Lumped-kinetic modeling and experiments on co-pyrolysis of palm kernel cake with polystyrene using a closed-tubing reactor to upgrade pyrolysis products

Vo, Thuan Anh; Ly, Hoang Vu; Tran, Quoc Khanh; Kwon, Byeong Wan; Kim, Seung-Soo

doi:10.1016/j.enconman.2021.114879

Cited by 20 publications

(2 citation statements)

References 56 publications

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“…To solve our rate equations, the protocol of the grid search algorithm is conducted by inputting a range of rate constants. Then, the error sum of squares (SSE) is calculated. − Optimization continues until the deviation distribution between the experimental data and simulation reaches an acceptable goodness of fit. To determine the reaction orders ( n i ) best fitting the experimental data, differential equations corresponding to a plausible combination of reaction order ( n i ) should be solved using the grid search method.…”

Section: Results and Discussionmentioning

confidence: 99%

Molecular-Vapor-Assisted Low-Temperature Growth of Graphene Nanoribbons

et al. 2023

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Conventional on-surface synthesis under ultrahigh vacuum deposition has been used to synthesize various types of graphene nanoribbons (GNRs). The dehydrogenation reaction from a prepolymer to GNR requires catalysis with a metal substrate at high temperatures, which suffers from undesired side reactions that decompose introduced functional substituents during conversion to GNRs. To overcome these drawbacks, we have developed a new method, molecular-vapor-assisted low-temperature growth (MVLTG), based on a massive excess of gaseous hydrogen-accepting molecules (2,3-dichloro-5,6-dicyano-p-benzoquinone (DDQ) or oxygen) relative to the prepolymer on the metal surface. MVLTG reduces the GNR growth temperature of prepolymers with the Z-type precursor, 4′,5″-dibromo-1,1′:2′,1′:2″-quaterphenyl from 500 °C, used in conventional thermal annealing, to 350 °C. To investigate the reaction mechanism of MVLTG, a kinetic study using Raman spectroscopy to obtain GNR yields as a function of the hydrogen acceptor concentration and time was in good agreement with a simulation based on the gas-2D solid-state reaction model. These studies suggest a successful "Scholl reaction" in the gas phase, in which gaseous hydrogen acceptors (DDQ and oxygen) efficiently extract hydrogens from prepolymers at lower temperatures, converting them into GNRs. Additionally, MVLTG successfully promoted dehydrogenation reactions of prepolymers made from functionalized precursors of 4′,5″-dibromo-4-butoxy-1,1′:2′,1″:2″,1″′-quaterphenyl or 4′,5″-dibromo-4-butoxy-1,1′:2′,1″:2″,1‴:4‴,1″-quinquephenyl, suppressing decomposition of substituents. MVLTG not only realizes a new class of GNRs but also enables unprecedented on-surface synthesis.

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Section: Results and Discussionmentioning

confidence: 99%

Molecular-Vapor-Assisted Low-Temperature Growth of Graphene Nanoribbons

et al. 2023

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“…For complex reaction systems such as diesel hydrotreating processes, it was common to use the lumping method for modeling. The lumping method was mainly to divide the feeds and products with similar fractions or properties into several virtual components and build the reaction models. − Yin et al developed a three-lumping kinetic model to get insights on thermodynamics and kinetics according to the product characteristics in diesel ultradeep desulfurization process . Palos et al proposed a multiple lumping kinetics model of the light cycle oil hydrotreating process which could accurately reproduce the product distribution .…”

Section: Introductionmentioning

confidence: 99%

Simulation of Reaction Pathways of Sulfur Compounds and Product Properties Based on the Molecular-Level Hydrotreating Reaction Model

Ye,

Murad,

Qin

et al. 2023

Ind. Eng. Chem. Res.

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A molecular-level reaction model for the diesel hydrotreating process was established by using the structure-oriented lumping (SOL) method. A molecular composition matrix was applied to represent the hydrotreating feed molecular composition and was calculated as the model input. By following the 38 hydrotreating reaction rules, each molecule of the feed molecular composition matrix was able to react and automatically generate reaction pathways and eventually form a large reaction network containing 37,097 reactions. The SOL model had the advantage of carrying out the molecular kinetic difference, especially for sulfurcontaining molecules. The hydrodesulfurization reaction (HDS) of dibenzothiophene preferred the direct desulfurization pathway rather than the hydrogenation pathway (HYD), while 4,6-dimethyl dibenzothiophene was more dependent on HYD for HDS. The hydrotreating model could calculate the product distribution and molecular composition accurately. Combined with the structural increment contribution method, the model extended the function of predicting the product properties. The hydrotreating reaction model realized the molecular-level description of the whole process including the feed molecular composition, the reaction process, and the product molecular composition and properties.

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