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Polymers: Dendrimers-Network-Electrolye-NLO

Goddard, William A., III (2021) Polymers: Dendrimers-Network-Electrolye-NLO. In: Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile. Springer Series in Materials Science. No.284. Springer International Publishing , Cham, pp. 1283-1295. ISBN 978-3-030-18777-4.

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Our group has been a leader in building realistic models of polymers using force fields based upon quantum chemical calculations. We have carried out large-scale molecular dynamics simulations of these systems to elucidate fundamental materials properties, using the molecular simulation technology described above. Highlights are the first simulations of the Tomalia dendrimers, the Percec dendritic system and the Frechet systems. We also carried out the first simulations on polyethylene and nylon. Later we carried out the first realistic simulations on the Nafion electrolyte for fuel cells. More recent work is on PEO polymer electrolytes for Li batteries. Along the way, we developed efficient methodologies to predict the structures of amorphous polymers using thermal and volume quenching and finally scaled effective solvent (SES) methodology. We extended these ideas to network polymers and nonlinear optical materials.

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Goddard, William A., III0000-0003-0097-5716
Additional Information:© Springer Nature Switzerland AG 2021. First Online: 26 January 2021.
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Series Name:Springer Series in Materials Science
Issue or Number:284
Record Number:CaltechAUTHORS:20210127-075716768
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:107756
Deposited By: Tony Diaz
Deposited On:27 Jan 2021 18:26
Last Modified:16 Nov 2021 19:06

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