Sökning: "molekyldynamik"

Visar resultat 1 - 5 av 10 avhandlingar innehållade ordet molekyldynamik.

1. 1. Plasticization of Biobased Polymers: A Combined Experimental and Simulation Approach

   Författare :Hüsamettin Deniz Özeren; Mikael S. Hedenqvist; Richard Olsson; Fritjof Nilsson; Kim Bolton; KTH; []
   Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; plasticization; starch; gluten; simulation; molecular dynamics; glycerol; mjukgörning; stärkelse; gluten; simulering; molekyldynamik; glycerol; Fiber- och polymervetenskap; Fibre and Polymer Science;

   Sammanfattning : The field of bio-based plastics has developed significantly in recent decades and there is an increasing demand for industries to shift from petrochemical to biobased polymers. Biobased polymers offer competitive properties, and in many cases have advantages in terms of cost. LÄS MER

3. 2. Leveraging Intermediate Representations for High-Performance Portable Discrete Fourier Transform Frameworks : with Application to Molecular Dynamics

   Författare :Måns Andersson; Stefano Markidis; Artur Podobas; Niclas Jansson; Ivy Bo Peng; Hartwig Anzt; KTH; []
   Nyckelord :Intermediate Representation; Discrete Fourier Transform; Fast Fourier Transform; Molecular Dynamics; Mellankod; diskret Fouriertransform; snabb Fouriertransform; Molekyldynamik;

   Sammanfattning : The Discrete Fourier Transform (DFT) and its improved formulations, the Fast Fourier Transforms (FFTs), are vital for scientists and engineers in a range of domains from signal processing to the solution of partial differential equations.  A growing trend in Scientific Computing is heterogeneous computing, where accelerators are used instead or together with CPUs. LÄS MER

4. 3. In pursuit of next generation photovoltaics : An electronic structure study of emerging solar cell materials

   Författare :Axel Erbing; Michael Odelius; David Scanlon; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Solar cells; computational physics; density functional theory; electronic structure; molecular dynamics; Solceller; beräkningsfysik; täthetsfunktionalteori; elektronstruktur; molekyldynamik; Theoretical Physics; teoretisk fysik;

   Sammanfattning : The development of a new generation of photovoltaic technologies is an important task in order to increase the production of clean energy. Perovskite solar cells, with an exceptionally rapid development over the last decade, have transformed into perhaps the most promising candidate to provide a low-cost alternative to conventional cells. LÄS MER

5. 4. Numerical algorithms for high dimensional integration with application to machine learning and molecular dynamics

   Författare :Aku Kammonen; Anders Szepessy; Markos Katsoulakis; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Numerical Analysis; Numerisk analys;

   Sammanfattning : This thesis contains results on high dimensional integration with two papers, paper I and paper II, presenting applications in machine learning and two papers, paper III and paper IV, presenting applications to molecular dynamics.In paper I we present algorithms based on a Metropolis test for training shallow neural networks with trigonometric activation functions. LÄS MER

7. 5. Theoretical Studies of Drug-Metabolizing Cytochrome P450 Enzymes

   Författare :Junhao Li; Yaoquan Tu; Ulf Ryde; KTH; []
   Nyckelord :Cytochrome P450 enzymes; molecular dynamics; quantum chemistry; structural flexibililty; ONIOM; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

   Sammanfattning : The family of cytochrome P450 enzymes (P450s) belongs to one of the most important enzyme families in the human body. P450s are involved in the synthesis of endogenous compounds and metabolism of exogenous substances. LÄS MER