MARC details
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| fixed length control field |
02337nam a2200373Ia 4500 |
| 003 - CONTROL NUMBER IDENTIFIER |
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| control field |
MX-MdCICY |
| 005 - DATE AND TIME OF LATEST TRANSACTION |
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| control field |
20250625160148.0 |
| 040 ## - CATALOGING SOURCE |
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| Transcribing agency |
CICY |
| 090 ## - LOCALLY ASSIGNED LC-TYPE CALL NUMBER (OCLC); LOCAL CALL NUMBER (RLIN) |
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| Classification number (OCLC) (R) ; Classification number, CALL (RLIN) (NR) |
B-16300 |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION |
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| fixed length control field |
250602s9999 xx |||||s2 |||| ||und|d |
| 245 10 - TITLE STATEMENT |
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| Title |
A comparative study of two molecular mechanics models based on harmonic potentials |
| 490 0# - SERIES STATEMENT |
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| Volume/sequential designation |
Journal of Applied Physics, 113(6), p.063509, 2013 |
| 520 3# - SUMMARY, ETC. |
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| Summary, etc. |
We show that the two molecular mechanics models, the stick-spiral and the beam models, predict considerably different mechanical properties of materials based on energy equivalence. The difference between the two models is independent of the materials since all parameters of the beam model are obtained from the harmonic potentials. We demonstrate this difference for finite width graphene nanoribbons and a single polyethylene chain comparing results of the molecular dynamics (MD)simulations with harmonic potentials and the finite element method with the beam model. We also find that the difference strongly depends on the loading modes, chirality and width of the graphene nanoribbons, and it increases with decreasing width of the nanoribbons under pure bending condition. The maximum difference of the predicted mechanical properties using the two models can exceed 300 por ciento in different loading modes. Comparing the two models with the MD results of AIREBO potential, we find that the stick-spiral model overestimates and the beam model underestimates the mechanical properties in narrow armchair graphene nanoribbons under pure bending condition. |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM |
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| Topical term or geographic name entry element |
ARMCHAIR GRAPHENE NANORIBBONS |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM |
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| Topical term or geographic name entry element |
BEAM MODEL |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM |
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| Topical term or geographic name entry element |
COMPARATIVE STUDIES |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM |
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| Topical term or geographic name entry element |
ENERGY EQUIVALENCE |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM |
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| Topical term or geographic name entry element |
FINITE WIDTH |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM |
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| Topical term or geographic name entry element |
GRAPHENE NANORIBBONS |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM |
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| Topical term or geographic name entry element |
HARMONIC POTENTIAL |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM |
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| Topical term or geographic name entry element |
LOADING MODES |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM |
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| Topical term or geographic name entry element |
MECHANICAL PROPERTIES OF MATERIALS |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM |
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| Topical term or geographic name entry element |
MOLECULAR DYNAMICS SIMULATIONS |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM |
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| Topical term or geographic name entry element |
POLYETHYLENE CHAINS |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM |
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| Topical term or geographic name entry element |
PURE BENDING |
| 700 12 - ADDED ENTRY--PERSONAL NAME |
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| Personal name |
Zhao, J. |
| 700 12 - ADDED ENTRY--PERSONAL NAME |
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| Personal name |
Wang, L. |
| 700 12 - ADDED ENTRY--PERSONAL NAME |
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| Personal name |
Jiang, J.-W. |
| 700 12 - ADDED ENTRY--PERSONAL NAME |
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| Personal name |
Wang, Z. |
| 700 12 - ADDED ENTRY--PERSONAL NAME |
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| Personal name |
Guo, W. |
| 700 12 - ADDED ENTRY--PERSONAL NAME |
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| Personal name |
Rabczuk, T. |
| 856 40 - ELECTRONIC LOCATION AND ACCESS |
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| Uniform Resource Identifier |
<a href="https://drive.google.com/file/d/1M_Oyf1NMJqZbBG_rzshBR7mx9hPSJdYh/view?usp=drivesdk">https://drive.google.com/file/d/1M_Oyf1NMJqZbBG_rzshBR7mx9hPSJdYh/view?usp=drivesdk</a> |
| Public note |
Para ver el documento ingresa a Google con tu cuenta: @cicy.edu.mx |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) |
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| Source of classification or shelving scheme |
Clasificación local |
| Koha item type |
Documentos solicitados |
