eprintid: 23291
rev_number: 14
eprint_status: archive
userid: 3252
dir: disk0/00/02/32/91
datestamp: 2017-08-03 05:26:57
lastmod: 2017-09-15 08:00:13
status_changed: 2017-08-03 05:26:57
type: doctoralThesis
metadata_visibility: show
creators_name: Wagner, Johannes Andreas
title: How internal stress influences molecular properties
on multiple scales
divisions: i-130300
adv_faculty: af-13
abstract: Internal stress in molecular structures is increasingly appearing as a crucial I factor in determining functional properties at a large range of length scales. The present work has investigated the e ect of stress for two distinct molecular processes, chemical reactions and straining of a two-phase  ber, using a highly interdisciplinary approach involving quantum-mechanical and  nite element simulations. First, with the aim of better understanding the contribution of stress to reactivity, we discovered that kinetics of strain-promoted cycloadditions can be  nely tuned by exploiting the reactants' stereoisomeric and regioselective states and thereby the strain coupled to the reaction. Secondly, at longer length scales, we dissected the contributions of stress to the mechanical properties of complex materials. Our simulations predict a stress-induced ordering in spider silk, which was validated by scattering experiments. Beyond the basic understanding of the investigated systems, the findings presented in this work open new scenarios for the possibility to enhance strain-dependent chemical reactivity and the mechanics of composite materials.
date: 2017
id_scheme: DOI
id_number: 10.11588/heidok.00023291
ppn_swb: 1655594141
own_urn: urn:nbn:de:bsz:16-heidok-232913
date_accepted: 2017-07-21
advisor: HASH(0x561a628e2030)
language: eng
bibsort: WAGNERJOHAHOWINTERNA2017
full_text_status: public
citation:   Wagner, Johannes Andreas  (2017) How internal stress influences molecular properties on multiple scales.  [Dissertation]     
document_url: https://archiv.ub.uni-heidelberg.de/volltextserver/23291/1/Dissertation_Johannes_Wagner_archived.pdf