Multiscale kinetic modeling of biomass fractionation in an experiment: Understanding individual reaction mechanisms and cellulose degradation

Pahari, Silabrata; Kim, Juhyeon; Choi, Hyun‐Kyu; Zhang, Mairui; Ji, Anqi; Yoo, Chang Geun; Kwon, Joseph

doi:10.1016/j.cej.2023.143021

Cited by 16 publications

(3 citation statements)

References 41 publications

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“…In this context, major industrial producers are increasingly adopting sustainable production policies aimed at reducing their reliance on fossil-based resources . The production of organic chemicals and polymers from biomass is considered a sustainable and carbon-neutral approach because plants can absorb CO 2 during their growth. − …”

Section: Introductionmentioning

confidence: 99%

“…Synthetic plastics are among the most important materials in our daily lives because of their affordability and excellent durability and versatility. − The use of synthetic plastics has increased steadily since the early 1950s. , Global plastic production reached 330 million tonnes in 2019, representing a significant increase of over 640% from the production levels in 1975 …”

Section: Introductionmentioning

confidence: 99%

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Process Integration for the Production of Bioplastic Monomer: Techno-Economic Analysis and Life-Cycle Assessment

Yang,

Seo,

Kwon

et al. 2024

ACS Sustainable Chem. Eng.

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The transition from fossil fuels to biomass as a source of polymeric materials is regarded as a sustainable approach. 2,5-Furandicarboxylic acid (FDCA) is an alternative to terephthalic acid (TPA), a petrochemical monomer used to produce polyethylene terephthalate (PET). Polycondensation of FDCA yields polyethylene furan-2,5-dicarboxylate (PEF), which exhibits superior properties to PET. In this study, an integrated process was developed for converting biomass-derived glucose into FDCA. Heat integration through pinch analysis was employed to minimize energy consumption. The minimum selling price (MSP) was calculated based on discounted cash flow analysis. The MSP of FDCA was estimated to be $1064/tonne, which is cost-competitive compared to the most recent (June 2023) production cost of TPA, with an MSP of $1110/tonne. Life-cycle assessment was used to estimate the environmental impacts associated with FDCA production. Finally, a sensitivity analysis was performed to identify the impact of the key process parameters on the economic and environmental performance. The results show that a variation of ±20% in the feedstock price can impact the MSP to vary ±7% and the global warming potential to vary ±12%.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Process Integration for the Production of Bioplastic Monomer: Techno-Economic Analysis and Life-Cycle Assessment

Yang,

Seo,

Kwon

et al. 2024

ACS Sustainable Chem. Eng.

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“…These processes encompass crystallization, pulping degradation, polymerization, and thin film growth, among others. Due to its success in diverse systems, kMC has been employed in this study to investigate the influence of reaction conditions, such as temperature and pressure, on catalyst performance. − Additionally, to explore the effect of surface degradation on TOF values over long timescales, a data-driven LSTM model − was developed. This was done because high-fidelity kMC simulations over extensive timescales (i.e., 1000+ h) are computationally prohibitive, and instead a tailor-made LSTM model can predict surface degradation in reasonable time.…”

Section: Introductionmentioning

confidence: 99%

Investigating High-Performance Non-Precious Transition Metal Oxide Catalysts for Nitrogen Reduction Reaction: A Multifaceted DFT–kMC–LSTM Approach

et al. 2023

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The need for non-precious-metal catalysts for the nitrogen reduction reaction (NRR) is growing due to the high cost of precious-metal catalysts. Transition metal oxides (TMOs) are a promising option, but there is limited experimental and computational evidence for their use. The present work is a comprehensive investigation of multiple TMOs utilizing a multifaceted approach. Specifically, we integrated density functional theory (DFT) to analyze thermodynamic and electronic properties, kinetic Monte Carlo (kMC) to simulate the entire reaction pathway for candidate materials, and long−short-term memory (LSTM) methods to incorporate the long-term surface degradation within the kinetic model. Using this approach, we predicted that V 2 O 3 would exhibit superior NRR activity compared to a noble Ru catalyst, with a turnover frequency 1000 times higher, while also demonstrating stable performance for over 10,000 h. It is noteworthy that one of the key factors contributing to the high performance of TMOs is their unique ability to upshift the O 2p-band due to the tensile strain generated by N 2 -TM site binding. This allows for swift H transfer to adjacent N-containing species on TM sites by weakening H binding strength, leading to an accelerated NRR process. Overall, this work provides a holistic investigation of TMOs through a comprehensive DFT−kMC−LSTM approach and demonstrates their unique ability to leverage complementary H transfer between TM and O sites rather than suppressing the competing hydrogen evolution reaction (HER) processes.

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Bi₂Ti₂O₇ Quantum Dots for Efficient Photocatalytic Fixation of Nitrogen to Ammonia: Impacts of Shallow Energy Levels

Li,

Wu,

et al. 2024

Advanced Science

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Photocatalytic fixation of nitrogen to ammonia represents an attractive alternative to the Haber–Bosch process under ambient conditions, and the performance can be enhanced by defect engineering of the photocatalysts, in particular, formation of shallow energy levels due to oxygen vacancies that can significantly facilitate the adsorption and activation of nitrogen. This calls for deliberate size engineering of the photocatalysts. In the present study, pyrochlore Bi2Ti2O7 quantum dots and (bulk‐like) nanosheets are prepared hydrothermally by using bismuth nitrate and titanium sulfate as the precursors. Despite a similar oxygen vacancy concentration, the quantum dots exhibit a drastically enhanced photocatalytic performance toward nitrogen fixation, at a rate of 332.03 µmol g−1 h−1, which is 77 times higher than that of the nanosheet counterpart. Spectroscopic and computational studies based on density functional theory calculations show that the shallow levels arising from oxygen vacancies in the Bi2Ti2O7 quantum dots, in conjunction with the moderately constrained quantum confinement effect, facilitate the chemical adsorption and activation of nitrogen.

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Multiscale kinetic modeling of biomass fractionation in an experiment: Understanding individual reaction mechanisms and cellulose degradation

Cited by 16 publications

References 41 publications

Process Integration for the Production of Bioplastic Monomer: Techno-Economic Analysis and Life-Cycle Assessment

Process Integration for the Production of Bioplastic Monomer: Techno-Economic Analysis and Life-Cycle Assessment

Investigating High-Performance Non-Precious Transition Metal Oxide Catalysts for Nitrogen Reduction Reaction: A Multifaceted DFT–kMC–LSTM Approach

Bi₂Ti₂O₇ Quantum Dots for Efficient Photocatalytic Fixation of Nitrogen to Ammonia: Impacts of Shallow Energy Levels

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Multiscale kinetic modeling of biomass fractionation in an experiment: Understanding individual reaction mechanisms and cellulose degradation

Cited by 16 publications

References 41 publications

Process Integration for the Production of Bioplastic Monomer: Techno-Economic Analysis and Life-Cycle Assessment

Process Integration for the Production of Bioplastic Monomer: Techno-Economic Analysis and Life-Cycle Assessment

Investigating High-Performance Non-Precious Transition Metal Oxide Catalysts for Nitrogen Reduction Reaction: A Multifaceted DFT–kMC–LSTM Approach

Bi2Ti2O7 Quantum Dots for Efficient Photocatalytic Fixation of Nitrogen to Ammonia: Impacts of Shallow Energy Levels

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Product

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Bi₂Ti₂O₇ Quantum Dots for Efficient Photocatalytic Fixation of Nitrogen to Ammonia: Impacts of Shallow Energy Levels