Crystal Packing and Molecular Conformation of Nitrocellulose from Fiber X-ray Differaction and Molecular Dynamics Simulations

Crystal Packing and Molecular Conformation of Nitrocellulose from Fiber X-ray Differaction and Molecular Dynamics Simulations | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Article Crystal Packing and Molecular Conformation of Nitrocellulose from Fiber X-ray Differaction and Molecular Dynamics Simulations Carole Morrison, Edmund Morris, Pawel Sikorski, Anna Warren, Sofia Jaho, and 1 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-7632677/v1 This work is licensed under a CC BY 4.0 License Status: Posted Version 1 posted You are reading this latest preprint version Abstract We present an improved fiber diffraction pattern and interpretation for nitrocellulose, obtained using state-of-the-art facilities available at Diamond Light Source. Beamlines I24 and VMXm permitted unprecedented data collection for delicate nitrated ramie plant fibers that are highly susceptible to radiation damage, allowing correction of historical misassignments of crystal system and unit-cell parameters. We reassign the previously labeled monoclinic or orthorhombic unitcell to a new low-symmetry triclinic unit cell (a = 9.10, b = 8.62, c = 25.80 ˚A, α = 108, β = 116, and γ = 107◦). Containing a single polymer chain, our structure is closely related to the nitrated analogue of the Iα polymorph of cellulose. Model building indicates that the most feasible polymer geometry commensurate with the given c-axis and density measurements (1.78 g cm−3) is the 52 righthanded helix first proposed in 1978. Molecular dynamics simulations performed on a 3 x 3 x 1 supercell representation confirm the helix structure is stable and 1generates a sterically sound side-chain conformation distribution. The simulated diffraction pattern aligns well with the experimental pattern, giving confidence that the correct unit-cell parameters for this polymorph have now been obtained. Physical sciences/Chemistry Physical sciences/Materials science nitrocellulose fiber diffraction molecular dynamics Full Text Additional Declarations There is NO Competing Interest. Supplementary Files Atomiccoordinates.zip Atomic_coordinates.zip ESINCmanuscript.pdf ESI-NC_manuscript Cite Share Download PDF Status: Posted Version 1 posted You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. 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Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-7632677","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":517659488,"identity":"0560e28e-2606-4828-a0c1-eb78c15e1f5c","order_by":0,"name":"Carole 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