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United States Department of Agriculture

Agricultural Research Service

Research Project: Influence of Structure and Moisture on Cotton Fiber Properties

Location: Cotton Structure and Quality Research

Title: Calculations of Young's moduli for cellulose Iß

Authors
item Santiago Cintron, Michael
item Johnson, Glenn
item French, Alfred

Submitted to: National Cotton Council Beltwide Cotton Conference
Publication Type: Proceedings
Publication Acceptance Date: February 15, 2011
Publication Date: April 25, 2011
Citation: Santiago Cintron, M., Johnson, G.P., French, A.D. 2011. Calculations of Young's moduli for cellulose Iß. Proceedings of the National Cotton Council Beltwide Cotton Conference,January 4-7,2010,Atlanta,Georgia. p. 1405-1409.

Interpretive Summary: Young's modulus is a measure of a material’s resistance to deformation as the material is forced to elongate. Modulus values for cotton can be determined by performing tension tests experiments on cotton fibers or, as in this study, by stretching molecular models in a computer program. However, reported experimental and calculated values show large ranges. Herein we present a series of modulus estimations that used computer programs with molecular mechanics (MM) and quantum mechanics (QM) functions. Calculations were performed on a series of short cellulose Iß models, the more abundant form of cellulose found in cotton fibers. Computer -based computations with a short (2 sugar units) cellulose model and an analogue incapable of making hydrogen bonds revealed a considerable contribution of intramolecular forces to the modulus of cellulose. Calculations with longer cellulose chains models (10 sugar units) resulted in a modulus value comparable to reported values for cellulose crystals.

Technical Abstract: Young's modulus is a measure of a material’s resistance to deformation as the material is forced to elongate. Modulus values for cotton can be determined by performing tension tests experiments on cotton fibers or, as in this study, by stretching molecular models in a computer program. However, reported experimental and calculated values show large ranges. Herein we present a series of modulus estimations that used computer programs with molecular mechanics (MM) and quantum mechanics (QM) functions. Calculations were performed on a series of short cellulose Iß models, the more abundant form of cellulose found in cotton fibers. Computer -based computations with a short (2 sugar units) cellulose model and an analogue incapable of making hydrogen bonds revealed a considerable contribution of intramolecular forces to the modulus of cellulose. Calculations with longer cellulose chains models (10 sugar units) resulted in a modulus value comparable to reported values for cellulose crystals.

Last Modified: 7/24/2014
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