| Direct and quantitative comparison of pixelated density profiles with high-resolution X-ray reflectivity data. | |
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MedLine Citation:
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PMID: 21335914 Owner: NLM Status: In-Data-Review |
Abstract/OtherAbstract:
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A method for comparing pixelated density profiles (e.g. obtained from molecular dynamics or other computational techniques) with experimental X-ray reflectivity data both directly and quantitatively is described. The conditions under which such a comparison can be made quantitatively (e.g. with errors <1%) are determined theoretically by comparing calculated structure factors for an intrinsic continuous density profile with those obtained from density profiles that have been binned into regular spatial increments. The accuracy of the X-ray reflectivity calculations for binned density profiles is defined in terms of the inter-relationships between resolution of the X-ray reflectivity data (i.e. its range in momentum transfer), the chosen bin size and the width of the intrinsic density profile. These factors play a similar role in the application of any structure-factor calculations that involve the use of pixelated density profiles, such as those obtained from iterative phasing algorithms for inverting structures from X-ray reflectivity and coherent diffraction imaging data. Finally, it is shown how simulations of a quartz-water interface can be embedded into an exact description of the `bulk' phases (including the substrate crystal and the fluid water, below and above the actual interface) to quantitatively reproduce the experimental reflectivity data of a solid-liquid interface. |
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Authors:
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P Fenter; S S Lee; A A Skelton; P T Cummings |
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Publication Detail:
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Type: Journal Article Date: 2010-11-24 |
Journal Detail:
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Title: Journal of synchrotron radiation Volume: 18 ISSN: 1600-5775 ISO Abbreviation: J Synchrotron Radiat Publication Date: 2011 Mar |
Date Detail:
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Created Date: 2011-02-21 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 9888878 Medline TA: J Synchrotron Radiat Country: Denmark |
Other Details:
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Languages: eng Pagination: 257-65 Citation Subset: IM |
Affiliation:
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Chemical Sciences and Engineering, Argonne National Laboratory, Argonne, IL, USA. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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