Search results for "Dynamic"
showing 10 items of 12329 documents
Comparison between simulated and observed LHC beam backgrounds in the ATLAS experiment at E beam =4 TeV
2018
Results of dedicated Monte Carlo simulations of beam-induced background (BIB) in the ATLAS experiment at the Large Hadron Collider (LHC) are presented and compared with data recorded in 2012. During normal physics operation this background arises mainly from scattering of the 4 TeV protons on residual gas in the beam pipe. Methods of reconstructing the BIB signals in the ATLAS detector, developed and implemented in the simulation chain based on the FLUKA Monte Carlo simulation package, are described. The interaction rates are determined from the residual gas pressure distribution in the LHC ring in order to set an absolute scale on the predicted rates of BIB so that they can be compared qua…
Stochastic model for a biological complex system: analysis of the bacterial growth in food products
2012
The Physics of Complex Systems has recently taken a more and more important role in the description of natural systems because of the interactions, both deterministic and noisy, between such systems and the environment. In particular the noise plays a relevant role in biological systems, whose dynamics is strongly influenced by environmental variables subject to random fluctuations. In this work a stochastic model is exploited to reproduce the growth of bacteria in food of animal origin. Specifically the dynamics of a bacterial species, Listeria monocytogenes, is analyzed in the presence of lactic acid bacteria (LAB) during the period of the fermentation of meat products. The model, based o…
Design of Reliable and Efficient Banki-Type Turbines
2020
A new shape for the external surface of the Crossflow turbine blades is proposed, which allows for the preservation of hydraulic efficiency in spite of a significant maximum blade thickness providing mechanic robustness and reliability. The final shape of the blades is assessed using an iterative solution for two uncoupled models: a 2D computational fluid dynamic (CFD) and a structural 3D finite element method (FEM) analysis of a single blade. Application of the proposed methodology to the design of a power recovery system (PRS) turbine, a new backpressure Crossflow-type inline turbine for pressure regulation, and energy production in a real Sicilian site follows.
Thermodynamics of binding between α- and β-cyclodextrins and some p-nitro-aniline derivatives: reconsidering the enthalpy–entropy compensation effect
2004
Abstract The thermodynamics of binding between native α- and β-cyclodextrin towards several p -nitro-aniline derivatives was examined, in order to gain further insights about the occurrence of different interaction modes for the two hosts. Valuable information was achieved regarding the ‘expanded hydrophobic sphere’ of α-cyclodextrin. Furthermore, very interesting and unexpected aspects of the behavior of β-cyclodextrin were enlightened, such as the crucial role played by hydrogen bond interactions. Experimental data were examined under the perspective of the ‘enthalpy–entropy compensation effect’, and some ideas about this topic are discussed.
The catalytic mechanism of glyceraldehyde 3-phosphate dehydrogenase from Trypanosoma cruzi elucidated via the QM/MM approach
2013
Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) has been identified as a key enzyme involved in glycolysis processes for energy production in the Trypanosoma cruzi parasite. This enzyme catalyses the oxidative phosphorylation of glyceraldehyde 3-phosphate (G3P) in the presence of inorganic phosphate (Pi) and nicotinamide adenosine dinucleotide (NAD+). The catalytic mechanism used by GAPDH has been intensively investigated. However, the individual roles of Pi and the C3 phosphate of G3P (Ps) sites, as well as some residues such as His194 in the catalytic mechanism, remain unclear. In this study, we have employed Molecular Dynamics (MD) simulations within hybrid quantum mechanical/molecular …
New Polylactic Acid Composites Reinforced with Artichoke Fibers
2015
In this work, artichoke fibers were used for the first time to prepare poly(lactic acid) (PLA)-based biocomposites. In particular, two PLA/artichoke composites with the same fiber loading (10% w/w) were prepared by the film-stacking method: the first one (UNID) reinforced with unidirectional long artichoke fibers, the second one (RANDOM) reinforced by randomly-oriented long artichoke fibers. Both composites were mechanically characterized in tensile mode by quasi-static and dynamic mechanical tests. The morphology of the fracture surfaces was analyzed through scanning electron microscopy (SEM). Moreover, a theoretical model, i.e., Hill's method, was used to fit the experimental Young's modu…
Influence of bacterial physiology on processing of selenite, biogenesis of nanomaterials and their thermodynamic stability
2019
We explored how Ochrobactrum sp. MPV1 can convert up to 2.5 mM selenite within 120 h, surviving the challenge posed by high oxyanion concentrations. The data show that thiol-based biotic chemical reaction(s) occur upon bacterial exposure to low selenite concentrations, whereas enzymatic systems account for oxyanion removal when 2 mM oxyanion is exceeded. The selenite bioprocessing produces selenium nanomaterials, whose size and morphology depend on the bacterial physiology. Selenium nanoparticles were always produced by MPV1 cells, featuring an average diameter ranging between 90 and 140 nm, which we conclude constitutes the thermodynamic stability range for these nanostructures. Alternativ…
Less Data Same Information for Event-Based Sensors: A Bioinspired Filtering and Data Reduction Algorithm
2018
Sensors provide data which need to be processed after acquisition to remove noise and extract relevant information. When the sensor is a network node and acquired data are to be transmitted to other nodes (e.g., through Ethernet), the amount of generated data from multiple nodes can overload the communication channel. The reduction of generated data implies the possibility of lower hardware requirements and less power consumption for the hardware devices. This work proposes a filtering algorithm (LDSI&mdash
Preorganization and reorganization as related factors in enzyme catalysis: the chorismate mutase case.
2003
In this paper a deeper insight into the chorismate-to prephenate-rearrangement, catalyzed by Bacillus subtilis chorismate mutase, is provided by means of a combination of statistical quantum mechanics/molecular mechanics simulation methods and hybrid potential energy surface exploration techniques. The main aim of this work is to present an estimation of the preorganization and reorganization terms of the enzyme catalytic rate enhancement. To analyze the first of these, we have studied different conformational equilibria of chorismate in aqueous solution and in the enzyme active site. Our conclusion is that chorismate mutase preferentially binds the reactive conformer of the substrate--that…
Seeking the Source of Catalytic Efficiency of Lindane Dehydrochlorinase, LinA.
2020
Herein we present the results of an in-depth simulation study of LinA and its two variants. In our analysis, we combined the exploration of protein conformational dynamics with and without bound substrates (hexachlorocyclohexane (HCH) isomers) performed using molecular dynamics simulation followed by the extraction of the most frequently visited conformations and their characteristics with a detailed description of the interactions taking place in the active site between the respective HCH molecule and the first shell residues by using symmetry-adapted perturbation theory (SAPT) calculations. A detailed investigation of the conformational space of LinA substates has been accompanied by desc…