کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5413212 | 1506620 | 2009 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
What can we learn by comparing experimental and theoretical-computational X-ray scattering data?
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
In this letter we use X-ray scattering data of liquid water, as obtained by different experimental and theoretical-computational procedures, to address the problem of quantitative modeling of the scattering signal in liquids. In particular we investigate the accuracy of well optimized water models in reproducing top level X-ray experimental results and compare experimental data variations with the ones given by different theoretical-computational models. Results show that the experimental scattering data have an intrinsic noise which is comparable to the deviations of the theoretical-computational signals, hence suggesting that no reliable refinement based on scattering data is possible for such models.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Liquids - Volume 144, Issues 1â2, 10 January 2009, Pages 9-12
Journal: Journal of Molecular Liquids - Volume 144, Issues 1â2, 10 January 2009, Pages 9-12
نویسندگان
Marco D'Abramo, Ruggero Caminiti, Alfredo Di Nola, Andrea Amadei,