{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,12]],"date-time":"2026-03-12T14:26:16Z","timestamp":1773325576330,"version":"3.50.1"},"reference-count":50,"publisher":"AIP Publishing","issue":"5","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2014,2,7]]},"abstract":"<jats:p>We present an efficient method of combining wide angle neutron scattering data with detailed atomistic models, allowing us to perform a quantitative and qualitative mapping of the organisation of the chain conformation in both glass and liquid phases. The structural refinement method presented in this work is based on the exploitation of the intrachain features of the diffraction pattern and its intimate linkage with atomistic models by the use of internal coordinates for bond lengths, valence angles, and torsion rotations. Atomic connectivity is defined through these coordinates that are in turn assigned by pre-defined probability distributions, thus allowing for the models in question to be built stochastically. Incremental variation of these coordinates allows for the construction of models that minimise the differences between the observed and calculated structure factors. We present a series of neutron scattering data of 1,2 polybutadiene at the region 120\u2013400\u2009K. Analysis of the experimental data yields bond lengths for C\ue5f8C and C\u2009\ue5fb\u2009C of 1.54\u2009\u00c5 and 1.35\u2009\u00c5, respectively. Valence angles of the backbone were found to be at 112\u00b0 and the torsion distributions are characterised by five rotational states, a three-fold trans-skew\u00b1 for the backbone and gauche\u00b1 for the vinyl group. Rotational states of the vinyl group were found to be equally populated, indicating a largely atactic chan. The two backbone torsion angles exhibit different behaviour with respect to temperature of their trans population, with one of them adopting an almost all trans sequence. Consequently, the resulting configuration leads to a rather persistent chain, something indicated by the value of the characteristic ratio extrapolated from the model. We compare our results with theoretical predictions, computer simulations, RIS models and previously reported experimental results.<\/jats:p>","DOI":"10.1063\/1.4863950","type":"journal-article","created":{"date-parts":[[2014,2,5]],"date-time":"2014-02-05T15:17:21Z","timestamp":1391613441000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":4,"title":["Experimentally driven atomistic model of 1,2 polybutadiene"],"prefix":"10.1063","volume":"115","author":[{"given":"Thomas","family":"Gkourmpis","sequence":"first","affiliation":[{"name":"Polymer Science Centre, J. J. Thomson Physical Laboratory, Department of Physics, University of Reading, Reading 1 RG6 6AF, United Kingdom"}]},{"given":"Geoffrey R.","family":"Mitchell","sequence":"additional","affiliation":[{"name":"Polymer Science Centre, J. J. Thomson Physical Laboratory, Department of Physics, University of Reading, Reading 1 RG6 6AF, United Kingdom"},{"name":"Centre for Rapid and Sustainable Product Development, Institute Polytechnic Leiria 2 , Marinha Grande, Portugal"}]}],"member":"317","published-online":{"date-parts":[[2014,2,3]]},"reference":[{"key":"2023070504232232200_c1","volume-title":"Configurational Statistics of Polymer Chains","year":"1963"},{"key":"2023070504232232200_c2","volume-title":"Statistical Mechanics of Chain Molecules","year":"1969"},{"key":"2023070504232232200_c3","doi-asserted-by":"publisher","first-page":"46","DOI":"10.1039\/dc9796800046","volume":"68","year":"1979","journal-title":"Faraday Discuss. Chem. 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