Sökning: "Computational Chemistry"

Visar resultat 16 - 20 av 46 uppsatser innehållade orden Computational Chemistry.

  1. 16. Big Data Workflows: DSL-based Specification and Software Containers for Scalable Execution

    Master-uppsats, KTH/Skolan för elektroteknik och datavetenskap (EECS)

    Författare :Yared Dejene Dessalk; [2020]
    Nyckelord :Big Data workflow; Domain-specific language; Software container; Message­ oriented middleware; Scalable execution; Big Data-arbetsflode; Doman-specifikt sprak; Programvarubehallare; Meddelande-orienterad mellanprogramvara; Skalbar korning;

    Sammanfattning : Big Data workflows are composed of multiple orchestration steps that perform different data analytics tasks. These tasks process heterogeneous data using various computing and storage resources. LÄS MER

  3. 17. A model for heterogenic catalytic conversion of carbon dioxide to methanol

    Kandidat-uppsats, Linköpings universitet/Institutionen för fysik, kemi och biologi

    Författare :Elin Johannesson; [2020]
    Nyckelord :Carbon dioxide; methanol; heterogeneous catalysis; zinc oxide; computational chemistry; density functional theory;

    Sammanfattning : Since our society became industrialised, the levels of carbon dioxide in our atmosphere have been steadily rising, to the point where it in early 2020 at is 413 ppm. The high concentration is causing several troubling effects worldwide because of the increase in mean temperature that it creates, which causes longer draughts, more severe floods, and rising seawater levels to name a few. LÄS MER

  4. 18. Energy Decomposition Analysis of Neutral and Anionic Hydrogen Bonded Dimers Using a Point-Charge Approach

    Master-uppsats, KTH/Tillämpad fysikalisk kemi

    Författare :André Nyberg Borrfors; [2020]
    Nyckelord :computational chemistry; density functional theory; chemical interactions; energy decomposition analysis; hydrogen bond; beräkningskemi; täthetsfunktionalteori; kemiska interaktioner; energiuppdelningsanalys; vätebindning;

    Sammanfattning : En stor samling dimolekylära vätebindningar med formen A – H … B, där AH är en alkyn, alkohol eller tiol och B = [Br–, Cl–, NH3, HCN] beräknas och utvärderas med Kohn-Sham täthetsfunktionalteori tillsammans med bassetet m062x/6-311+g(2df.2p). LÄS MER

  5. 19. Theoretical study of anisotropic effects in crystal growth on the example of concrete and calcium oxalate monohydrate

    Master-uppsats, Lunds universitet/Kemiska institutionen

    Författare :Vilhelm Ekberg; [2019]
    Nyckelord :anisotropic crystal growth; COM; C-S-H; PM6; ReaxFF$_{ textrm{SiO}}$; organizing molecular matter; nanochemistry; nanokemi; Chemistry;

    Sammanfattning : While many crystals, both natural and artificial, grow isotropically, there are examples of crystals growing anisotropically. The aim of this theoretical study was to confirm the growth modes displayed by three different crystals, representing 3D, 2D and 1D structures. LÄS MER

  7. 20. Simulation of Colorless Distributed Combustion

    Master-uppsats, Lunds universitet/Institutionen för energivetenskaper

    Författare :Hampus Olsson; [2019]
    Nyckelord :Computational Fluid Dynamics; Combustion; Gas Turbine; Emission reduction; Flameless Combustion; Colorless Distributed Combustion; Technology and Engineering;

    Sammanfattning : Colorless distributed combustion (CDC) is a promising novel technology to reduce emissions of carbon monoxide and nitrogen oxides in gas turbine combustors. CDC features a different flame regime than conventional gas turbine combustors, associated with a distributed reaction zone and low and uniform temperatures due to dilution of combustion air with exhaust gases. LÄS MER