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fly771125(è¾è¾´ú·¢): ½ð±Ò+5, Thanks very much 2013-11-22 12:19:16
fly771125(è¾è¾´ú·¢): ½ð±Ò+5, Thanks very much 2013-11-22 12:19:16
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Accession number: 20134416920960 Title: Elastic properties of cellulose by molecular dynamics simulation Authors: Zhang, Xiu Mei1 ; Shi, Sheldon Q.2 ; Cao, Jun1 Author affiliation: 1 College of Electromechanical Engineering, Northeast Forestry University, Harbin 150040, China 2 Mechanical and Energy Engineering, University of North Texas, Denton, TX 76207, United States Source title: Applied Mechanics and Materials Abbreviated source title: Appl. Mech. Mater. Volume: 416-417 Monograph title: Linear Drives for Industry Applications IX Issue date: 2013 Publication year: 2013 Pages: 1726-1730 Language: English ISSN: 16609336 E-ISSN: 16627482 ISBN-13: 9783037858639 Document type: Conference article (CA) Conference name: 9th International Symposium on Linear Drives for Industry Applications, LDIA 2013 Conference date: July 7, 2013 - July 10, 2013 Conference location: Hangzhou, China Conference code: 100437 Sponsor: Zhejiang University; Linear Machines Institute of China Electrotechnical Society (CES); Institute of Electrical Engineering of Chinese Academy of Science Publisher: Trans Tech Publications Ltd, Kreuzstrasse 10, Zurich-Durnten, CH-8635, Switzerland Abstract: Molecular dynamics (MD) simulations were performed on molecular models of cellulose represented by two crystalline samples and amorphous samples. Simulated elastic properties and structures of each cellulose model were studied by MD simulations with the reactive force field and compared against experimental data for corresponding sample. The simulation boxes in stretch provide the materials elasticity. When there is a strain, the energy increases and internal stresses were built up within the supercell. The elastic moduli of amorphous and crystalline cellulose were comparable to the literature value. The calculated results had negligible difference with the experimentally measured parameters that indicated that the initial structures were stable using the ReaxFF. © (2013) Trans Tech Publications, Switzerland. Number of references: 13 Main heading: Cellulose Controlled terms: Computer simulation - Crystalline materials - Digital storage - Elastic moduli - Elasticity - Industrial applications - Molecular dynamics Uncontrolled terms: Amorphous samples - Crystalline cellulose - Crystalline samples - Elastic properties - Initial structures - Measured parameters - Molecular dynamics simulations - Reactive force field Classification code: 951 Materials Science - 933.1 Crystalline Solids - 913 Production Planning and Control; Manufacturing - 815.1.1 Organic Polymers - 801.4 Physical Chemistry - 723.5 Computer Applications - 722.1 Data Storage, Equipment and Techniques - 422 Strength of Building Materials; Test Equipment and Methods - 421 Strength of Building Materials; Mechanical Properties DOI: 10.4028/www.scientific.net/AMM.416-417.1726 Database: Compendex Compilation and indexing terms, © 2013 Elsevier Inc. |
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