273
© Springer Nature Switzerland AG 2021
K. K. Pant et al. (eds.), Catalysis for Clean Energy and Environmental
Sustainability, https://doi.org/10.1007/978-3-030-65017-9_10
Understanding Biomass Chemistry Using
Multiscale Molecular Modeling Approach
Shelaka Gupta
Abstract Catalytic upgradation of lignocellulosic biomass to produce value-added
fuels and chemicals is technologically challenged due to the complexity of the
biomass-derived substrates as well as the reaction media. In order to develop a
potential biorefinery, fundamental understanding of the interaction of biomassderived platform molecules with the catalyst surface and solvent and their behavior
during a conversion process needs to be developed. In this regard, computational
chemistry methods such as ab initio density functional theory (DFT), classical
molecular dynamics (MD), ab initio molecular dynamics (AIMD), Car-Parrinello
molecular dynamics (CPMD), etc. have made a valuable contribution. This chapter
briefly describes the role of these methods in understanding the reaction mechanism
on the catalyst surface and the role of solvents in biomass conversion processes and
pyrolysis chemistry.
Keywords Biomass chemistry · Density functional theory · Classical molecular
dynamics · Ab initio molecular dynamics · Car-Parrinello molecular dynamics ·
Acid catalysis
1 Introduction
Lignocellulosic biomass, an inedible form of biomass, can be upgraded to a variety
of value-added fuels and chemicals [1]. The overall strategy for the production of
biorenewables is to reduce the oxygen content present in biomass. The US
Department of Energy (DOE) in 2004 identified 12 biobased value added platform
chemicals [2]. Heterogeneous catalysis has played an important role in the
upgradation of these biomass-derived platform molecules [3]. Catalytic reactions
such as hydrogenation [4], hydrodeoxygenation (HDO) [5], ring-opening (RO) and
decarboxylation [6], decarbonylation [7], etc. have been employed to selectively
remove the oxygen content present in biomass-derived platform molecules to
S. Gupta (*)
Department of Chemical Engineering, Indian Institute of Technology Hyderabad,
Kandi, Sangareddy, Telangana, India
e-mail: shelaka@che.iith.ac.in
© Springer Nature Switzerland AG 2021
K. K. Pant et al. (eds.), Catalysis for Clean Energy and Environmental
Sustainability, https://doi.org/10.1007/978-3-030-65017-9_10
Understanding Biomass Chemistry Using
Multiscale Molecular Modeling Approach
Shelaka Gupta
Abstract Catalytic upgradation of lignocellulosic biomass to produce value-added
fuels and chemicals is technologically challenged due to the complexity of the
biomass-derived substrates as well as the reaction media. In order to develop a
potential biorefinery, fundamental understanding of the interaction of biomassderived platform molecules with the catalyst surface and solvent and their behavior
during a conversion process needs to be developed. In this regard, computational
chemistry methods such as ab initio density functional theory (DFT), classical
molecular dynamics (MD), ab initio molecular dynamics (AIMD), Car-Parrinello
molecular dynamics (CPMD), etc. have made a valuable contribution. This chapter
briefly describes the role of these methods in understanding the reaction mechanism
on the catalyst surface and the role of solvents in biomass conversion processes and
pyrolysis chemistry.
Keywords Biomass chemistry · Density functional theory · Classical molecular
dynamics · Ab initio molecular dynamics · Car-Parrinello molecular dynamics ·
Acid catalysis
1 Introduction
Lignocellulosic biomass, an inedible form of biomass, can be upgraded to a variety
of value-added fuels and chemicals [1]. The overall strategy for the production of
biorenewables is to reduce the oxygen content present in biomass. The US
Department of Energy (DOE) in 2004 identified 12 biobased value added platform
chemicals [2]. Heterogeneous catalysis has played an important role in the
upgradation of these biomass-derived platform molecules [3]. Catalytic reactions
such as hydrogenation [4], hydrodeoxygenation (HDO) [5], ring-opening (RO) and
decarboxylation [6], decarbonylation [7], etc. have been employed to selectively
remove the oxygen content present in biomass-derived platform molecules to
S. Gupta (*)
Department of Chemical Engineering, Indian Institute of Technology Hyderabad,
Kandi, Sangareddy, Telangana, India
e-mail: shelaka@che.iith.ac.in