Structure of large noncrystalline Lennard-Jones models
The structure of computer models (100,000 atoms interacting with the Lennard-Jones potential) is analyzed for liquids and amorphous solids at different temperatures. The structural laws of instantaneous and inherent (I and F) structures are compared. Ample information about structural regularities m...
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| Veröffentlicht in: | Journal of structural chemistry 2006-09, Vol.47 (S1), p.S126-S140 |
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| container_end_page | S140 |
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| container_issue | S1 |
| container_start_page | S126 |
| container_title | Journal of structural chemistry |
| container_volume | 47 |
| creator | Naberukhin, Yu. I. Voloshin, V. P. |
| description | The structure of computer models (100,000 atoms interacting with the Lennard-Jones potential) is analyzed for liquids and amorphous solids at different temperatures. The structural laws of instantaneous and inherent (I and F) structures are compared. Ample information about structural regularities may be obtained using Delaunay simplices (DS) as structural elements. Various distributions of the properties of the simplices are considered which allow one to determine the prevailing forms of simplices and their transformations at different temperatures. Percolation analysis is used to describe the spatial arrangement of simplices throughout the model. |
| doi_str_mv | 10.1007/s10947-006-0387-4 |
| format | Article |
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| ispartof | Journal of structural chemistry, 2006-09, Vol.47 (S1), p.S126-S140 |
| issn | 0022-4766 1573-8779 |
| language | eng |
| recordid | cdi_proquest_journals_3092346918 |
| source | SpringerLink Journals - AutoHoldings |
| subjects | Atomic structure Lennard-Jones potential Percolation Structural members |
| title | Structure of large noncrystalline Lennard-Jones models |
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