Search results for " function"
showing 10 items of 9395 documents
To Assess the Validity of the Transfer Function Method: A Neural Model for the Optimal Choice of Conduction Transfer Functions
2010
This paper presents a new mathematical approach applied to the Conduction Transfer Functions (CTFs) of a multilayered wall to predict the reliability of building simula- tions based upon them. Such a procedure can be used to develop a decision support system that identifies the best condition to calculate the best CTFs set. This is a critical point at the core of ASHRAE calculation methodology founded on the Transfer Function Method (TFM). To evaluate the perfor- mance of different CTFs sets, the authors built a large amount of data, subsequently employed to train a Neural Network Classifier (NNC) able to predict the reliability of a simulation without performing it. For this purpose all th…
Pressure-induced chemical decomposition of copper orthovanadate (α-Cu3V2O8)
2021
The high pressure stability of α-Cu3V2O8 has been investigated via complementary high pressure synchrotron X-ray diffraction experiments and theoretical density functional theory calculations. The results of both experiment and theory are in close agreement. The main result of this work is that α-Cu3V2O8 undergoes a pressure-induced chemical decomposition into CuO and V2O5 at a modest pressure of ∼1.35 GPa according to the experimental observations, and at ∼2.45 GPa according to the calculations. The decomposition is investigated with enthalpy calculations and one of the main driving factors is the stability of the octhedral oxygen-coordination of the metal atoms in the decompositon product…
Characterization of theTiSiO4structure and its pressure-induced phase transformations: Density functional theory study
2009
Theoretical investigations concerning the possible titanium silicate polymorphs have been performed using density functional theory at B3LYP level. Total-energy calculations and geometry optimizations have been carried out for all phases involved. The following sequence of pressure-driven structural transitions has been found: ${\text{CrVO}}_{4}$-type, $Cmcm$ (in parenthesis the transition pressure), $\ensuremath{\rightarrow}$ zircon-type, $I{4}_{1}/amd$ (0.8 GPa), $\ensuremath{\rightarrow}$ scheelite-type, $I{4}_{1}/a$ (3.8 GPa). At higher pressure the last phase is found to be stable at least up to 25 GPa. The equation of state of the different polymorphs is also reported. We found that t…
The validity of the “liminf” formula and a characterization of Asplund spaces
2014
Abstract We show that for a given bornology β on a Banach space X the following “ lim inf ” formula lim inf x ′ ⟶ C x T β ( C ; x ′ ) ⊂ T c ( C ; x ) holds true for every closed set C ⊂ X and any x ∈ C , provided that the space X × X is ∂ β -trusted. Here T β ( C ; x ) and T c ( C ; x ) denote the β-tangent cone and the Clarke tangent cone to C at x. The trustworthiness includes spaces with an equivalent β-differentiable norm or more generally with a Lipschitz β-differentiable bump function. As a consequence, we show that for the Frechet bornology, this “ lim inf ” formula characterizes in fact the Asplund property of X. We use our results to obtain new characterizations of T β -pseudoconve…
Theoretical study of the low‐lying states of trans‐1,3‐butadiene
1992
We present extensive ab initio calculations on the low‐lying electronic states of trans‐1,3‐butadiene within the multireference configuration interaction (MRCI) framework by selecting the configurations with a perturbative criterion. The X 1Ag ground state and 1 3Bu, 1 3Ag, 2 1Ag, and 1 1Bu valence excited states have been calculated at a fixed geometry. The results obtained are in good agreement with previous experimental and calculated values, and could help to understand polyene spectroscopy, photochemistry, and photophysics. The advantages of a MRCI method where the most important contributions to the total MRCI wave function, perturbatively selected, are treated variationally, and the …
A Geometric Algorithm for Ray/Bézier Surfaces Intersection Using Quasi-Interpolating Control Net
2008
In this paper, we present a new geometric algorithm to compute the intersection between a ray and a rectangular Bezier patch. The novelty of our approach resides in the use of bounds of the difference between a Bezier patch and its quasi-interpolating control net. The quasi-interpolating polygon of a Bezier surface of arbitrary degree approximates the limit surface within a precision that is function of the second order difference of the control points, which allows for very simple projections and 2D intersection tests to determine sub-patches containing a potential intersection. Our algorithm is simple, because it only determines a 2D parametric interval containing the solution, and effici…
Structural and functional changes in the gut microbiota associated to Clostridium difficile infection
2014
Antibiotic therapy is a causative agent of severe disturbances in microbial communities. In healthy individuals, the gut microbiota prevents infection by harmful microorganisms through direct inhibition (releasing antimicrobial compounds), competition, or stimulation of the host’s immune defenses. However, widespread antibiotic use has resulted in short- and long-term shifts in the gut microbiota structure, leading to a loss in colonization resistance in some cases. Consequently, some patients develop Clostridium difficile infection (CDI) after taking an antibiotic (AB) and, at present, this opportunistic pathogen is one of the main causes of antibiotic-associated diarrhea in hospitalized p…
MILES extended: Stellar population synthesis models from the optical to the infrared
2016
We present the first single-burst stellar population models which covers the optical and the infrared wavelength range between 3500 and 50000 Angstrom and which are exclusively based on empirical stellar spectra. To obtain these joint models, we combined the extended MILES models in the optical with our new infrared models that are based on the IRTF (Infrared Telescope Facility) library. The latter are available only for a limited range in terms of both age and metallicity. Our combined single-burst stellar population models were calculated for ages larger than 1 Gyr, for metallicities between [Fe/H] = -0.40 and 0.26, for initial mass functions of various types and slopes, and on the basis …
Molecular Basis of the Chemiluminescence Mechanism of Luminol
2019
Light emission from luminol is probably one of the most popular chemiluminescence reactions due to its use in forensic science, and has recently displayed promising applications for the treatment of cancer in deep tissues. The mechanism is, however, very complex and distinct possibilities have been proposed. By efficiently combining DFT and CASPT2 methodologies, the chemiluminescence mechanism has been studied in three steps: 1)luminol oxygenation to generate the chemiluminophore, 2)a chemiexcitation step, and 3)generation of the light emitter. The findings demonstrate that the luminol double-deprotonated dianion activates molecular oxygen, diazaquinone is not formed, and the chemiluminopho…
LFA-1 Contributes to Signal I of T-Cell Activation and to the Production of Th1 Cytokines
2010
The beta(2) integrins are important for both transendothelial migration of leukocytes and T-cell activation during antigen presentation. In T cells, triggering of leukocyte functional antigen-1 (LFA-1) is required for full activation and T-helper (Th)1/Th2 differentiation. We used CD18-deficient (CD18(-/-)) mice to examine the role of LFA-1 in the activation of T cells. Compared with wild-type controls, CD18(-/-) T cells proliferated normally when stimulated with antibodies against CD3 and CD28, but secreted significantly less IFN-gamma and IL-2 than their wild-type counterparts. However, when T cells were stimulated with dendritic cells (DCs) that provide additional LFA-1 ligation, the pro…