Research Topic

Experimental and Computational Developments on Liquefaction

About this Research Topic

In order to overcome rapid depletion and pollution concerns of conventional fuels, many countries have started research on renewable energy resources which could cause no or negligible pollution to environment. In the process, researchers determined that lignocellulosic biomass is the only renewable resource, which can provide not only sustainable carbon but also produce platform chemicals.
Lignocellulosic biomass can be converted to bio-oil through physicochemical, thermo-chemical and bio-chemical approaches. However, due to inherent difficulties, bio-oil obtained by various processes is not suitable for transportation purposes; thus, it has to follow various upgrading approaches. Therefore, in the recent past, several experimental and computational approaches have been developed to achieve the required properties of bioenergy. Such experimental approaches include hydrothermal liquefaction, co-liquefaction, pyrolysis in presence of different catalysts; catalyst development for upgrading bio-oils such as bimetallic catalysts, zeolites, etc. Meanwhile computational approaches include density functional theory (DFT) to achieve appropriate reaction mechanisms and reaction kinetics of bio-oil upgrading and computational fluid dynamics (CFD) approach to optimize the design and operating conditions.

Significant research developments are still required to optimize these processes and several challenges in these research areas are yet to be addressed so that sustainable bioenergy is available to common society at economically feasible price. Although experimental studies are always providing the overall performance of specific processes in terms of yield, conversion and selectively, their corresponding computational studies provide insights into physics of problems. For instance, experimentally obtaining the reaction kinetics of bio-oil upgrading is a cumbersome process, as there exist hundreds of components in bio-oil; however, by using computational tools such as density functional theory (DFT), one can obtain detailed reaction mechanism as well as the reaction kinetics such as rate constants, activation energy, etc. Further computational fluid dynamics (CFD) is a versatile tool to simulate variety of complex multiphase reactive turbulent flows such as pyrolysis, gasification, and bio-oil upgrading in variety of reactor setups over wide ranges of operating conditions which could help researchers delineating overall broad picture of problem. This may also be useful to make recommendations of optimized reactors and operating conditions of the process.

Owing to challenges mentioned above, this Research Topic on “Experimental and Computational Developments on Liquefaction” is aimed to attract research papers, short communications and state of art review articles addressing critical issues pertaining to the theme of this article collection. This Research Topic aims to cover the following areas but also encourage relevant manuscripts associated with single and co-liquefaction processes:

• Hydrothermal Liquefaction of Biomass
• Co-Liquefaction Techniques
• Liquefaction of Lignocellulosic Biomass
• Bio-oil Upgrading to Biofuels by Catalytic Hydrodeoxygenation
• Bimetallic and Zeolite Catalysts for Bio-oil Upgrading
• Characterization and Utilization of Biochar
• Parametric Studies on Liquefaction of Biomass
• Computational/Theoretical Chemistry of Biomass Conversion and Upgrading
• Density Functional Theory (DFT) Studies on Bio-oil Upgrading
• CFD Studies of Biofuels for Optimization of Design and Operating Conditions


Keywords: Lignocellulosic biomass, Pyrolysis, Liquefaction, Experimental techniques, Computational approaches, Thermochemical conversion, Reactor scale up, Kinetics, Process modeling and simulations, Tuning of design and operational conditions


Important Note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.

In order to overcome rapid depletion and pollution concerns of conventional fuels, many countries have started research on renewable energy resources which could cause no or negligible pollution to environment. In the process, researchers determined that lignocellulosic biomass is the only renewable resource, which can provide not only sustainable carbon but also produce platform chemicals.
Lignocellulosic biomass can be converted to bio-oil through physicochemical, thermo-chemical and bio-chemical approaches. However, due to inherent difficulties, bio-oil obtained by various processes is not suitable for transportation purposes; thus, it has to follow various upgrading approaches. Therefore, in the recent past, several experimental and computational approaches have been developed to achieve the required properties of bioenergy. Such experimental approaches include hydrothermal liquefaction, co-liquefaction, pyrolysis in presence of different catalysts; catalyst development for upgrading bio-oils such as bimetallic catalysts, zeolites, etc. Meanwhile computational approaches include density functional theory (DFT) to achieve appropriate reaction mechanisms and reaction kinetics of bio-oil upgrading and computational fluid dynamics (CFD) approach to optimize the design and operating conditions.

Significant research developments are still required to optimize these processes and several challenges in these research areas are yet to be addressed so that sustainable bioenergy is available to common society at economically feasible price. Although experimental studies are always providing the overall performance of specific processes in terms of yield, conversion and selectively, their corresponding computational studies provide insights into physics of problems. For instance, experimentally obtaining the reaction kinetics of bio-oil upgrading is a cumbersome process, as there exist hundreds of components in bio-oil; however, by using computational tools such as density functional theory (DFT), one can obtain detailed reaction mechanism as well as the reaction kinetics such as rate constants, activation energy, etc. Further computational fluid dynamics (CFD) is a versatile tool to simulate variety of complex multiphase reactive turbulent flows such as pyrolysis, gasification, and bio-oil upgrading in variety of reactor setups over wide ranges of operating conditions which could help researchers delineating overall broad picture of problem. This may also be useful to make recommendations of optimized reactors and operating conditions of the process.

Owing to challenges mentioned above, this Research Topic on “Experimental and Computational Developments on Liquefaction” is aimed to attract research papers, short communications and state of art review articles addressing critical issues pertaining to the theme of this article collection. This Research Topic aims to cover the following areas but also encourage relevant manuscripts associated with single and co-liquefaction processes:

• Hydrothermal Liquefaction of Biomass
• Co-Liquefaction Techniques
• Liquefaction of Lignocellulosic Biomass
• Bio-oil Upgrading to Biofuels by Catalytic Hydrodeoxygenation
• Bimetallic and Zeolite Catalysts for Bio-oil Upgrading
• Characterization and Utilization of Biochar
• Parametric Studies on Liquefaction of Biomass
• Computational/Theoretical Chemistry of Biomass Conversion and Upgrading
• Density Functional Theory (DFT) Studies on Bio-oil Upgrading
• CFD Studies of Biofuels for Optimization of Design and Operating Conditions


Keywords: Lignocellulosic biomass, Pyrolysis, Liquefaction, Experimental techniques, Computational approaches, Thermochemical conversion, Reactor scale up, Kinetics, Process modeling and simulations, Tuning of design and operational conditions


Important Note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.

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Submission Deadlines

22 November 2021 Abstract
22 February 2022 Manuscript

Participating Journals

Manuscripts can be submitted to this Research Topic via the following journals:

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Topic Editors

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Submission Deadlines

22 November 2021 Abstract
22 February 2022 Manuscript

Participating Journals

Manuscripts can be submitted to this Research Topic via the following journals:

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