Search results for "Computation"
showing 10 items of 7362 documents
Design of carborane molecular architectures via electronic structure computations
2009
10 pags, 9 figs
Structural, energetic and kinetic database of catalytic reactions: Benzyl alcohol to benzaldehyde oxidation on MnOx clusters
2021
Abstract Data here reported are connected with the research article “Benzyl Alcohol to Benzaldehyde Oxidation on MnO x Clusters: Unraveling Atomistic Features” Gueci et al. [1] . This work described and discussed structural and energetic results, calculated by Density Functional Theory (DFT). In order to get kinetic information, DFT results were refined by an original approach, which will be shortly described in the following article. The crossed analysis of experimental and computational energetic and kinetic data allowed to (i) reconstruct the complicated lattice that connects the primary and secondary mechanisms of the reaction and (ii) identify alternative process pathways capable of by…
Membrane distillation heat transfer enhancement by CFD analysis of internal module geometry
2011
Module geometry optimisation can be a crucial matter in all separation processes using selective or hydrophobic membranes, e.g. reverse osmosis (RO) and membrane distillation (MD). In fact the choice of suitable channel shape and size can dramatically affect the performance of the process. With reference to the membrane distillation process, temperature polarization phenomena and pres¬sure drops along the channels largely affect the process efficiency (i.e. the efficient use of temperature driving force for the passage of vapour through the membrane) as well as pressure distribution, module mechanical resistance and pumping costs. Several works have been presented so far in literature on th…
Structure and Dynamics of the Quasi-Liquid Layer at the Surface of Ice from Molecular Simulations
2018
We characterized the structural and dynamical properties of the quasi-liquid layer (QLL) at the surface of ice by molecular dynamics simulations with a thermodynamically consistent water model. Our simulations show that for three low-index ice surfaces only the outermost molecular layer presents short-range and mid-range disorder and is diffusive. The onset temperature for normal diffusion is much higher than the glass temperature of supercooled water, although the diffusivity of the QLL is higher than that of bulk water at the corresponding temperature. The underlying subsurface layers impose an ordered template, which produces a regular patterning of the ice/water interface at any tempera…
Modelling and simulation of gas-liquid hydrodynamics in mechnically stirred tanks
2007
Abstract Computational fuid dynamics (CFD) is an increasingly important tool for carrying out realistic simulations of process equipment. In the case of multiphase systems the development of CFD models is less advanced than for single-phase systems. In the present work CFD simulations of gas–liquid stirred tanks are reported. An Eulerian–Eulerian multi-fluid approach is used in conjunction with the simplest two-phase extension of the k–ɛ turbulence model. All bubbles are assumed to share the same size. The effect of inter-phase forces on simulation results is separately considered. As concerns drag, it is shown that the sole parameter needed to characterize the dispersed phase behaviour is …
Thermal-hydraulic behaviour of the DEMO divertor plasma facing components cooling circuit
2017
Abstract Within the framework of the Work Package DIV 1 – “Divertor Cassette Design and Integration” of the EUROfusion action, a research campaign has been jointly carried out by ENEA and University of Palermo to investigate the thermal-hydraulic performances of the DEMO divertor cassette cooling system. A comparative evaluation study has been performed considering three different options for the cooling circuit layout of the divertor Plasma Facing Components (PFCs). The potential improvement in the thermal-hydraulic performance of the cooling system, to be achieved by modifying cooling circuit layout, has been also assessed and discussed in terms of optimization strategy. The research acti…
Mammalian cell metabolomics: Experimental design and sample preparation
2013
Metabolomics represents the global assessment of metabolites in a biological sample and reports the closest information to the phenotype of the biological system under study. Mammalian cell metabolomics has emerged as a promising tool with potential applications in many biotechnology and research areas. Metabolomics workflow includes experimental design, sampling, sample processing, metabolite analysis, and data processing. Given their influence on metabolite content and biological interpretation of data, a good experimental design and the appropriate choice of a sample processing method are prerequisites for success in any metabolomic study. The use of mammalian cells in the metabolomics f…
RNACache: Fast Mapping of RNA-Seq Reads to Transcriptomes Using MinHashing
2021
The alignment of reads to a transcriptome is an important initial step in a variety of bioinformatics RNA-seq pipelines. As traditional alignment-based tools suffer from high runtimes, alternative, alignment-free methods have recently gained increasing importance. We present a novel approach to the detection of local similarities between transcriptomes and RNA-seq reads based on context-aware minhashing. We introduce RNACache, a three-step processing pipeline consisting of minhashing of k-mers, match-based (online) filtering, and coverage-based filtering in order to identify truly expressed transcript isoforms. Our performance evaluation shows that RNACache produces transcriptomic mappings …
Publication Network Analysis of an Academic Family in Information Systems
2011
The study of scientific collaboration through network analysis can give interesting conclusions about the publication habits of a scientific community. Co-authorship networks represent scientific collaboration as a graph: nodes correspond to authors, edges between nodes mark joint publications (Newman 2001a,b). Scientific publishing is decentralized. Choices of co-authors and research topics are seldomly globally coordinated. Still, the structure of co-authorship networks is far from random. Co-authorship networks are governed by principles that are similar in other complex networks such as social networks (Wasserman and Faust 1994), networks of citations between scientific papers (Egghe an…
A thread through challenging questions
2015
In the pages which follow I shall try to present a network relating some challenging different problems and questions; questions and problems which in different forms have been discussed with Enric along the years. The thread, of course, is constructed by me and now, and is based on my memory, choices and preferences. For these reasons I am not sure that Enric will totally agree with the particular way in which I have intertwined the different elements composing the thread as well as the pieces it connects. However I presume that this thread - also in the specific subjective form as it appears - will show, anyway, some elements of Enric’s activity and the way in which we have interacted alo…