| Tartalom: |
http://www.sciencedirect.com/science/article/pii/S0167732... |
| Archívum: |
MTA Könyvtár |
| Gyűjtemény: |
Status = Published
Type = Article
|
| Cím: |
A new approach to the determination of the uncertainty in neutron diffraction experiments with isotopic substitution method
|
| Létrehozó: |
Bakó, Imre
Pálinkás, Gábor
Grósz, Tamás
Bálint, Szabolcs
Tóth, Gergely
Radnai, Tamás
|
| Dátum: |
2014
|
| Téma: |
QD Chemistry / kémia
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| Tartalmi leírás: |
N
eutron diffraction experiment with isotopically substituted substances is a
powerful approach claiming to yield unambiguous information about the local atomic
structure in disordered materials. This information is expressed in the partial structure
factors
, and extracting them from a series of measurements requires solution of a set
of linear equations that is affected by experimental errors. In this article, we suggest a
method for the determination of the optimal set of H/D compositions with or without
ta
king into account the experimental error. For the case of water, our investigations
show that the selection of the isotope concentrations and the distribution of
measurement time among the various samples have critical role if one wants to utilize
the limi
ted neutron beam time efficiently.
It is well known that measurements of pure H
2
O introduce fairly large errors in the
partial structure factors due to its very strong incoherent scattering. On water and
methanol as examples, we investigated the propagatio
n of random errors to the partial
structure factors using partial pair
-
correlation functions from molecular dynamics simulation. It is shown on the example of water that it is not worthwhile measur
ing
pure H
2
O.
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| Típus: |
Article
PeerReviewed
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| Formátum: |
text
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| Azonosító: |
Bakó, Imre and Pálinkás, Gábor and Grósz, Tamás and Bálint, Szabolcs and Tóth, Gergely and Radnai, Tamás (2014) A new approach to the determination of the uncertainty in neutron diffraction experiments with isotopic substitution method. JOURNAL OF MOLECULAR LIQUIDS, 198. pp. 5-10. ISSN 0167-7322
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| Kapcsolat: |
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