Search results for "Computer Science Application"
showing 10 items of 3998 documents
Scalable Constant pH Molecular Dynamics in GROMACS
2022
Molecular dynamics (MD) computer simulations are used routinely to compute atomistic trajectories of complex systems. Systems are simulated in various ensembles, depending on the experimental conditions one aims to mimic. While constant energy, temperature, volume, and pressure are rather straightforward to model, pH, which is an equally important parameter in experiments, is more difficult to account for in simulations. Although a constant pH algorithm based on the λ-dynamics approach by Brooks and co-workers [Kong, X.; Brooks III, C. L. J. Chem. Phys.1996, 105, 2414–2423] was implemented in a fork of the GROMACS molecular dynamics program, uptake has been rather limited, presumably due to…
Modeling wave propagation in elastic solids via high-order accurate implicit-mesh discontinuous Galerkin methods
2022
A high-order accurate implicit-mesh discontinuous Galerkin framework for wave propagation in single-phase and bi-phase solids is presented. The framework belongs to the embedded-boundary techniques and its novelty regards the spatial discretization, which enables boundary and interface conditions to be enforced with high-order accuracy on curved embedded geometries. High-order accuracy is achieved via high-order quadrature rules for implicitly-defined domains and boundaries, whilst a cell-merging strategy addresses the presence of small cut cells. The framework is used to discretize the governing equations of elastodynamics, written using a first-order hyperbolic momentum-strain formulation…
In-process heat treatments to improve FS-welded butt joints
2008
Friction-stir welding (FSW) is a relatively new but already well known solid-state welding process whose main advantage with respect to fusion welding processes is the possibility to successfully weld light alloys, traditionally considered difficult to weld or unweldable. Despite the good mechanical performances that can be obtained, there exists the possibility to further improve the joints' effectiveness through post-welding heat treatments that are however time and cost-expensive and, therefore, not best suited for industrial applications. In the present paper, the authors report the results of an experimental campaign, developed on FSW of AA7075-T6 aluminum alloy, aimed to investigate t…
In-situ Mössbauer Spectroscopy with MIMOS II at Rio Tinto, Spain
2010
The Rio Tinto, located in southwest Spain, exhibits a nearly constant, acidic pHvalue along its course. Due to the formation of sulfate minerals, Rio Tinto is considered a potential analogue site for sulfate-rich regions on Mars, in particular at the landing site of the Mars Exploration Rover Opportunity, where the ferric sulfate mineral jarosite was identified with Opportunity's Mössbauer spectrometer. Primary and secondary mineralogy was investigated in situ with portable Raman and Mössbauer spectrometers at four different Rio Tinto sampling sites. The two techniques analyse different sample portions due to their specific field of view and sampling depth and provide complementar…
Randomized pilot study and qualitative evaluation of a clinical decision support system for brain tumour diagnosis based on SV 1H MRS: Evaluation as …
2014
The results of a randomized pilot study and qualitative evaluation of the clinical decision support system Curiam BT are reported. We evaluated the system's feasibility and potential value as a radiological information procedure complementary to magnetic resonance (MR) imaging to assist novice radiologists in diagnosing brain tumours using MR spectroscopy (1.5 and 3.0T). Fifty-five cases were analysed at three hospitals according to four non-exclusive diagnostic questions. Our results show that Curiam BT improved the diagnostic accuracy in all the four questions. Additionally, we discuss the findings of the users' feedback about the system, and the further work to optimize it for real envir…
2019
Abstract This paper presents an index that measures reviewer contribution to editorial processes of scholarly journals. Following a metaphor of ranking algorithms in sports tournaments, we created an index that considers reviewers on different context-specific dimensions, i.e., report delivery time, the length of the report and the alignment of recommendations to editorial decisions. To test the index, we used a dataset of peer review in a multi-disciplinary journal, including 544 reviewers on 606 submissions in six years. Although limited by sample size, the test showed that the index identifies outstanding contributors and weak performing reviewers efficiently. Our index is flexible, cont…
Space syntax analysis applied to urban street lighting: Relations between spatial properties and lighting levels
2019
According to the international technical standards, higher lighting levels (luminance and illuminance levels) are expected in trafficked and central roads (where restrictive minimum lighting requirements are necessary) and lower lighting levels are expected in peripheral and less trafficked roads. Starting from this assumption, in this paper, the authors analyse the correlations between spatial properties (expressed by spatial indicators, for example, the integration index and the choice index) and lighting levels (expressed by lighting parameters, for example luminance and illuminance) upon roads of an urban context. The analysis has been applied to the case study of the medium sized town …
Open innovation and firms performance: state of the art and empirical evidences from the bio-pharmaceutical industry
2016
The research presented in this paper explores the effect of inbound, outbound and coupled open innovation practices on firms' performances in the biopharmaceutical industry. Specifically, although existing researches on open innovation effectiveness have separately investigated the effect of open innovation practices on innovation and financial performance, this study evaluates the concurrent effect of these practices on both such performance dimensions in a single framework. We state the importance for a manager to explore concurrently the influence of specific open innovation practices both on innovation and economic-financial performance. We empirically test our framework on a sample of …
Essential on the Photophysics and Photochemistry of the Indole Chromophore by Using a Totally Unconstrained Theoretical Approach
2015
Indole is a chromophore present in many different molecules of biological interest, such as the essential amino acid tryptophan and the neurotransmitter serotonin. On the basis of CASPT2//CASSCF quantum chemical calculations, the photophysical properties of the system after UV irradiation have been studied through the exploration of the potential energy hypersurfaces of the singlet and triplet low-lying valence excited states. In contrast to previous studies, the present work has been carried out without imposing any restriction to the geometry of the molecule (C1 symmetry) and by performing minimum energy path calculations, which is the only instrument able to provide the lowest-energy evo…
APPLICATION OF 3‐D FINITE DIFFERENCE METHOD FOR INDUCTANCE CALCULATION OF AIR‐CORE COILS SYSTEM
1994
The paper deals with the inductance calculation of air‐core coils system by means of 3‐D analysis of magnetic field of the coils with rectangular cross‐section. The possibility of mutual and self‐inductance calculation is presented. For magnetic field calculation, the Finite Difference Method with application of fast calculating procedures was applied. The method of calculation has been verified by experiments. The obtained difference between calculating and measurement results is equal to a few percent. The computer program is usefull especially for asymmetrical configuration of the coils.