Title: | Modeling of polymer-metal hybrid materials Simulering av polymer-metall hybridmaterial |
Author(s): | Blomqvist, Janne |
Date: | 2012 |
Language: | en |
Pages: | 111 |
Department: | Teknillisen fysiikan laitos Department of Applied Physics |
ISBN: | 978-952-60-4775-1 (electronic) 978-952-60-4774-4 (printed) |
Series: | Aalto University publication series DOCTORAL DISSERTATIONS, 114/2012 |
ISSN: | 1799-4942 (electronic) 1799-4934 (printed) 1799-4934 (ISSN-L) |
Supervising professor(s): | Nieminen, Risto, Prof. |
Thesis advisor(s): | Salo, Petri, Doc. |
Subject: | Physics |
Keywords: | polymer, surface, density-functional theory, molecular dynamics, polymer, ytor, täthetsfunktionalteori, molekyldynamik |
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Abstract:Hybridmaterial är en ny klass av material där flera olika substanser kombineras. Dessa material kan optimeras för specifika tillämpningar, och kan ge en bättre balans mellan vikt, styrka, kostnad, och andra egenskaper. Speciellt intressanta hybridmaterial både ur en praktisk och en vetenskaplig synvinkel är material där man kombinerar en polymer med en metall eller metalloxid. För att förstå dessa nya material måste man förstå hur de olika substanserna växelverkar. |
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Parts:[Publication 1]: Janne Blomqvist, Lauri Lehman, and Petri Salo. CO adsorption on metal-oxide surfaces doped with transition-metal adatoms. Physica Status Solidi B, 249, 1046, May 2012.[Publication 2]: Janne Blomqvist and Petri Salo. Adsorption of benzene, phenol, propane and carbonic acid molecules on oxidized Al(111) and α-Al2O3(0001) surfaces: A first-principles study. Journal of Physics: Condensed Matter, 21, 225001, April 2009.[Publication 3]: Janne Blomqvist and Petri Salo. First-principles study for the adsorption of segments of BPA-PC on α-Al2O3(0001). Physical Review B, 84, 153410, October 2011.[Publication 4]: Yasuhiro Senda, Miyuki Fujio, Shuji Shimamura, Janne Blomqvist, and Risto M. Nieminen. Fast convergence to equilibrium for long-chain polymer melts using a MD/continuum hybrid method. Accepted with changes in Journal of Chemical Physics, arXiv:1205.6582, 2012. |
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