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×÷ÕߣºXiumei Zhang, Sheldon. Shi, Jun Cao.
ÌâÄ¿£º Elastic properties of cellulose by molecular dynamics simulation.
Applied Mechanics and Materials. 416-417: 1726-1730£¬2013.
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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:

1College of Electromechanical Engineering, Northeast Forestry University, Harbin 150040, China






2Mechanical 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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