Experimental and Theoretical Study of Azimuth Angle and Polarization Dependences of Sum-Frequency-Generation Vibrational Spectral Features of Uniaxially Aligned Cellulose Crystals
Abstract
Comprehensive interpretation of vibrational sum-frequency-generation (SFG) spectroscopic features of SFG-active nanodomains interspersed in amorphous bulk requires the knowledge of nonlinear susceptibility, χijk(2), of the SFG-active phase as a function of its spatial arrangement in the bulk as well as the polarizations of the probe lights. Our work reports the full analysis of the azimuth angle and polarization dependence of SFG signals from a control sample consisting of uniaxially aligned cellulose Iβ crystals. The χijk(2) terms of cellulose were estimated from quantum mechanics calculations using time-dependent density functional theory (TD-DFT), and a simple structural model was built with truncated glucose dimers. The theoretical azimuth angle and polarization dependences of characteristic CH/CH2 and OH stretch modes of cellulose were compared with the experimentally observed trends. These comparisons revealed that the relative polarity of crystallites within the SFG coherence length, the random quasi phase-matching of polycrystalline domains, and the preferential packing of crystallites in the bulk play important roles governing the spectral features. Compared to that of small molecules, the difference between chiral and achiral responses in SFG spectra is more difficult to confirm because of the inhomogeneous distribution of crystallites in the bulk sample.
- Authors:
-
[2];
[1];
[1]
- Pennsylvania State Univ., University Park, PA (United States)
- Fudan Univ., Shanghai (China)
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Center for Lignocellulose Structure and Formation (CLSF)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Biological and Environmental Research (BER)
- OSTI Identifier:
- 1469823
- Grant/Contract Number:
- SC0001090
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry. C
- Additional Journal Information:
- Journal Volume: 121; Journal Issue: 34; Related Information: CLSF partners with Pennsylvania State University (lead); North Carolina State University; University of Rhode Island; Virginia Tech University; Journal ID: ISSN 1932-7447
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 59 BASIC BIOLOGICAL SCIENCES
Citation Formats
Chen, Xing, Lee, Christopher M., Wang, Hong-Fei, Jensen, Lasse, and Kim, Seong H. Experimental and Theoretical Study of Azimuth Angle and Polarization Dependences of Sum-Frequency-Generation Vibrational Spectral Features of Uniaxially Aligned Cellulose Crystals. United States: N. p., 2017.
Web. doi:10.1021/acs.jpcc.7b03037.
Chen, Xing, Lee, Christopher M., Wang, Hong-Fei, Jensen, Lasse, & Kim, Seong H. Experimental and Theoretical Study of Azimuth Angle and Polarization Dependences of Sum-Frequency-Generation Vibrational Spectral Features of Uniaxially Aligned Cellulose Crystals. United States. https://doi.org/10.1021/acs.jpcc.7b03037
Chen, Xing, Lee, Christopher M., Wang, Hong-Fei, Jensen, Lasse, and Kim, Seong H. Fri .
"Experimental and Theoretical Study of Azimuth Angle and Polarization Dependences of Sum-Frequency-Generation Vibrational Spectral Features of Uniaxially Aligned Cellulose Crystals". United States. https://doi.org/10.1021/acs.jpcc.7b03037. https://www.osti.gov/servlets/purl/1469823.
@article{osti_1469823,
title = {Experimental and Theoretical Study of Azimuth Angle and Polarization Dependences of Sum-Frequency-Generation Vibrational Spectral Features of Uniaxially Aligned Cellulose Crystals},
author = {Chen, Xing and Lee, Christopher M. and Wang, Hong-Fei and Jensen, Lasse and Kim, Seong H.},
abstractNote = {Comprehensive interpretation of vibrational sum-frequency-generation (SFG) spectroscopic features of SFG-active nanodomains interspersed in amorphous bulk requires the knowledge of nonlinear susceptibility, χijk(2), of the SFG-active phase as a function of its spatial arrangement in the bulk as well as the polarizations of the probe lights. Our work reports the full analysis of the azimuth angle and polarization dependence of SFG signals from a control sample consisting of uniaxially aligned cellulose Iβ crystals. The χijk(2) terms of cellulose were estimated from quantum mechanics calculations using time-dependent density functional theory (TD-DFT), and a simple structural model was built with truncated glucose dimers. The theoretical azimuth angle and polarization dependences of characteristic CH/CH2 and OH stretch modes of cellulose were compared with the experimentally observed trends. These comparisons revealed that the relative polarity of crystallites within the SFG coherence length, the random quasi phase-matching of polycrystalline domains, and the preferential packing of crystallites in the bulk play important roles governing the spectral features. Compared to that of small molecules, the difference between chiral and achiral responses in SFG spectra is more difficult to confirm because of the inhomogeneous distribution of crystallites in the bulk sample.},
doi = {10.1021/acs.jpcc.7b03037},
journal = {Journal of Physical Chemistry. C},
number = 34,
volume = 121,
place = {United States},
year = {Fri Aug 04 00:00:00 EDT 2017},
month = {Fri Aug 04 00:00:00 EDT 2017}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 20 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Natural-based plasticizers and biopolymer films: A review
journal, March 2011
- Vieira, Melissa Gurgel Adeodato; da Silva, Mariana Altenhofen; dos Santos, Lucielen Oliveira
- European Polymer Journal, Vol. 47, Issue 3
Charge Storage Capacity of Renewable Biopolymer/Conjugated Polymer Interpenetrating Networks Enhanced by Electroactive Dopants
journal, August 2013
- Nagaraju, D. H.; Rebis, Tomasz; Gabrielsson, Roger
- Advanced Energy Materials, Vol. 4, Issue 1
Chitin metabolism in insects: structure, function and regulation of chitin synthases and chitinases
journal, December 2003
- Merzendorfer, H.
- Journal of Experimental Biology, Vol. 206, Issue 24
Silk tape nanostructure and silk gland anatomy of trichoptera
journal, September 2011
- Ashton, Nicholas N.; Taggart, Daniel S.; Stewart, Russell J.
- Biopolymers, Vol. 97, Issue 6
Collagen‐based biomaterials for wound healing
journal, May 2014
- Chattopadhyay, Sayani; Raines, Ronald T.
- Biopolymers, Vol. 101, Issue 8
Chitin and Chitosan: Functional Biopolymers from Marine Crustaceans
journal, March 2006
- Kurita, Keisuke
- Marine Biotechnology, Vol. 8, Issue 3
Does cellulose II exist in native alga cell walls? Cellulose structure of Derbesia cell walls studied with SFG, IR and XRD
journal, October 2015
- Park, Yong Bum; Kafle, Kabindra; Lee, Christopher M.
- Cellulose, Vol. 22, Issue 6
Cellulose produced by Gluconacetobacter xylinus strains ATCC 53524 and ATCC 23768: Pellicle formation, post-synthesis aggregation and fiber density
journal, November 2015
- Lee, Christopher M.; Gu, Jin; Kafle, Kabindra
- Carbohydrate Polymers, Vol. 133
Characterization of polymer materials based on structure analyses of vicinal water
journal, September 2015
- Kitano, Hiromi
- Polymer Journal, Vol. 48, Issue 1
Recent Advances in Biopolymers and Biopolymer-Based Nanocomposites for Food Packaging Materials
journal, May 2012
- Tang, X. Z.; Kumar, P.; Alavi, S.
- Critical Reviews in Food Science and Nutrition, Vol. 52, Issue 5
Current issues in research on structure–property relationships in polymer nanocomposites
journal, July 2010
- Jancar, J.; Douglas, J. F.; Starr, F. W.
- Polymer, Vol. 51, Issue 15
Surface properties probed by second-harmonic and sum-frequency generation
journal, February 1989
- Shen, Y. R.
- Nature, Vol. 337, Issue 6207
Interpreting nonlinear optics of biopolymer assemblies: Finding a hook
journal, November 2008
- Gualtieri, Ellen J.; Haupert, Levi M.; Simpson, Garth J.
- Chemical Physics Letters, Vol. 465, Issue 4-6
S TUDIES OF P OLYMER S URFACES BY S UM F REQUENCY G ENERATION V IBRATIONAL S PECTROSCOPY
journal, October 2002
- Chen, Zhan; Shen, Y. R.; Somorjai, Gabor A.
- Annual Review of Physical Chemistry, Vol. 53, Issue 1
Sum Frequency Generation Vibrational Spectroscopy Studies on Molecular Conformation and Orientation of Biological Molecules at Interfaces
journal, February 2005
- Chen, Xiaoyun; Clarke, Matthew L.; Wang, Jie
- International Journal of Modern Physics B, Vol. 19, Issue 04
Vibrational sum frequency generation (SFG) spectroscopic study of crystalline cellulose in biomass
conference, September 2013
- Kim, Seong H.; Lee, Christopher M.; Kafle, Kabindra
- SPIE Optical Engineering + Applications, SPIE Proceedings
Cellulose polymorphism study with sum-frequency-generation (SFG) vibration spectroscopy: identification of exocyclic CH2OH conformation and chain orientation
journal, April 2013
- Lee, Christopher M.; Mittal, Ashutosh; Barnette, Anna L.
- Cellulose, Vol. 20, Issue 3
Sum-Frequency-Generation Vibration Spectroscopy and Density Functional Theory Calculations with Dispersion Corrections (DFT-D2) for Cellulose Iα and Iβ
journal, May 2013
- Lee, Christopher M.; Mohamed, Naseer M. A.; Watts, Heath D.
- The Journal of Physical Chemistry B, Vol. 117, Issue 22
Vibrational sum-frequency-generation (SFG) spectroscopy study of the structural assembly of cellulose microfibrils in reaction woods
journal, June 2014
- Kafle, Kabindra; Shi, Rui; Lee, Christopher M.
- Cellulose, Vol. 21, Issue 4
Probing crystal structure and mesoscale assembly of cellulose microfibrils in plant cell walls, tunicate tests, and bacterial films using vibrational Sum Frequency Generation (SFG) spectroscopy
journal, January 2014
- Lee, Christopher M.; Kafle, Kabindra; Park, Yong Bum
- Physical Chemistry Chemical Physics, Vol. 16, Issue 22
Effects of Delignification on Crystalline Cellulose in Lignocellulose Biomass Characterized by Vibrational Sum Frequency Generation Spectroscopy and X-ray Diffraction
journal, May 2015
- Kafle, Kabindra; Lee, Christopher M.; Shin, Heenae
- BioEnergy Research, Vol. 8, Issue 4
Comprehensive analysis of cellulose content, crystallinity, and lateral packing in Gossypium hirsutum and Gossypium barbadense cotton fibers using sum frequency generation, infrared and Raman spectroscopy, and X-ray diffraction
journal, January 2015
- Lee, Christopher M.; Kafle, Kabindra; Belias, David W.
- Cellulose, Vol. 22, Issue 2
Vibrational spectral signatures of crystalline cellulose using high resolution broadband sum frequency generation vibrational spectroscopy (HR-BB-SFG-VS)
journal, March 2015
- Zhang, Libing; Lu, Zhou; Velarde, Luis
- Cellulose, Vol. 22, Issue 3
Vibrational Sum-Frequency Scattering for Detailed Studies of Collagen Fibers in Aqueous Environments
journal, September 2014
- Johansson, Patrik K.; Koelsch, Patrick
- Journal of the American Chemical Society, Vol. 136, Issue 39
Selective Detection of Crystalline Cellulose in Plant Cell Walls with Sum-Frequency-Generation (SFG) Vibration Spectroscopy
journal, July 2011
- Barnette, Anna L.; Bradley, Laura C.; Veres, Brandon D.
- Biomacromolecules, Vol. 12, Issue 7
Characterization of Starch Polymorphic Structures Using Vibrational Sum Frequency Generation Spectroscopy
journal, February 2014
- Kong, Lingyan; Lee, Christopher; Kim, Seong H.
- The Journal of Physical Chemistry B, Vol. 118, Issue 7
Absence of Sum Frequency Generation in Support of Orthorhombic Symmetry of α-Chitin
journal, September 2016
- Ogawa, Yu; Lee, Christopher M.; Nishiyama, Yoshiharu
- Macromolecules, Vol. 49, Issue 18
Highly efficient broadband sum-frequency generation in the visible wavelength range
journal, January 2014
- Cankaya, Huseyin; Calendron, Anne-Laure; Suchowski, Haim
- Optics Letters, Vol. 39, Issue 10
Sum Frequency Vibrational Spectroscopy: The Molecular Origins of the Optical Second-Order Nonlinearity of Collagen
journal, December 2007
- Rocha-Mendoza, Israel; Yankelevich, Diego R.; Wang, Mingshi
- Biophysical Journal, Vol. 93, Issue 12
Polarization-Sensitive Sum-Frequency Generation Microscopy of Collagen Fibers
journal, February 2015
- Han, Yang; Hsu, Julie; Ge, Nien-Hui
- The Journal of Physical Chemistry B, Vol. 119, Issue 8
Effects of Plant Cell Wall Matrix Polysaccharides on Bacterial Cellulose Structure Studied with Vibrational Sum Frequency Generation Spectroscopy and X-ray Diffraction
journal, May 2014
- Park, Yong Bum; Lee, Christopher M.; Kafle, Kabindra
- Biomacromolecules, Vol. 15, Issue 7
Cellulose synthase complexes act in a concerted fashion to synthesize highly aggregated cellulose in secondary cell walls of plants
journal, September 2016
- Li, Shundai; Bashline, Logan; Zheng, Yunzhen
- Proceedings of the National Academy of Sciences, Vol. 113, Issue 40
Coherent and incoherent SHG in fibrillar cellulose matrices
journal, January 2007
- Nadiarnykh, Oleg; LaComb, Ronald B.; Campagnola, Paul J.
- Optics Express, Vol. 15, Issue 6
Phase matching considerations in second harmonic generation from tissues: Effects on emission directionality, conversion efficiency and observed morphology
journal, April 2008
- LaComb, Ronald; Nadiarnykh, Oleg; Townsend, Sallie S.
- Optics Communications, Vol. 281, Issue 7
Dependence of Sum Frequency Generation (SFG) Spectral Features on the Mesoscale Arrangement of SFG-Active Crystalline Domains Interspersed in SFG-Inactive Matrix: A Case Study with Cellulose in Uniaxially Aligned Control Samples and Alkali-Treated Secondary Cell Walls of Plants
journal, May 2017
- Makarem, Mohamadamin; Sawada, Daisuke; O’Neill, Hugh M.
- The Journal of Physical Chemistry C, Vol. 121, Issue 18
Crystal Structure and Hydrogen-Bonding System in Cellulose Iβ from Synchrotron X-ray and Neutron Fiber Diffraction
journal, August 2002
- Nishiyama, Yoshiharu; Langan, Paul; Chanzy, Henri
- Journal of the American Chemical Society, Vol. 124, Issue 31
Crystal Structure and Hydrogen Bonding System in Cellulose I α from Synchrotron X-ray and Neutron Fiber Diffraction
journal, November 2003
- Nishiyama, Yoshiharu; Sugiyama, Junji; Chanzy, Henri
- Journal of the American Chemical Society, Vol. 125, Issue 47
Characterization of crystalline cellulose in biomass: Basic principles, applications, and limitations of XRD, NMR, IR, Raman, and SFG
journal, October 2013
- Kim, Seong H.; Lee, Christopher M.; Kafle, Kabindra
- Korean Journal of Chemical Engineering, Vol. 30, Issue 12
Multimodal Broadband Vibrational Sum Frequency Generation (MM-BB-V-SFG) Spectrometer and Microscope
journal, December 2015
- Lee, Christopher M.; Kafle, Kabindra; Huang, Shixin
- The Journal of Physical Chemistry B, Vol. 120, Issue 1
Dissociative Binding of Carboxylic Acid Ligand on Nanoceria Surface in Aqueous Solution: A Joint In Situ Spectroscopic Characterization and First-Principles Study
journal, November 2013
- Lu, Zhou; Karakoti, Ajay; Velarde, Luis
- The Journal of Physical Chemistry C, Vol. 117, Issue 46
Quantum Mechanical Calculations of Vibrational Sum-Frequency-Generation (SFG) Spectra of Cellulose: Dependence of the CH and OH Peak Intensity on the Polarity of Cellulose Chains within the SFG Coherence Domain
journal, December 2016
- Lee, Christopher M.; Chen, Xing; Weiss, Philip A.
- The Journal of Physical Chemistry Letters, Vol. 8, Issue 1
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010
- Valiev, M.; Bylaska, E. J.; Govind, N.
- Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489
Quantum Chemical Calculation of Raman Intensities for Large Molecules: The Photoisomerization of [{Fe‘S 4 ’(PR 3 )} 2 (N 2 H 2 )] (‘S 4 ’ 2− = 1,2-bis(2-Mercaptophenylthio)-Ethane(2−))
journal, February 2003
- Reiher, M.; Neugebauer, J.; Hess, B. A.
- Zeitschrift für Physikalische Chemie, Vol. 217, Issue 2-2003
Second harmonic generation from the surface of centrosymmetric particles in bulk solution
journal, August 1996
- Wang, H.; Yan, E. C. Y.; Borguet, E.
- Chemical Physics Letters, Vol. 259, Issue 1-2
A Unified Treatment of Selection Rules and Symmetry Relations for Sum-Frequency and Second Harmonic Spectroscopies
journal, March 2004
- Moad, Andrew J.; Simpson, Garth J.
- The Journal of Physical Chemistry B, Vol. 108, Issue 11
Random quasi-phase-matching in bulk polycrystalline isotropic nonlinear materials
journal, November 2004
- Baudrier-Raybaut, M.; Haïdar, R.; Kupecek, Ph.
- Nature, Vol. 432, Issue 7015
Quantitative Sum-Frequency Generation Vibrational Spectroscopy of Molecular Surfaces and Interfaces: Lineshape, Polarization, and Orientation
journal, April 2015
- Wang, Hong-Fei; Velarde, Luis; Gan, Wei
- Annual Review of Physical Chemistry, Vol. 66, Issue 1
Progressive structural changes of Avicel, bleached softwood and bacterial cellulose during enzymatic hydrolysis
journal, October 2015
- Kafle, Kabindra; Shin, Heenae; Lee, Christopher M.
- Scientific Reports, Vol. 5, Issue 1
Correlations of Apparent Cellulose Crystallinity Determined by XRD, NMR, IR, Raman, and SFG Methods
book, January 2015
- Lee, Christopher; Dazen, Kevin; Kafle, Kabindra
- Advances in Polymer Science
Discovery of Cellulose Surface Layer Conformation by Nonlinear Vibrational Spectroscopy
journal, March 2017
- Zhang, Libing; Fu, Li; Wang, Hong-fei
- Scientific Reports, Vol. 7, Issue 1
Sum-frequency generation from an isotropic chiral medium
journal, January 1998
- Yang, Pao-Keng; Huang, Jung Y.
- Journal of the Optical Society of America B, Vol. 15, Issue 6
Optical second-harmonic scattering from cylindrical particles
journal, November 2008
- Dadap, Jerry Icban
- Physical Review B, Vol. 78, Issue 20
Cellulose microfibril orientation in onion (Allium cepa L.) epidermis studied by atomic force microscopy (AFM) and vibrational sum frequency generation (SFG) spectroscopy
journal, December 2013
- Kafle, Kabindra; Xi, Xiaoning; Lee, Christopher M.
- Cellulose, Vol. 21, Issue 2
The jiaoyao1 Mutant Is an Allele of korrigan1 That Abolishes Endoglucanase Activity and Affects the Organization of Both Cellulose Microfibrils and Microtubules in Arabidopsis
journal, June 2014
- Lei, Lei; Zhang, Tian; Strasser, Richard
- The Plant Cell, Vol. 26, Issue 6
Optical activity of anisotropic achiral surfaces
journal, January 1998
- Verbiest, Thierry; Kauranen, Martti; Persoons, André
- Journal of the Optical Society of America B, Vol. 15, Issue 1
Molecular Origins of the Remarkable Chiral Sensitivity of Second-Order Nonlinear Optics
journal, September 2004
- Simpson, Garth J.
- ChemPhysChem, Vol. 5, Issue 9
Wetting effect on optical sum frequency generation (SFG) spectra of d-glucose, d-fructose, and sucrose
journal, March 2015
- Hieu, Hoang Chi; Li, Hongyan; Miyauchi, Yoshihiro
- Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 138
Works referencing / citing this record:
Probing cellulose structures with vibrational spectroscopy
journal, January 2019
- Makarem, Mohamadamin; Lee, Christopher M.; Kafle, Kabindra
- Cellulose, Vol. 26, Issue 1