Cleavage of the β–O–4 bond in a lignin model compound using the acidic ionic liquid 1-H-3-methylimidazolium chloride as catalyst: a DFT mechanistic study

Zhu, Youtao; Han, Ziyu; Fu, Lijun; Liu, Chengbu; Zhang, Dongju

doi:10.1007/s00894-018-3854-x

Cited by 19 publications

(13 citation statements)

References 34 publications

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“…Before performing ReaxFF simulations, the isolated geometry was optimized using wB97X-D/6-311g(d,p) level of theory as described in the reference [34] using GAMESS code [35]. The GGE model has been used successfully for various studies, including dissolution of lignin, using different solvents [36,37], catalytic cleavage reactions [38][39][40][41] and pyrolysis [42][43][44]. The simulation box was constructed with three GGE models with 200 water molecules using Packmol (18.169, University of São Paulo, Brazil, 2009) [45] and the setup is shown in Figure 1b.…”

Section: Computational Detailsmentioning

confidence: 99%

Revealing of Supercritical Water Gasification Process of Lignin by Reactive Force Field Molecular Dynamics Simulations

Ponnuchamy

Sandak

2021

Processes

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Gasification with supercritical water is an efficient process that can be used for the valorization of biomass. Lignin is the second most abundant biopolymer in biomass and its conversion is fundamental for future energy and value-added chemicals. In this paper, the supercritical water gasification process of lignin by employing reactive force field molecular dynamics simulations (ReaxFF MD) was investigated. Guaiacyl glycerol-β-guaiacyl ether (GGE) was considered as a lignin model to evaluate the reaction mechanism and identify the components at different temperatures from 1000 K to 5000 K. The obtained results revealed that the reactions and breaking of the lignin model started at 2000 K. At the primary stage of the reaction at 2000 K the β-O-4 bond tends to break into several compounds, forming mainly guaiacol and 1,3-benzodioxole. In particular, 1,3-benzodioxole undergoes dissociation and forms cyclopentene-based ketones. Afterward, dealkylation reaction occurred through hydroxyl radicals of water to form methanol, formaldehyde and methane. Above 2500 K, H2, CO and CO2 are predominantly formed in which water molecules contributed hydrogen and oxygen for their formation. Understanding the detailed reactive mechanism of lignin’s gasification is important for efficient energy conversion of biomass.

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Section: Computational Detailsmentioning

confidence: 99%

Revealing of Supercritical Water Gasification Process of Lignin by Reactive Force Field Molecular Dynamics Simulations

Ponnuchamy

Sandak

2021

Processes

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“…In such a case, a series of model compounds containing various linkages (such as b-O-4, a-O-4, b-b, b-1 and 5-5 0 ) are utilized for DFT calculations. [17][18][19][20] In this work, a typical model compound, dibenzodioxocin, is considered (shown in Fig. 1b), which is more abundant in the secondary wall of Norway spruce and silver birch xylem.…”

Section: Density Functional Theory (Dft) Calculationsmentioning

confidence: 99%

Multiscale modelling investigation of wood modification with acetic anhydride

Ponnuchamy

Sandak

2020

Phys. Chem. Chem. Phys.

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“…Pergerakan vanadium pentaoksida di dalam larutan cukup reaktif, karena adanya unsur asam yang berlebih, sehingga ketika dicampurkan dengan senyawa lain akan membentuk senyawa asam (122)(123)(124)(125)(126)(127)(128) berlebih dan tergantung dari senyawa yang dicampurkan, serta dapat memberikan ikatan ionic (129)(130)(131) berupa anion dan kation dalam larutan.…”

Section: Gerak Molekul Transfer Ionik Dalam Larutanunclassified

Vanadium Pentaoksida (V2O5) : Termodinamika Molecular dan Interaksi Ion dalam Larutan

Shafitri¹,

Zainul²

2019

Preprint

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Vanadium Pentaoksida merupakan senyawa dengan rumus V2O5. Vanadium Pentaoksida bewarna kuning orange dan ketika membeku membentuk kristal seperti jarum. Vanadium pentaoksda bersifat amfoter yang dapat bereaksi dengan asam maupun basa. Vanadium pentaoksida berfungsi atau dapat digunakan sebagai bahan katalis dari suatu larutan. Kelarutan senyawa ini terjadinya interaksi dari masing-masing molekul merupakan suatu proses dalam melakukan percobaan. V2O5 mengandung karbon pada batu bara, minyak mentah dan pasir tar. Tujuan dari review ini adalah uuntuk mengetahui tkarakteristik molecular secara termodinamika dan transfer ion dalam larutan. Metode yang digunakan adalah pemodelan komputasi di ChemOffice 15.0 yaitu Chem Draw Ultra 2D dan Chem Draw Bio 3D , dimana terlihat adanya pergerakan ion pada molekul. Data simulasi yang diperoleh dari referensi dalam pemodelan model vanadium pentaoksida, serta data dari hasil review beberapa jurnal penelitian yang berkaitan dengan senyawa vanadium pentaoksida. Hasil dari vanadium pentaoksida dilihat interaksinya dengan menetukan konduktifitas didapatkan 0,059 x 108 mho/cm, viskositas sebesar 0,579 mPa.s, daya hanyut sebesar 1,508 eV/cm, dan transfer ionic pada larutannya. Sifat termodinamikanya yaitu ∆So= 131 J/mol K, ∆foH= -1550,6 KJ/mol, ∆foG= -1419,5 KJ/mol,, Cp= 127,7 J/mol K. Senyawa ini dapat direaksikan dengan senyawa asam berlebih. Vanadium pentaoksida dapat bereaksi dalam air membentuk senyawa ion.

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Cleavage of the β–O–4 bond in a lignin model compound using the acidic ionic liquid 1-H-3-methylimidazolium chloride as catalyst: a DFT mechanistic study

Cited by 19 publications

References 34 publications

Revealing of Supercritical Water Gasification Process of Lignin by Reactive Force Field Molecular Dynamics Simulations

Revealing of Supercritical Water Gasification Process of Lignin by Reactive Force Field Molecular Dynamics Simulations

Multiscale modelling investigation of wood modification with acetic anhydride

Vanadium Pentaoksida (V2O5) : Termodinamika Molecular dan Interaksi Ion dalam Larutan

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