Search for dissertations about: "aimd"

Showing result 1 - 5 of 11 swedish dissertations containing the word aimd.

2. 1. From Multiple Scale Modeling to Multiscale-Modeling

   Author : Fabian Årén; Chalmers tekniska högskola; []
   Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; multi-scale modeling; AIMD; DFT; MD; lithium-ion batteries; electrolytes; machine learning;

   Abstract : To power a sustainable future, interest in battery research and technology is at an all time high. In order to enable a transition to green tech many applications, such as the automotive industry, is in need of higher power densities, energy densities, longer life-times, and safer batteries. READ MORE

4. 2. ICME guided development of cemented carbides with alternative binder systems

   Author : Martin Walbrühl; John Ågren; Annika Borgenstam; Henrik Larsson; Claudio Miguel Lousada Patricio; Jan Qvick; KTH; []
   Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Cemented carbide; ICME; Materials Design; alternative binder; hardness; AIMD; liquid diffusion; frozen-in solubilities; DICTRA; surface gradients; labyrinth factor; Materials Science and Engineering; Teknisk materialvetenskap;

   Abstract : The development of alternative binder systems for tungsten carbide (WC) based cemented carbides has again become of relevance due to possible changes in EU regulations regarding the use of Cobalt (Co). A framework for the ICME (Integrated Computational Materials Engineering) based Materials Design is presented to accelerate the development of alternative binder systems. READ MORE

5. 3. A Holistic Take on Simulating Battery Electrolytes

   Author : Fabian Årén; Chalmers tekniska högskola; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; machine learning; lithium-ion batteries; multi-scale modeling; AIMD; MD; electrolytes; DFT;

   Abstract : As powering a sustainable future is a global goal, interest in battery research and technology is at an all-time high. In order to enable a transition to green-tech, many industries, such as the automotive industry, urge for batteries with higher power and energy densities, longer life-times, and that are safer. READ MORE

6. 4. Multiscale Modeling of Molecular Sieving in LTA-type Zeolites : From the Quantum Level to the Macroscopic

   Author : Amber Mace; Laaksonen Aatto; Tina Düren; Stockholms universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; CO2 separation; carbon capture; kinetic sieving; Zeolite A; Zeolite NaKA; cation exchange; temporal coarse graining; Kinetic Monte Carlo; Molecular Dynamics; AIMD; DFT; fysikalisk kemi; Physical Chemistry;

   Abstract : LTA-type zeolites with narrow window apertures coinciding with the approximate size of small gaseous molecules such as CO2 and N2 are interesting candidates for adsorbents with swing adsorption technologies due to their molecular sieving capabilities and otherwise attractive properties. These sieving capabilities are dependent on the energy barriers of diffusion between the zeolite pores, which can be fine-tuned by altering the framework composition. READ MORE

7. 5. Dynamical Analysis of Chemical Activity of Sterically Encumbered Lewis acid/base Pairs

   Author : Maoping Pu; Stockholms universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES;

   Abstract : This licentiate thesis is about the dynamics analysis of chemical reactions involving a stoichiometric mixture of sterically hindered Lewis base (LB) and Lewis acid (LA) – the so-called frustrated Lewis pairs (FLPs). The tool for dynamical description of chemical reactions is the ab initio molecular dynamics (AIMD) simulations together with the calculation of minimum energy paths (MEPs) on the potential energy surfaces (PESs). READ MORE