Fluorine 1s correlation states in the photoionization of hydrogen fluoride: Experiment and theory
The x-ray photoemission spectrum of the F 1s region of gaseous HF was measured using Al K1,2 radiation. Several satellite (''shakeup'') peaks were observed at ~25–35 eV higher binding energy tha...
The x-ray photoemission spectrum of the F 1s region of gaseous HF was measured using Al K1,2 radiation. Several satellite (''shakeup'') peaks were observed at ~25–35 eV higher binding energy tha...
Resonant exchange of rotational energy and the thermal conductivity of gases
The impact theory of Raman line broadening is used to estimate the influence of resonant exchange of rotational energy on the thermal conductivity of gases composed of molecules possessing an axis of ...
The impact theory of Raman line broadening is used to estimate the influence of resonant exchange of rotational energy on the thermal conductivity of gases composed of molecules possessing an axis of ...
Crystal nucleation in a three-dimensional Lennard-Jones system: A molecular dynamics study
J. Chem. Phys. 64, 3699 (1976); doi:10.1063/1.432681
Issue Date: 1 May 1976
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We have observed crystal nucleation in a Lennard-Jones fluid by molecular dynamics. In a 108-particle system cooled slowly below its triple point, crystallization occurs at kT/
=0.50 and 0.57 for densities N
3/V =0.90 and 0.91, respectively. For larger systems (256 and 500 particles) crystallization has also been achieved. The supercooling limit decreases with increasing system size. These results are compatible with classical nucleation theory.
The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
=0.50 and 0.57 for densities N3/V =0.90 and 0.91, respectively. For larger systems (256 and 500 particles) crystallization has also been achieved. The supercooling limit decreases with increasing system size. These results are compatible with classical nucleation theory.
The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
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REFERENCES (11)
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- W. G. Hoover, S. G. Gray, and K. W. Johnson, J. Chem. Phys. 55, 1128 (1971), have shown in a Monte Carlo study that, with a sufficiently soft potential, a 32-particle system can crystallize. No crystallization was observed on systems with potentials stiffer than r−6, nor with more than 32 particles.
- F. W. deWette, R. E. Allen, D. S. Hughes, and A. Rahman,
Phys. Lett. A 29, 548 (1969) . - P. L. Fehder, J. Chem. Phys. 52, 791 (1970).
- F. Tsien and J. P. Valleau,
Mol. Phys. 27, 177 (1974) . The referee has pointed out that this was not a high-temperature study, for the solid-liquid transition was observed. However, because this work used the Monte Carlo method rather than molecular dynamics, it could not exhibit the nucleation process. - A. Rahman, M. J. Mandell, and J. P. McTague, J. Chem. Phys. 64, 1564 (1976).
- W. B. Streett, H. J. Raveche, and R. D. Mountain, J. Chem. Phys. 61, 1960 (1974).
- J. Frenkel, Kinetic Theory of Liquids (Dover, New York, 1955), Chap. VII, Sec. 6.
- S. Ono and S. Kondo, Handbuch der Physik, edited by S. Flügge (Springer-Verlag, Berlin 1960), Vol. X.
- A detailed discussion of the application of nucleation theory to condensed phases appears in J. W. Christian, Theory of Transformations in Metals And Alloys (Pergamon, New York, 1965).
- H. Reiss, J. Chem. Phys. 18, 996 (1950).
- F. Spaepen,
Acta Metall. 23, 729 (1975) .
