Search results for "computational"
showing 10 items of 5884 documents
Experimental and computational studies of unconventional main group compounds : stable radicals and reactive intermediates
2017
Ever since their discovery, radicals have intrigued the minds of experimental and theoretical chemists alike. While the vast majority of radicals are transient species, a large number of stable and persistent radicals are also known. This has enabled the use of radicals in different applications. For example, radicals are highly useful in chemical synthesis due to their selectivity and functional group tolerance. Detailed knowledge of the electronic structure of synthetic intermediates, both radical and non-radical, enables chemists to improve existing synthesis routes and to design completely new ones. This thesis is divided into two parts. The first part begins with an introduction to the…
Convergent results from experimental and theoretical DFT studies of the intramolecular rearrangement of Z-hydrazones of 3-acetyl-1,2,4-oxadiazoles
2004
A combined kinetic and theoretical study of the monocyclic rearrangements of heterocycles (MRH) has been carried out. The interconversion of the Z-hydrazone of 3-benzoyl-5-phenyl-1,2,4-oxadiazole into the corresponding triazole has been experimentally investigated in dioxane/water in the pS(+) range 5.5(5)-13.9. The uncatalyzed region has been examined at the DFT level using a model system formed by the Z-hydrazone of 3-formyl-1,2,4-oxadiazole and one or two water molecules. The environmental effect of the solvent has been emulated using a continuum model (COSMO) approach. The kinetic data suggest a concerted process where the magnitude of the activation barrier is determined by the interpl…
Theory languages in designing artificial intelligence
2023
The foundations of AI design discourse are worth analyzing. Here, attention is paid to the nature of theory languages used in designing new AI technologies because the limits of these languages can clarify some fundamental questions in the development of AI. We discuss three types of theory language used in designing AI products: formal, computational, and natural. Formal languages, such as mathematics, logic, and programming languages, have fixed meanings and no actual-world semantics. They are context- and practically content-free. Computational languages use terms referring to the actual world, i.e., to entities, events, and thoughts. Thus, computational languages have actual-world refer…
Potential and challenges in home care service process optimization : a route optimization approach
2016
Aging of the population is an increasing problem in many countries, including Finland, and it poses a challenge to public services such as home care. Vehicle routing optimization (VRP) type optimization solutions are one possible way to decrease the time required for planning home visits and driving to customer addresses, as well as decreasing transportation costs. Although VRP optimization is widely and succesfully applied to commercial and industrial logistics, the home care is a relatively new application area for it. This thesis examines what kind of distance and time savings would be possible to achieve if daily home care operations are optimized in the similar manner as typical VRP op…
Zastosowanie CFD w ocenie drożności górnych dróg oddechowych
2016
Obliczeniowa dynamika płynów (CFD) to szybko rozwijająca się dziedzina nauki, mająca szereg zastosowań praktyc - znych. Od lat używana jest w aerodynamice, inżynierii, hydraulice, meteorologii, budownictwie oraz wielu innych dziedz - inach. Pierwsze publikacje dotyczące użycia CFD w medycynie dotyczyły przede wszystkim pulmonologii i kardiologii, czyli dziedzin, w których dynamiczne właściwości gazu i płynu odgrywają ważną rolę w prawidłowym funkcjonowa - niu organizmu. W laryngologii CFD umożliwia pomiar oraz wizualizację dynamicznie zmieniających się parametrów przepływu powietrza w górnych drogach oddechowych.
Modelling landslides in unsaturated slopes subjected to rainfall infiltration using material point method
2016
This paper presents a dynamic fully coupled formulation for saturated and unsaturated soils that undergo large deformations based on material point method. Governing equations are applied to porous material while considering it as a continuum in which the pores of the solid skeleton are filled with water and air. The accuracy of the developed method is tested with available experimental and numerical results. The developed method has been applied to investigate the failure and post-failure behaviour of rapid landslides in unsaturated slopes subjected to rainfall infiltration using two different bedrock geometries that lie below the top soil. The models show different failure and post-failur…
SNAPSHOT SPECTRAL AND COLOR IMAGING USING A REGULAR DIGITAL CAMERA WITH A MONOCHROMATIC IMAGE SENSOR
2017
Spectral imaging (SI) refers to the acquisition of the three-dimensional (3D) spectral cube of spatial and spectral data of a source object at a limited number of wavelengths in a given wavelength range. Snapshot spectral imaging (SSI) refers to the instantaneous acquisition (in a single shot) of the spectral cube, a process suitable for fast changing objects. Known SSI devices exhibit large total track length (TTL), weight and production costs and relatively low optical throughput. We present a simple SSI camera based on a regular digital camera with (i) an added diffusing and dispersing phase-only static optical element at the entrance pupil (diffuser) and (ii) tailored compressed sensing…
The transcriptome analysis of Strongyloides stercoralis L3i larvae reveals targets for intervention in a neglected disease.
2012
Background: Strongyloidiasis is one of the most neglected diseases distributed worldwide with endemic areas in developed countries, where chronic infections are life threatening. Despite its impact, very little is known about the molecular biology of the parasite involved and its interplay with its hosts. Next generation sequencing technologies now provide unique opportunities to rapidly address these questions. Principal Findings: Here we present the first transcriptome of the third larval stage of S. stercoralis using 454 sequencing coupled with semi-automated bioinformatic analyses. 253,266 raw sequence reads were assembled into 11,250 contiguous sequences, most of which were novel. 8037…
The importance of definitions in the study of polyQ regions: A tale of thresholds, impurities and sequence context
2020
Graphical abstract
EOF-Library: Open-source Elmer FEM and OpenFOAM coupler for electromagnetics and fluid dynamics
2019
EOF-Library is a software that couples Elmer and OpenFOAM simulation packages. It enables efficient internal field interpolation and communication between the finite element and the finite volume frameworks. The coupling of the two packages is based on the Message Passing Interface, which results in low latency, high data bandwidth and parallel scalability. Potential applications are magnetohydrodynamics, convective cooling of electrical devices, industrial plasma physics and microwave heating. In this work we introduce the software and perform interpolation accuracy and parallel scaling tests by sending a known scalar distribution between the two codes. Keywords: Elmer, FEM, OpenFOAM, FVM,…