X-ray diffraction study of liquid mercury over temperature range 173 to 473 K

Bosio, L.; Cortès, R.; Segaud, C.

doi:10.1063/1.438817

Cited by 65 publications

(23 citation statements)

References 17 publications

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“…The Fourier transform of this structure factor shows a principle peak just above 3Å corresponding to the most probable nearest neighbour distance in liquid mercury, in good agreement with much later measurements [12]. A similar measurement and analysis was also made of liquid sodium by Tarasov and Warren in 1936, when they compared the peaks in g 0 (r) to Na-Na distances found in the crystal structure of sodium [13].…”

Section: The Early Yearssupporting

confidence: 83%

Total scattering and the pair distribution function in crystallography

Keen

2020

Crystallography Reviews

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The importance of total scattering and its Fourier transform, the pair distribution function, in crystallography was understood soon after it was shown that crystals diffract X-rays. However for the next fifty years or so other techniques based more firmly on the crystal lattice came to the fore and total scattering measurements were largely the domain of those studying liquid and amorphous structure. In the late 1980s it was 'rediscovered' as a way to uncover disorder within crystal structures and since then the combination of improved instrumentation and analysis has led to a resurgence of the total scattering method. This review sets out this journey, highlighting both the early origins and-more importantly-the ways that total scattering and pair distribution functions are routinely used within crystallography today.

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Section: The Early Yearssupporting

confidence: 83%

Total scattering and the pair distribution function in crystallography

Keen

2020

Crystallography Reviews

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“…͑5͒. Figure 7 compares our simulation results with experimental data obtained by Waseda, 38 Bosio et al, 39 and Tamura et al [40][41][42] X-ray re-flectivity measurements of surface layering are also available in the literature 43 but this aspect could not be investigated because the Gibbs ensemble calculations do not involve a physical interface.…”

Section: E Pair Distribution Function Predicted By the Effective Potmentioning

confidence: 87%

Molecular simulation of the vapor–liquid coexistence of mercury

Raabe

Sadus

2003

The Journal of Chemical Physics

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The vapor-liquid coexistence properties of mercury are determined from molecular simulation using empirical intermolecular potentials, ab initio two-body potentials, and an effective multibody intermolecular potential. Comparison with experiment shows that pair-interactions alone are inadequate to account for the vapor-liquid coexistence properties of mercury. It is shown that very good agreement between theory and experiment can be obtained by combining an accurate two-body ab initio potential with the addition of an empirically determined multibody contribution. As a consequence of this multibody contribution, we can reliably predict mercury's phase coexistence properties and the heats of vaporization. The pair distribution function of mercury can also be predicted with reasonable accuracy.

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“…It was shown by Bosio et al . and Böcker et al . that a liquid mercury surface can be replaced with a solid α‐mercury lattice model.…”

Section: Simulation Setupmentioning

confidence: 99%

“…A rigid solid mercury surface was used systematically in all our simulations to simplify the simulation setup. It was shown by Bosio et al [24] and Böcker et al [25] that a liquid mercury surface can be replaced with a solid αmercury lattice model. For more details, see section S1, Table S1 and Figure S1 in Supporting Information.…”

Section: Surfacementioning

confidence: 99%

Structures of Peptidic H‐wires at Mercury Surface: Molecular Dynamics Study

et al. 2019

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Biopolymer immobilization strategies, self‐assembly systems and adsorption phenomenon in general are crucial for the development of methods that work on the basis of the surface‐detection principle, including electrochemistry. A mechanistic view into the interaction of biopolymers with electrode surfaces is also important for studying fundamental and dynamic processes such as electron/proton transport. In this sense, the utilization of new approaches for investigating the interfacial behavior of immobilized biomolecular architectures is a permanent focus. Here we use a molecular dynamics (MD) approach to simulate the structural changes and metallic surface interactions of a model 21‐mer peptide of His (H) and Ala (A), A3(HA2)6, a peptidic proton wire (H‐wire). This H‐wire was previously proposed for the electrochemical study of proton transfer at mercury electrodes (Langmuir, 2018, 34, 6997). The rigid solid mercury mono‐atomic layer (α‐mercury lattice model) was used systematically in all our simulations. The calculations were performed in a simulation box with 1, 16 and 32 H‐wire strands attached covalently to the mercury layer via the thiol group of a cysteinamide residue appended to the H‐wire C‐terminus. The internal alpha‐helical configuration of H‐wires was maintained by the presence of 2,2,2‐trifluoroethanol. It was shown that both the surface density of H‐wires and the protonation state of His residues play a decisive role in the structural stability and orientation of the peptide to the surface, whereas the applied voltage only has a mild effect on it, especially in case of 16 and 32 H‐wire strand configurations. The MD simulations presented here could be used for the further investigation of other peptides at metallic surfaces and for electrochemical analyses of structural changes of surface‐attached peptides that depend on their protonation states and other external factors.

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X-ray diffraction study of liquid mercury over temperature range 173 to 473 K

Cited by 65 publications

References 17 publications

Total scattering and the pair distribution function in crystallography

Total scattering and the pair distribution function in crystallography

Molecular simulation of the vapor–liquid coexistence of mercury

Structures of Peptidic H‐wires at Mercury Surface: Molecular Dynamics Study

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