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Relevant bibliographies by topics / Molekyldynamik

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Dissertations / Theses

Academic literature on the topic 'Molekyldynamik'

Author: Grafiati

Published: 4 June 2021

Last updated: 5 February 2022

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Dissertations / Theses on the topic "Molekyldynamik"

1

Conneryd, Jonas, and Anna Lassen. "Explicita symplektiska integratorer för icke-separabla Hamiltonianer i molekyldynamik." Thesis, KTH, Skolan för teknikvetenskap (SCI), 2019. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-255696.

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Inom molekyldynamik bör modeller av metalliska system i allmänhet ha systemets temperatur som en beroende variabel \cite{acklandTemperatureDependenceInteratomic2012}. I synnerhet bör termen i systemets Hamiltonian som representerar potentiell energi utöver det interpartikulära avståndet även vara beroende av temperatur. Detta temperaturberoende gör i allmänhet Hamiltonianen icke-separabel. Konventionella explicita numeriska metoder som är symplektiska då de används på system med separabel Hamiltonian är i allmänhet inte symplektiska då de används i system med icke-separabel Hamiltonian. På gru

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2

Josefsson, Ida. "Simulations of a Ruthenium Complex and the Iodide/Triiodide Redox Couple in Aqueous Solution: Solvation and Electronic Structure." Thesis, Uppsala University, Department of Physics and Astronomy, 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-126677.

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<p>In dye-sensitized solar cells, the functions of light absorption and charge transport are separated. A photosensitive ruthenium-polypyridine dye in the cell absorbs light, injects an electron to a semiconductor and is then regenerated by a redox couple, typically iodide/triiodide. Quantum chemical calculations of the electronic structure of triiodide have been carried out with the restricted active space SCF method, including spin-orbit coupling, and with density functional theory. It was shown that the difference in charge density between the terminal and central atoms results in a splitti

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3

Åkesson, Patrik. "Molecular Dynamics of the Adsorption of Organic Molecules on Organic Substrates." Thesis, Linköpings universitet, Institutionen för fysik, kemi och biologi, 2013. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-103688.

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A great interest has been shown for self-assembled organic nano-structures that can be used in a variety of optoelectronic applications, from element detection to home electronics. It is known from experimental research that sexiphenyl (6P) grown on muscovite mica substrate form uniaxially self-assembled nanofibers which together with sexithiophene (6T) deposited on top gives the possibility to tune their polarized emission. A key to continue develop and explore the full potential of this technique is to understand the mechanisms behind the growth. This thesis investigate the initial growth of

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4

Böjeryd, Jesper. "Long Time Integration of Molecular Dynamics at Constant Temperature with the Symplectic Euler Method." Thesis, KTH, Numerisk analys, NA, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-165324.

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Simulations of particle systems at constant temperature may be used to estimate several of the system’s physical properties, and some require integration over very long time to be accurate. To achieve sufficient accuracy in finite time the choice of numerical scheme is important and we suggest to use the symplectic Euler method combined with a step in an Ornstein-Uhlenbeck process. This scheme is computationally very cheap and is often used in applications of molecular dynamics. This thesis strives to motivate the usage of the scheme due to the lack of theoretical results and comparisons to al

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5

Österberg, Viktor. "Using Machine Learning to Develop a Quantum-Accurate Inter-Atomic Potential for Large Scale Molecular Dynamics Simulations of Iron under Earth’s Core Conditions." Thesis, KTH, Fysik, 2021. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-298848.

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Measurements of iron at extreme pressures do not agree on the melting temperature for conditions comparable with those believed to hold at Earth's core. To attempt to determine the stability of relevant lattices, simulations involving a huge amount of particles are needed. In this thesis, a machine learned model is trained to yield results from density functional theory. Different machine learning models are compared. The trained model is then used in molecular dynamics simulations of relevant lattices at a scale too large for density functional theory.<br>Mätningar av järns smälttemperatur un

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6

Wang, Yan. "Exploring Biopolymer-Clay Nanocomposite Materials by Molecular Modelling." Doctoral thesis, KTH, Teoretisk kemi och biologi, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-166299.

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In this thesis, bio-nanocomposites made from two alternative biopolymers and montmorillonite (Mnt) clay have been investigated by molecular modelling. These biopolymers are xyloglucan (XG) and chitosan (CHS), both of which are abundant, renewable, and cost-effective. After being reinforced by Mnt clay nanoparticles, the polymer nanocomposites gains in multifunctionality and in the possibility to register unique combinations of properties, like mechanical, biodegradable, electrical, thermal and gas barrier properties. I apply molecular dynamics (MD) simulations to study the interfacial mechanis

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