnia w przypadku, gdy rząd i stopień są liczbami naturalnymi. Wyniki wykorzystano do podania nowych wyrażeń dla stowarzyszonych funkcji Legendre'a drugiego rodzaju z naturalnymi rzędem i stopniem.
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Organic photovoltaics - chosen aspects
PublicationThere are many types of organic and organic/inorganic (hybrid) photovoltaic devices that possess many beneficial properties over inorganic solar cells. That makes the former suitable for a broad range of applications and hence so much attention is paid to their development. In spite of intensive research carried on this field of science and technology there are still many crucial problems that need to be solved. Extensive knowledge...
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Quantum privacy witness
PublicationWhile it is usually known that the mean value of a single observable is enough to detect entanglement or its distillability, the counterpart of such an approach in the case of quantum privacy has been missing. Here we develop the concept of a privacy witness, i.e., a single observable that may detect the presence of the secure key even in the case of bound entanglement. Then we develop the notion of secret-key estimation based...
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Quantum-correlation breaking channels, broadcasting scenarios, and finite Markov chains
PublicationOne of the classical results concerning quantum channels is the characterization of entanglementbreakingchannels [M. Horodecki et al., Rev. Math. Phys 15, 629 (2003)]. We address the questionwhether there exists a similar characterization on the level of quantum correlations which may gobeyond entanglement. The answer is fully affirmative in the case of breaking quantum correlationsdown to the, so called, QC (Quantum-Classical)...
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Refined theoretical study of radiative association: Cross sections and rate constants for the formation of SiN
PublicationRadiative association of silicon mononitride (SiN) in its two lowest molecular electronic states is studied through quantum and classical dynamics. Special attention is paid to the behavior of the cross section at high collision energies. A modified expression for the semiclassical cross section is presented which excludes transitions to continuum states. This gives improved agreement with quantum mechanical perturbation theory...
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Sano-Tachiya-Noolandi-Hong versus Onsager modelling of charge photogeneration in organic solids
PublicationW pracy obliczono numerycznie charakterystyki polowe wydajności fotogeneracji nośników ładunku na gruncie różnych wesrsji modeli Onsagera i Noolandiego-Honga. Wyznaczone krzywe teoretyczne porównano z wynikami doświadczalnymi uzyskanymi metodą elektromodulacji (foto)luminescencji (EML) dla próżniowo naparowanych warstw organicznych kompleksów Alq3 i Ir(ppy)3.
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Scattering of electrons from 1-butene, H2C=CHCH2CH3, and 2-methylpropene,H2C=C(CH3)2, molecules
PublicationZmierzono, wykorzystując liniową technikę transmisyjną, całkowite absolutne przekroje czynne (TCS) na rozpraszanie elektronów na cząsteczce 1-butenu (H2C=CHCH2CH3) oraz 2-metylpropene (H2C=C(CH3)2) w zakresie energii padających elektronów, od 1 do 400 eV oraz od 1 do 350 eV. Kształt przekroju czynnego dla obu badanych izomerów butenu jest podobny. Dwie struktury w uzyskanych krzywych TCS, są wyraźnie widoczne: mały pik w okolicy...
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Schemes of transmission of classical information via quantum channels with many senders: Discrete- and continuous-variable cases
PublicationSuperadditivity effects in the classical capacity of discrete multiaccess channels and continuous variable (CV) Gaussian MACs are analyzed. Several examples of the manifestation of superadditivity in the discrete case are provided, including, in particular, a channel which is fully symmetric with respect to all senders. Furthermore, we consider a class of channels for which input entanglement across more than two copies of the...
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Some integrals and series involving the Gegenbauer polynomials and the Legendre functions on the cut (-1,1)
PublicationZaprezentowano metode obliczenia dwóch całek oznaczonych zawierających wielomiany Gegenbauera. Wynik wykorzystano do znalezienia sum czterech szeregów o wyrazach zawierających wielomiany Gegenbauera oraz funkcje Legendre'a (pierwszego lub drugiego rodzaju) na odcinku (-1,1).
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Standing Acoustic Waves and Relative Nonlinear Phenomena in a Vibrationally Relaxing Gas-Filled Resonator
PublicationStanding acoustic waves in one-dimensional resonator filled with vibrationally relaxing gas, are studied. Two regimes of excitation of molecular vibrational degrees of freedom are considered, equilibrium and nonequilibrium. The acoustic energy enlarges with time in the non-equilibrium regime and decreases otherwise before formation of discontinuity. After that, it decreases due to nonlinear absorption and tends to zero in equilibrium...
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Structural Control of Photoinduced Dynamics in 4H-Imidazole- Ruthenium Dyes
PublicationThe photoinduced dynamics of a series ofterpyridine 4H-imidazole-ruthenium complexes, which constitutea new family of panchromatic dyes, is investigated. Thedynamics involves two excited states localized within the 4Himidazolesphere. Upon MLCT excitation, an excited state ispopulated, which is localized on the central part of the 4Himidazoleligand caused by its nonplanar conformation. Thepopulation of the second excited state is...
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Theoretical Design of the Molecular Structure of Bent-Core Mesogens with Large Second-Order Nonlinear Optical Properties
PublicationABSTRACT: The first hyperpolarizability of two series of moleculeswith bent-shaped structures has been calculated at the ab initio level.The two series consist of carboxyl derivatives for which somemolecules are known to exhibit banana phases and of their sulfinatehomologues that have not been synthesized yet. The final purpose isto reveal the relevance or not in synthesizing these latter molecules.The strategy is based on reporting...
Year 2011
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A comparison of geometric analogues of holographic reduced representations, original holographic reduced representations and binary spatter codes
PublicationGeometric Analogues of Holographic Reduced Representations (GA HRR) employ role-filler binding based on geometric products. Atomic objects are real-valued vectors in n-dimensional Euclidean space and complex statements belong to a hierarchy of multivectors. The paper reports a battery of tests aimed at comparison of GA HRR with Holographic Reduced Representation (HRR) and Binary Spatter Codes (BSC). Firstly, we perform a test of...
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Acoustic heating produced in the thermoviscous flow of a bingham plastic
PublicationThis study is devoted to the instantaneous acoustic heating of a Bingham plastic. The model of the Bingham plastic's viscous stress tensor includes the yield stress along with the shear viscosity, which differentiates a Bingham plastic from a viscous Newtonian fluid. A special linear combination of the conservation equations in differential form makes it possible to reduce all acoustic terms in the linear part of of the final equation...
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Acoustic heating produced in the thermoviscous flow of a Bingham plastic
PublicationThis study is devoted to the instantaneous acoustic heating of a Bingham plastic. The model of the Bingham plastic's viscous stress tensor includes the yield stress along with the shear viscosity, which differentiates a Bingham plastic from a viscous Newtonian fluid. A special linear combination of the conservation equations in differential form makes it possible to reduce all acoustic terms in the linear part of of the final equation...
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Acoustic Heating Produced in the Thermoviscous Flow of a Shear-Thinning Fluid
PublicationThis study is devoted to the instantaneous acoustic heating of a shear-thinningfluid. Apparent viscosity of a shear-thinning fluid depends on the shear rate. Thatfeature distinguishes it from a viscous Newtonian fluid. The special linear combi-nation of conservation equations in the differential form makes it possible to derivedynamic equations governing both the sound and non-wave entropy mode inducedin the field of sound. These...