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ÌâÄ¿£ºElastic Properties of Cellulose by Molecular Dynamics Simulation
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Citation        Xiu Mei Zhang et al., 2013, Applied Mechanics and Materials, 416-417, 1726
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fly771125(è¾è¾´ú·¢): ½ð±Ò+5, Thanks very much 2013-11-22 12:19:16
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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