Diffraction studies of clusters generated in supersonic flow

Bartell, Lawrence S.

doi:10.1021/cr00073a001

Cited by 94 publications

(35 citation statements)

References 30 publications

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“…Numerical tests for Argon and Neon clusters have shown that it is applicable for classical and quantum mechanical systems. From (12) we infer that this computational technique is quite useful even in experimental situations with broad distributions of cluster sizes.…”

Section: Resultsmentioning

confidence: 95%

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Temperature measurement from scattering spectra of clusters: theoretical treatment

Heinze

Borrmann

Stamerjohanns

et al. 1997

Z Phys D - Atoms, Molecules and Clusters

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Scattering spectra from X-ray, electron or neutron diffraction experiments are sufficient to describe the phase behaviour of noble gas clusters and to determine their temperature. Using classical Monte Carlo simulations combined with optimized data analysis and Path Integral Monte Carlo calculations as "idealized experiments" we obtain scattering spectra of Ar-and Ne-clusters. Starting from the classical and quantum mechanical hypervirial theorems we devise a method to estimate the temperature and the caloric curves (which describe the phase behaviour of the noble gas clusters) directly from these scattering spectra using an interatomic potential function as input. As applications we studied for Ar-clusters the effect of different model potentials on the temperature estimate thus contributing to the intricate question of what experimentally is the temperature of an isolated cluster. For Ne-clusters we investigate the differences between classical and quantum mechanical treatment.

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Section: Resultsmentioning

confidence: 95%

“…Here the x i denote particle positions and f (s) is the atomic structure factor. This function can be determined experimentally and is tabulated for most cases [12]. The pair correlation function is the probability distribution of all possible 2-particle distances r in the clusters.…”

Section: Theoretical Methodsmentioning

confidence: 99%

Temperature measurement from scattering spectra of clusters: theoretical treatment

Heinze

Borrmann

Stamerjohanns

et al. 1997

Z Phys D - Atoms, Molecules and Clusters

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show abstract

“…Experimental evidence for solid and liquid forms of clusters began to appear soon thereafter [18][19][20][21]. At that time, simply demonstrating the existence of the two phase-like forms for small clusters was a primary goal.…”

Section: Observations Of Apparent Violationsmentioning

confidence: 99%

The Phase Rule: Beyond Myopia to Understanding

Berry

Smirnov

2011

Structure and Bonding

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The Gibbs phase rule relating the number of degrees of freedom f of a system to the number of components c and the number of coexisting phases p is a central, universally used relation, expressed by what is probably the simplest formula in the natural sciences, f ¼ c À p + 2. Research into the behavior of small systems, notably atomic clusters, has shown in recent years that the phase rule is not as all-encompassing as is often assumed. Small systems can show coexistence of two or more phases in thermodynamic equilibrium over bands of temperature and pressure (with no other forces acting on them). The basis of this apparent violation of the phase rule, seeming almost like violation of a scientific law, is in reality entirely understandable, consistent with the laws of thermodynamics, and even allows one to estimate the upper size limit of any particular system for which such apparent violation could be observed.

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“…113 However, water always nucleates to ice Ic in preference to ice Ih from high pressure ices when decompressed at low temperature 114 or from liquid state to an ice cluster. 115 In Fig. 23, the free energies (a) and energies (b) for both ice Ih and Ic to 273 K are plotted against temperature.…”

Section: Thermodynamic Properties Of Icesmentioning

confidence: 99%

Theoretical Studies on the Structure and Dynamics of Water, Ice, and Clathrate Hydrate

Tanaka¹,

Koga²

2006

Bulletin of the Chemical Society of Japan

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We have investigated various anomalous properties of water such as the divergent character of the thermodynamic functions and liquid-liquid transition in supercooled water, the phase behaviors of water and new ices in nanoscale confinement, the thermodynamic stability of clathrate hydrates over a wide range of pressure, and anomalous thermodynamic and structural properties of ices. These are studied by some theoretical calculations and Monte Carlo/molecular dynamics computer simulations. It is demonstrated that the potential energy surface and the connectivity of supercooled water are keys to understand why liquid-liquid transition can take place in deeply supercooled water. A tetrahedral coordination of water is preserved even in extreme confinements, forming tubule ice and bilayer crystalline (or amorphous) ice, although the heavy stress makes the bond angles and lengths different from the ideal values. Thermodynamic stability of clathrate hydrates, including double occupancy, is more accurately predicted by considering the host-guest coupling and other factors. The negative thermal expansivity and the change in slope of the Debye-Waller factor of ice are explained with a simple model of water.

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Diffraction studies of clusters generated in supersonic flow

Cited by 94 publications

References 30 publications

Temperature measurement from scattering spectra of clusters: theoretical treatment

Temperature measurement from scattering spectra of clusters: theoretical treatment

The Phase Rule: Beyond Myopia to Understanding

Theoretical Studies on the Structure and Dynamics of Water, Ice, and Clathrate Hydrate

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