Simulation Analysis of the Effects of Partial Charge Modifications on the Hydrophobicity of Lignin

POSTER

Abstract

Lignins are hydrophobic, branched polymers that provide protection against chemical and biological degradation as well as regulate water conduction in plant cell walls. By associating with hemicellulose, lignins form a barrier against effective hydrolysis of plant biomass for cellulosic ethanol production. The effects that the hydrophobicity of lignin has on its association with hemicellulose are not currently well understood. Here, modifications are implemented on three models of lignin based on hydroxycinnamyl aldehydes which are precursors to monolignols along their biosynthetic pathways. Hydroxycinnamyl aldehydes can be genetically engineered into lignin polymers and vary in composition of hydrophobic and hydrophilic functional groups. Each model of lignin is equilibrated beside hemicellulose and then simulated together in an ionized aqueous solution at room temperature. These simulations of partial charge modified lignin, resulting from additional functional groups, provides insight into the overall role that the hydrophobicity of lignin has on its interactions with hemicellulose. Moreover, these insights reveal the effects that inclusion of hydroxycinnamyl aldehydes into the lignin polymer may have on the efficiency of biomass pretreatment for cellulosic ethanol production.

Authors

  • Christopher Carmona

    Univ of California-Los Angeles and Oak Ridge National Laboratory, Oak Ridge, Tennessee

  • J.K. Hwang

    Western Kentucky University, University of Pardubice, Francis Marion University, Clemson University Professor, Francis Marion University Professor, Undergraduate Administrator, Oak Ridge National Laboratory, Oak Ridge, Tennessee, Austin Peay State University, University Strenwarte-Muenchen, Seoul National University, Gatton Academy for Science and Mathematics, Alabama A\&M University, Cygnus, Center for Nanophase Materials Science at Oak Ridge National Laboratory, Vanderbilt University, Fisk Univ, 2Cornell High Energy Synchrotron Source, Cornell University, Ithaca, NY, NOVA Center, Western Kentucky University, Department of Physics, Florida A\&M University, Tallahassee, FL-32307, Correlated Electron Materials Group, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6061 USA, Department of Electrical Engineering and Computer Science, Vanderbilt University, Nashville, TN 37235, USA, Department of Electrical and Computer Engineering, University of Rochester, Rochester, NY 14627, USA, The Institute of Optics, University of Rochester, Rochester, NY 14627, USA, Universidade Estadual Paulista (UNESP), Clark Atlanta University, Deapartment of Physics \& Astronomy, Georgia State University, USA, Department of Electrical and Computer Engineering, McGill University, Montreal, QC H3A 2A7, Canada, Oak Ridge National Laboratory, University of South Alabama, Samford University, University of Rochester, University of North Carolina, Chapel Hill, Sandia National Laboratories, New Mexico State University, University of Tennessee Space Institute, Shanghai Jiao Tong University, Shanghai, China, University of Leeds, Leeds, UK, Georgia State University, Atlanta GA, University of Alabama at Birmingham, National High Magnetic Field Laboratory, Prairie View A\&M University, Brookhaven National Laboratory, University of Southern Indiana, Center for Nanophase Materials Sciences at Oak Ridge National Laboratory, JINR(Dubna), Tsinghua Univ., LBNL, Vanderbilt Univ., Vanderbilt Univ./Univ. of Tennessee, Knoxville, Vanderbilt Univ./Univ. of Kentucky, GANIL, Vanderbilt Univ./Union Univ., JINR, ORAU, Tsinghua University, LNBL

  • J.K. Hwang

    Western Kentucky University, University of Pardubice, Francis Marion University, Clemson University Professor, Francis Marion University Professor, Undergraduate Administrator, Oak Ridge National Laboratory, Oak Ridge, Tennessee, Austin Peay State University, University Strenwarte-Muenchen, Seoul National University, Gatton Academy for Science and Mathematics, Alabama A\&M University, Cygnus, Center for Nanophase Materials Science at Oak Ridge National Laboratory, Vanderbilt University, Fisk Univ, 2Cornell High Energy Synchrotron Source, Cornell University, Ithaca, NY, NOVA Center, Western Kentucky University, Department of Physics, Florida A\&M University, Tallahassee, FL-32307, Correlated Electron Materials Group, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6061 USA, Department of Electrical Engineering and Computer Science, Vanderbilt University, Nashville, TN 37235, USA, Department of Electrical and Computer Engineering, University of Rochester, Rochester, NY 14627, USA, The Institute of Optics, University of Rochester, Rochester, NY 14627, USA, Universidade Estadual Paulista (UNESP), Clark Atlanta University, Deapartment of Physics \& Astronomy, Georgia State University, USA, Department of Electrical and Computer Engineering, McGill University, Montreal, QC H3A 2A7, Canada, Oak Ridge National Laboratory, University of South Alabama, Samford University, University of Rochester, University of North Carolina, Chapel Hill, Sandia National Laboratories, New Mexico State University, University of Tennessee Space Institute, Shanghai Jiao Tong University, Shanghai, China, University of Leeds, Leeds, UK, Georgia State University, Atlanta GA, University of Alabama at Birmingham, National High Magnetic Field Laboratory, Prairie View A\&M University, Brookhaven National Laboratory, University of Southern Indiana, Center for Nanophase Materials Sciences at Oak Ridge National Laboratory, JINR(Dubna), Tsinghua Univ., LBNL, Vanderbilt Univ., Vanderbilt Univ./Univ. of Tennessee, Knoxville, Vanderbilt Univ./Univ. of Kentucky, GANIL, Vanderbilt Univ./Union Univ., JINR, ORAU, Tsinghua University, LNBL

  • J.K. Hwang

    Western Kentucky University, University of Pardubice, Francis Marion University, Clemson University Professor, Francis Marion University Professor, Undergraduate Administrator, Oak Ridge National Laboratory, Oak Ridge, Tennessee, Austin Peay State University, University Strenwarte-Muenchen, Seoul National University, Gatton Academy for Science and Mathematics, Alabama A\&M University, Cygnus, Center for Nanophase Materials Science at Oak Ridge National Laboratory, Vanderbilt University, Fisk Univ, 2Cornell High Energy Synchrotron Source, Cornell University, Ithaca, NY, NOVA Center, Western Kentucky University, Department of Physics, Florida A\&M University, Tallahassee, FL-32307, Correlated Electron Materials Group, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6061 USA, Department of Electrical Engineering and Computer Science, Vanderbilt University, Nashville, TN 37235, USA, Department of Electrical and Computer Engineering, University of Rochester, Rochester, NY 14627, USA, The Institute of Optics, University of Rochester, Rochester, NY 14627, USA, Universidade Estadual Paulista (UNESP), Clark Atlanta University, Deapartment of Physics \& Astronomy, Georgia State University, USA, Department of Electrical and Computer Engineering, McGill University, Montreal, QC H3A 2A7, Canada, Oak Ridge National Laboratory, University of South Alabama, Samford University, University of Rochester, University of North Carolina, Chapel Hill, Sandia National Laboratories, New Mexico State University, University of Tennessee Space Institute, Shanghai Jiao Tong University, Shanghai, China, University of Leeds, Leeds, UK, Georgia State University, Atlanta GA, University of Alabama at Birmingham, National High Magnetic Field Laboratory, Prairie View A\&M University, Brookhaven National Laboratory, University of Southern Indiana, Center for Nanophase Materials Sciences at Oak Ridge National Laboratory, JINR(Dubna), Tsinghua Univ., LBNL, Vanderbilt Univ., Vanderbilt Univ./Univ. of Tennessee, Knoxville, Vanderbilt Univ./Univ. of Kentucky, GANIL, Vanderbilt Univ./Union Univ., JINR, ORAU, Tsinghua University, LNBL