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fly771125: 金币+5, ★★★★★最佳答案 2014-02-10 16:28:57
jssxh: 金币+2, 检索EPI+1, 谢谢参与，请继续关注本版块！ 2014-02-11 09:22:53
EI检索到了
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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