Molecular dynamics studies of the transient nucleation regime in the freezing of (RbCl) 108 clusters
The freezing of supercooled liquids in the transient period before a steady state of nucleation is attained has been the subject of a number of theoretical treatments. To our knowledge, no published experimental studies or computer simulations have been carried out in sufficient detail to test defin...
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| Published in | Journal of solid state chemistry Vol. 177; no. 4; pp. 1529 - 1534 |
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| Main Authors | , |
| Format | Journal Article |
| Language | English |
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01.04.2004
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| Abstract | The freezing of supercooled liquids in the transient period before a steady state of nucleation is attained has been the subject of a number of theoretical treatments. To our knowledge, no published experimental studies or computer simulations have been carried out in sufficient detail to test definitively the behavior predicted by the various theories. The present molecular dynamics (MD) simulation of 375 nucleation events in small, liquid RbCl clusters, however, yields a reasonably accurate account of the transient region. Despite published criticisms of a 1969 treatment by Kashchiev, it turns out that the behavior observed in the present study agrees with that predicted by Kashchiev. The study also obtains a much more accurate nucleation rate and time lag than reported for MD studies of RbCl previously published in this journal. In addition, it provides estimates of the solid–liquid interfacial free energy and the Grànàsy thickness of the diffuse solid–liquid interface. |
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| AbstractList | The freezing of supercooled liquids in the transient period before a steady state of nucleation is attained has been the subject of a number of theoretical treatments. To our knowledge, no published experimental studies or computer simulations have been carried out in sufficient detail to test definitively the behavior predicted by the various theories. The present molecular dynamics (MD) simulation of 375 nucleation events in small, liquid RbCl clusters, however, yields a reasonably accurate account of the transient region. Despite published criticisms of a 1969 treatment by Kashchiev, it turns out that the behavior observed in the present study agrees with that predicted by Kashchiev. The study also obtains a much more accurate nucleation rate and time lag than reported for MD studies of RbCl previously published in this journal. In addition, it provides estimates of the solid–liquid interfacial free energy and the Grànàsy thickness of the diffuse solid–liquid interface. |
| Author | Bartell, Lawrence S. Huang, Jinfan |
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| Cites_doi | 10.1021/jp020382q 10.1209/0295-5075/24/2/008 10.1006/jssc.2001.9115 10.1021/j100038a061 10.1063/1.1747247 10.1021/jp961014n 10.1063/1.1531614 10.1021/jp0142381 10.1088/0022-3719/9/18/007 10.1006/jssc.2002.9529 10.1016/0039-6028(69)90055-7 10.1063/1.445731 10.1016/S0169-8095(02)00147-3 10.1021/j100004a005 10.1063/1.1699435 10.1016/0022-3697(64)90160-X 10.1103/PhysRevB.32.7299 10.1021/jp013426o 10.1063/1.1747055 10.1016/S0022-2860(01)00543-9 10.1021/jp022237i 10.1002/9783527619825 |
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| Keywords | Transient nucleation Rubidium chloride clusters Interfacial properties Freezing Inorganic compounds Nucleation Scattering Digital simulation Transition element compounds Molecular dynamics method Theoretical study Cluster Binary compounds Free energy Thickness Interfaces Kinetics Rubidium chlorides |
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| Snippet | The freezing of supercooled liquids in the transient period before a steady state of nucleation is attained has been the subject of a number of theoretical... |
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| SubjectTerms | Condensed matter: structure, mechanical and thermal properties Equations of state, phase equilibria, and phase transitions Exact sciences and technology Freezing General studies of phase transitions Interfacial properties Nucleation Physics Rubidium chloride clusters Solid surfaces and solid-solid interfaces Surface energy; thermodynamic properties Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties) Transient nucleation |
| Title | Molecular dynamics studies of the transient nucleation regime in the freezing of (RbCl) 108 clusters |
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