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On the Range of Wat...
On the Range of Water Structure Models Compatible with X-ray and Neutron Diffraction Data
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- Wikfeldt, Kjartan Thor (författare)
- Stockholms universitet,Fysikum
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- Leetmaa, Mikael (författare)
- Stockholms universitet,Fysikum
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- Ljungberg, Mathias (författare)
- Stockholms universitet,Fysikum
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- Nilsson, Anders (författare)
- Stockholms universitet,Fysikum
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- Pettersson, Lars G. M. (författare)
- Stockholms universitet,Fysikum
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(creator_code:org_t)
- 2009-04-09
- 2009
- Engelska.
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Ingår i: Journal of Physical Chemistry B. - : American Chemical Society (ACS). - 1520-6106 .- 1520-5207. ; 113:18, s. 6246-6255
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- We use the reverse Monte Carlo (RMC) method to critically evaluate the structural information content of diffraction data on bulk water by fitting simultaneously or separately to X-ray and neutron data; the O-H and H-H, but not the O-O, pair-correlation functions (PCFs) are well-described by the neutron data alone. Enforcing at the same time different H-bonding constraints, we generate four topologically different structure models of liquid water, including a simple mixture model, that all equally well reproduce the diffraction data. Although earlier work [Leetmaa, M.; et al. J. Chem. Phys. 2008, 129, 084502] has focused on tetrahedrality in the H-bond network in liquid water, we show here that, even for the O-O-O three-body correlation, tetrahedrality is not strictly defined by the data. We analyze how well two popular MD models (TIP4P-pol2 and SPC/E) reproduce the neutron data in q-space and find differences in important aspects from the experiment. From the RMC fits, we obtain pair-correlation functions (PCFs) that are in optimal agreement with the diffraction data but still show a surprisingly strong variability both in position and height of the first intermolecular (H-bonding) O-H peak. We conclude that, although diffraction data impose important constraints on the range of possible water structures, additional data are needed to narrow the range of possible structure models.
Ämnesord
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Nyckelord
- Physics
- Fysik
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