Search results for "Calculation"
showing 10 items of 594 documents
On the interaction of doxorubicin with polynucleotides
2014
The interaction of doxorubicin (DX) with model polynucleotides poly(dG-dC)·poly(dG-dC) (polyGC), poly(dA-dT)·poly(dA-dT) (poly-AT), and calf thymus DNA has been studied by several spectroscopic techniques in phosphate buffer aqueous solutions. UV−vis, circular dichroism, and fluorescence spectroscopic data confirm that intercalation is the prevailing mode of interaction, and also reveal that the interaction with AT-rich regions leads to the transfer of excitation energy to DX not previously documented in the literature. Moreover, the DX affinity for AT sites has been found to be on the same order of magnitude as that reported for GC sites.
Optimal Operating Point Calculation for Medium Voltage Distribution Systems
2007
The paper deals with the calculation of the optimal working point of a distribution system, equipped with several distributed generators, able to operate also autonomously, i.e. disconnected from the main grid. When connected to the main grid, it appears in general convenient to assign the slack bus role to the bus that represents such a connection. The problem becomes more complex when maximum power transfer constraints through the connection must be taken into account. The adequate slack bus treatment is even more important when the optimal operating condition must refer to the condition subsequent to an intentional or unintentional disconnection from the main grid. The paper presents an …
Two-Step Solution-Processed Two-Component Bilayer Phthalocyaninato Copper-Based Heterojunctions with Interesting Ambipolar Organic Transiting and Eth…
2016
International audience; The two-component phthalocyaninato copper-based heterojunctions fabricated from n-type CuPc(COOC8H17)(8) and p-type CuPc(OC8H17)(8) by a facile two-step solution-processing quasi-Langmuir-Shafer method with both n/p- and p/n-bilayer structures are revealed to exhibit typical ambipolar air-stable organic thin-film transistor (OTFT) performance. The p/n-bilayer devices constructed by depositing CuPc(COOC8H17)(8) film on CuPc(OC8H17)(8) sub-layer show superior OTFT performance with hole and electron mobility of 0.11 and 0.02 cm(2) V-1 s(-1), respectively, over the ones with n/p-bilayer heterojunction structure with the hole and electron mobility of 0.03 and 0.016 cm(2) …
Linear and nonlinear optical properties of a series of Ni-dithiolene derivatives
2009
Some linear and nonlinear optical (NLO) properties of Ni(SCH)4 and several of its derivatives have been computed by employing a series of basis sets and a hierarchy of methods (e.g., HF, DFT, coupled cluster, and multiconfigurational techniques). The electronic structure of Ni(SCH)4 has been also analyzed by using CASSCF/CASPT2, ab initio valence bond, and DFT methods. In particular we discuss how the diradicaloid character (DC) of Ni(SCH)4 significantly affects its NLO properties. The quasidegeneracy of the two lowest-energy singlet states 1 mathg and 1 math1u, the clear DC nature of the former, and the very large number of low-lying states enhance the NLO properties values. These particul…
Spin State and Ligand Dissociation in [CpCoL2] Complexes (L = PH3, H2C=CH2): A Computational Study
1999
International audience; The relative energies of [CpCoL] compounds (L = PH3, H2C=CH2) were calculated at the DFT/B3LYP level of theory. The triplet spin state was found to be favored over the singlet by between 33.0 and 21.0 kcal mol−1 for both fixed and optimized geometries. The basis set size was found to be important for the energy calculations, particularly when the energetics of ligand dissociation was examined. The role of the triplet spin state in facilitating the ligand dissociation process is discussed.
Uncovering the metastable γ-Ag2WO4 phase: a joint experimental and theoretical study
2017
The synthesis of metastable solid phases is a pivotal starting point for innovative materials research. Here, we report the synthesis by means of a precipitation method of the metastable cubic γ-Ag2WO4 phase under ambient conditions. Different experimental techniques such as X-ray diffraction (XRD) with Rietveld refinement, field emission scanning electron microscopy (FE-SEM), micro-Raman/ultraviolet-visible (UV-vis) diffuse reflectance, photoluminescence spectroscopies, and differential scanning calorimetry (DSC) were employed. To complement the experimental data, the geometry, morphology, vibrational and electronic structure of γ-Ag2WO4 were characterized and evaluated using first-princip…
Fatigue life under non-Gaussian random loading from various models
2004
Fatigue test results on the 10HNAP steel under constant amplitude and random loading with non-Gaussian probability distribution function, zero mean value and wide-band frequency spectrum have been used to compare the life time estimation of the models proposed by Bannantine, Fatemi–Socie, Socie, Wang–Brown, Morel and Łagoda–Macha. Except the Morel proposal which accumulates damage step by step with a proper ethodology, all the other models use a cycle counting method. The rainflow algorithm is used to extract cycles from random histories of damage parameters in time domain. In the last model, where a strain energy density parameter is employed, additionally spectral method is evaluated for …
Optimization of the contact surface shape of a shrinkage fit
1998
Amongst many processes existing today for the assembly of two cylindrical parts, the shrinkage fit is commonly used. However, in the calculation methods, the contact surfaces are assumed to be perfect. Therefore, in order to apply these, the standards necessitate very small geometrical tolerances. The objective of the present paper is to show that it is possible to take into account form defects by closely conformed contact modelling and to have a good representation of reality: form defects always exist to an increasing extent and are inherent in all kinds of manufacturing processes. Finally, it is shown that the presence of defects can be beneficial, allowing optimization from both a mech…
Backcalculation of airport pavement moduli and thickness using the Lévy Ant Colony Optimization Algorithm
2016
Interpretation of NDTdata is crucial in any Airport Pavement Management System (APMS), in order to implement strategies to maintain airport pavementssince they allow to estimate their remaining life and related maintenance needs and activities. In this paper, the AntColony Optimization algorithmwasused for backcalculation of pavement moduli from surface deflection data. The algorithm’s performances are illustrated and improvement in prediction quality is demonstrated both in terms of goodness of fitness and computational effort. Moreover, it is proved that the proposed algorithm is also able to predict layer thicknesses, taking into account their variation too.
Trace element fractionation through halite crystallisation: Geochemical mechanisms and environmental implications
2019
Halite is an important mineral for industry, agriculture and food production. It crystallises after water evaporation, while the progressive growth of dissolved metal ions in brines is occurring. Then, halite exploitation may provide the delivery of metal ions in the environment and the mechanism of this trace element accumulation should be studied. In this work we investigate the distribution of lanthanides and Y (hereafter named Rare Earth Elements, REE), Zr and Hf between crystallising halite and brines in the Dead Sea as geochemical tools for recognising the mechanism of metal ion removal from brines and accumulation in halite. Halite forms cubic crystals where octahedral planes sometim…