High-Temperature Stability and Pyrolysis Kinetics and Mechanism of Bio-Based and Petro-Based Resins Using TG–FTIR/MS

Zhou, Dan; Chen, Xiaopeng; Liang, Jiezhen; Wei, Xiaojie; Wu, Chenghong; Li, Wenhui; Wang, Linlin

doi:10.1021/acs.iecr.1c02535

Cited by 9 publications

(6 citation statements)

References 50 publications

(213 reference statements)

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“…The significance of this method is that it can reduce the dimensionality of input features, simplify the model structure, and improve the feature importance analysis. Random forest can naturally evaluate the importance of each feature. By calculation of the frequency and information gain of the features that appear in the decision tree split nodes, the importance score of each feature can be obtained.…”

Section: Methodsmentioning

confidence: 99%

Adaptive Force Field Parameter Optimization for Expanding Reaction Simulations within Wide-Ranged Temperature

Huang,

Li,

Wang

et al. 2024

J. Phys. Chem. A

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Large-scale and long-term simulation of chemical reactions are key research topics in computational chemistry. However, there are still difficulties in simulating high-temperature reactions, such as polymer thermal decomposition. Herein, we introduce an adaptive potential parameter optimization framework designed to automatically fine-tune parameters, and the application of it to optimize ReaxFF parameters enhances the accuracy of chemical reaction simulations conducted at experimental temperatures. To achieve this, we leverage the power of Random Forests and interpretable machine learning techniques that enable the identification and selection of parameters that exert a substantial influence on the target attribute. By training deep neural network (NN) models, we established optimized parameter associations with reference properties. We train deep neural network (NN) models to establish the relationship between the optimized parameters and reference properties. We employ a Genetic Algorithm (GA) to utilize the surrogate NN model and the quantum mechanical targets to speed up the search for the optimal parameters. Our simulation results of resin pyrolysis show that the adaptive optimized ReaxFF can predict the peak temperature more accurately and obtain reasonable product composition under conditions that more closely resemble experimental scenarios. This work facilitates advances in force field parameter optimization for more accurate and universal reaction simulations.

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Section: Methodsmentioning

confidence: 99%

Adaptive Force Field Parameter Optimization for Expanding Reaction Simulations within Wide-Ranged Temperature

Huang,

Li,

Wang

et al. 2024

J. Phys. Chem. A

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“…Petroleum-based polymers including polyacrylamide, dicyclopentadiene, and petroleum resin are commonly used in diverse essential products to meet the basic human needs . The petroleum resin is an essential petroleum-based polymer produced by the polymerization of C9 aromatic fraction, which has the advantages of acid and alkali corrosion resistance, excellent water resistance, light aging resistance, miscibility, adhesion, and low production cost. , It is widely used in many industrial fields such as waterproofing agents, high-end inks, adhesives, and rubber additives. , In industry, petroleum resin is dissolved in the organic solvent cyclohexane and is prepared as a petroleum-based liquid . As a result, the various applications and preparations of petroleum resin involve numerous operations related to gas–liquid two-phase flow, e.g., the vapor stripping and distillation processes of polymerization to prepare petroleum resin, the foaming process of petroleum resin used to produce flame retardants, and the hydrogenation modification process of petroleum resin. , In these operations, the gas is shown as bubbles in the liquid with complex behaviors and the bubbles often appear as bubble swarms in the gas–liquid contactors.…”

Section: Introductionmentioning

confidence: 99%

“… 1 The petroleum resin is an essential petroleum-based polymer produced by the polymerization of C9 aromatic fraction, which has the advantages of acid and alkali corrosion resistance, excellent water resistance, light aging resistance, miscibility, adhesion, and low production cost. 2 , 3 It is widely used in many industrial fields such as waterproofing agents, high-end inks, adhesives, and rubber additives. 4 , 5 In industry, petroleum resin is dissolved in the organic solvent cyclohexane and is prepared as a petroleum-based liquid.…”

Section: Introductionmentioning

confidence: 99%

Experimental Study on Bubble Dynamics and Mass Transfer Characteristics of Coaxial Bubbles in Petroleum-Based Liquids

Chen

Liu³

et al. 2023

ACS Omega

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Petroleum-based liquids are from an important petroleum-based polymer, whose application and preparation involve multiple operations related to gas–liquid two-phase flow. Due to insufficient research on gas–liquid two-phase flow, there is a gap in bubble dynamics and mass transfer characteristics in petroleum-based liquids. Accordingly, we have systematically investigated the bubble formation process, bubble rising dynamics, and mass transfer of coaxial bubbles. Herein, the contour of bubbles was obtained for analyzing the bubble formation process. It was found that the increase of gas flow rate contributed to the increase of bubble generation size, while the liquid viscosity had an inhibitory influence on the increase of bubble generation size. Moreover, the variation of bubble rising velocity was considered and the force analysis of the rising bubble was provided. A new model of drag coefficient applicable to petroleum-based liquids was proposed. Finally, variations in the amount of dissolved oxygen in the liquid were measured to analyze the mass transfer characteristics. The increase in nozzle inner diameter and gas flow rate both promoted mass transfer, but the increased liquid viscosity hindered mass transfer.

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“…Fourier transform infrared (FTIR) spectroscopy as a fast method could be a good alternative to qualify AEH and to guide feather production based on AEH. FTIR spectroscopy is an established tool to study the material stability, reaction mechanism, and kinetics during heat treatment. , FTIR spectroscopy is often applied to study the secondary protein structure. − Güler et al monitored the enzymatically induced degradation of bovine serum albumin using FTIR spectroscopy . Yu et al studied the secondary structure of feather keratins using synchrotron-based FTIR (S-FTIR) microspectroscopy and stated that S-FTIR spectroscopy is a suitable technique to identify changes in the secondary structure of feed proteins .…”

Section: Introductionmentioning

confidence: 99%

“…FTIR spectroscopy is an established tool to study the material stability, reaction mechanism, and kinetics during heat treatment. 17 , 18 FTIR spectroscopy is often applied to study the secondary protein structure. 19 − 21 Güler et al monitored the enzymatically induced degradation of bovine serum albumin using FTIR spectroscopy.…”

Section: Introductionmentioning

confidence: 99%

Fourier Transform Infrared Spectroscopy for Assessing Structural and Enzymatic Reactivity Changes Induced during Feather Hydrolysis

Windt

Scott

Seeger³

et al. 2022

ACS Omega

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Chicken feathers are major byproducts of the livestock processing industry with high potential in the feed sector. In this study, we present a new approach using Fourier transform infrared (FTIR) spectroscopy to detect the structural changes of feather keratin and its availability for enzymatic hydrolysis (AEH) induced by the thermal pressure hydrolysis (TPH) process. Compared to time-consuming in vitro measurement techniques, the proposed method provides rapid information about the structural changes during TPH which enables quick adaptation of TPH conditions as the quality of the incoming feather changes. By analyzing the FTIR spectra of raw and processed feathers, it was found that AEH negatively relates to the β-sheet content (represented by two IR peaks centered at 1635 and 1689 cm–1), while it positively relates to a new series of peaks centered around 1700 cm–1 appearing after the TPH process. The proposed FTIR technique provides a reliable and rapid approach to determine the digestibility indicated by AEH of the processed feather and may be used in process control and optimization.

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High-Temperature Stability and Pyrolysis Kinetics and Mechanism of Bio-Based and Petro-Based Resins Using TG–FTIR/MS

Cited by 9 publications

References 50 publications

Adaptive Force Field Parameter Optimization for Expanding Reaction Simulations within Wide-Ranged Temperature

Adaptive Force Field Parameter Optimization for Expanding Reaction Simulations within Wide-Ranged Temperature

Experimental Study on Bubble Dynamics and Mass Transfer Characteristics of Coaxial Bubbles in Petroleum-Based Liquids

Fourier Transform Infrared Spectroscopy for Assessing Structural and Enzymatic Reactivity Changes Induced during Feather Hydrolysis

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