Sökning: "Computational Chemistry"

Visar resultat 21 - 25 av 46 uppsatser innehållade orden Computational Chemistry.

  1. 21. Reaction Conditions Data Mining : The application of Machine Learning towards predicting the future of process development

    Uppsats för yrkesexamina på avancerad nivå,

    Författare :Samuel Hallinder; [2019]
    Nyckelord :;

    Sammanfattning : In organic chemistry and especially process chemistry, there is a constant need to develop cost-effective ways to optimize different reaction conditions. With the increased development of Machine Learning (ML) combined with Data Mining (DM) new possibilities arise to reduce time and costs in the field of chemical science. LÄS MER

  3. 22. Calibration and Validation of Efficient Combustion and EmissionModels for 3D-CFD EngineSimulations

    Master-uppsats, Linköpings universitet/Mekanisk värmeteori och strömningslära

    Författare :Vikas Shettihalli Anandreddy; [2019]
    Nyckelord :;

    Sammanfattning : To accurately analyze combustion and emissions in the internal combustion engine, hundreds of chemical species have to be transported in the computational domain in the form of a detailed chemical mechanism. The use of this detailed chemical mechanism in the computational domain leads to an increase in computational time. LÄS MER

  4. 23. Optimizing a Single Atom Catalyst for theOxygen Evolution Reaction using DensityFunctional Theory

    Uppsats för yrkesexamina på avancerad nivå, KTH/Skolan för kemi, bioteknologi och hälsa (CBH)

    Författare :Vivien Hjelm; [2019]
    Nyckelord :Single atom catalyst; oxygen evolution reaction; density functional theory; heterogeneous catalyst; transition metals;

    Sammanfattning : The growing interest of renewable fuel and energy sources has steadily increased over time due to climate changes. Research is being made around the world to find solutions for the different problems; one possible solution is to produce hydrogen gas to help phase out the usage of fossil fuels. LÄS MER

  5. 24. Supersonic Retro Propulsion Flight Vehicle Engineering of a Human Mission to Mars

    Master-uppsats, Luleå tekniska universitet/Rymdteknik

    Författare :Hanna Marklund; [2019]
    Nyckelord :Supersonic retro propulsion; SRP; Mars; Human mission; Inflatable heat shield;

    Sammanfattning : A manned Mars mission will require a substantial increase in landed mass compared to previous robotic missions, beyond the capabilities of current Entry Descent and Landing, EDL, technologies, such as blunt-body aeroshells and supersonic disk-gap-band parachutes. The heaviest payload successfully landed on Mars to date is the Mars Science Laboratory which delivered the Curiosity rover with an approximate mass of 900 kg. LÄS MER

  7. 25. Efficient Estimation of Decaying Sinusoids with Application in NMR Spectroscopy

    Master-uppsats, Lunds universitet/Matematisk statistik

    Författare :Martin Jälmby; [2018]
    Nyckelord :decaying sinusoids; semi-parametric methods; wideband dictionary; NMR spectroscopy; Mathematics and Statistics;

    Sammanfattning : In this thesis, the Wideband Sparse Exponential Mode Analysis (WSEMA) estimator is introduced. It combines two recently developed techniques, the wideband dictionary and the Sparse Exponential Mode Analysis (SEMA) to make for an efficient estimator. LÄS MER