Molecular representation of coal-derived asphaltene based on high resolution mass spectrometry

The asphaltene separated by solubility in small molecular alkanes and toluene is the most structurally diverse and complex components in heavy oil, such as vacuum residue and coal tar. The coal-derived asphaltene is always regard as a succession of maltene fraction from small molecules to large mole...

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Autores principales:	Yonghong Zhu, Chongpeng Du, Huaan Zheng, Feili Wang, Feng Tian, Xu Liu, Dong Li
Formato:	article
Lenguaje:	EN
Publicado:	Elsevier 2022
Materias:	Coal-derived asphaltene CID FT-ICR MS Molecular composition Average asphaltene structure Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/f8987d3943394affb14583ad9ac1d1a8
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id	oai:doaj.org-article:f8987d3943394affb14583ad9ac1d1a8
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spelling	oai:doaj.org-article:f8987d3943394affb14583ad9ac1d1a82021-11-14T04:31:29ZMolecular representation of coal-derived asphaltene based on high resolution mass spectrometry1878-535210.1016/j.arabjc.2021.103531https://doaj.org/article/f8987d3943394affb14583ad9ac1d1a82022-01-01T00:00:00Zhttp://www.sciencedirect.com/science/article/pii/S1878535221005463https://doaj.org/toc/1878-5352The asphaltene separated by solubility in small molecular alkanes and toluene is the most structurally diverse and complex components in heavy oil, such as vacuum residue and coal tar. The coal-derived asphaltene is always regard as a succession of maltene fraction from small molecules to large molecules, and also a continuum of island- and archipelago-type structures, which is difficult to be identified accurately through current characterization methods. This limits the further study of molecular dynamics and reaction dynamics simulation of asphaltenes. In this work, a representation model of molecular composition and structure for coal-derived asphaltene is developed mainly based on Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) coupled with collision induced dissociation (CID) and traditional methods of nuclear magnetic resonance spectroscopy (13C NMR), Fourier transform infrared spectroscopy (FT-IR), X-ray photoelectron spectroscopy (XPS). Island- and archipelago-type structures are considered qualitatively in the representation of asphaltene. The asphaltene molecules are systematic assembled using stochastic algorithms and optimized by simulated annealing algorithm according to the group contribution method. The bulk properties for simulating asphaltenes are in good agreement with the experimental results giving acceptable predictions for the composition and structure of the asphaltenes. Moreover, the representative average structure asphaltene molecules are obtained using the developed molecular similarity function, which could be applied in the further study of molecular aggregation simulation and reaction kinetics simulation.Yonghong ZhuChongpeng DuHuaan ZhengFeili WangFeng TianXu LiuDong LiElsevierarticleCoal-derived asphalteneCID FT-ICR MSMolecular compositionAverage asphaltene structureChemistryQD1-999ENArabian Journal of Chemistry, Vol 15, Iss 1, Pp 103531- (2022)
institution	DOAJ
collection	DOAJ
language	EN
topic	Coal-derived asphaltene CID FT-ICR MS Molecular composition Average asphaltene structure Chemistry QD1-999
spellingShingle	Coal-derived asphaltene CID FT-ICR MS Molecular composition Average asphaltene structure Chemistry QD1-999 Yonghong Zhu Chongpeng Du Huaan Zheng Feili Wang Feng Tian Xu Liu Dong Li Molecular representation of coal-derived asphaltene based on high resolution mass spectrometry
description	The asphaltene separated by solubility in small molecular alkanes and toluene is the most structurally diverse and complex components in heavy oil, such as vacuum residue and coal tar. The coal-derived asphaltene is always regard as a succession of maltene fraction from small molecules to large molecules, and also a continuum of island- and archipelago-type structures, which is difficult to be identified accurately through current characterization methods. This limits the further study of molecular dynamics and reaction dynamics simulation of asphaltenes. In this work, a representation model of molecular composition and structure for coal-derived asphaltene is developed mainly based on Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) coupled with collision induced dissociation (CID) and traditional methods of nuclear magnetic resonance spectroscopy (13C NMR), Fourier transform infrared spectroscopy (FT-IR), X-ray photoelectron spectroscopy (XPS). Island- and archipelago-type structures are considered qualitatively in the representation of asphaltene. The asphaltene molecules are systematic assembled using stochastic algorithms and optimized by simulated annealing algorithm according to the group contribution method. The bulk properties for simulating asphaltenes are in good agreement with the experimental results giving acceptable predictions for the composition and structure of the asphaltenes. Moreover, the representative average structure asphaltene molecules are obtained using the developed molecular similarity function, which could be applied in the further study of molecular aggregation simulation and reaction kinetics simulation.
format	article
author	Yonghong Zhu Chongpeng Du Huaan Zheng Feili Wang Feng Tian Xu Liu Dong Li
author_facet	Yonghong Zhu Chongpeng Du Huaan Zheng Feili Wang Feng Tian Xu Liu Dong Li
author_sort	Yonghong Zhu
title	Molecular representation of coal-derived asphaltene based on high resolution mass spectrometry
title_short	Molecular representation of coal-derived asphaltene based on high resolution mass spectrometry
title_full	Molecular representation of coal-derived asphaltene based on high resolution mass spectrometry
title_fullStr	Molecular representation of coal-derived asphaltene based on high resolution mass spectrometry
title_full_unstemmed	Molecular representation of coal-derived asphaltene based on high resolution mass spectrometry
title_sort	molecular representation of coal-derived asphaltene based on high resolution mass spectrometry
publisher	Elsevier
publishDate	2022
url	https://doaj.org/article/f8987d3943394affb14583ad9ac1d1a8
work_keys_str_mv	AT yonghongzhu molecularrepresentationofcoalderivedasphaltenebasedonhighresolutionmassspectrometry AT chongpengdu molecularrepresentationofcoalderivedasphaltenebasedonhighresolutionmassspectrometry AT huaanzheng molecularrepresentationofcoalderivedasphaltenebasedonhighresolutionmassspectrometry AT feiliwang molecularrepresentationofcoalderivedasphaltenebasedonhighresolutionmassspectrometry AT fengtian molecularrepresentationofcoalderivedasphaltenebasedonhighresolutionmassspectrometry AT xuliu molecularrepresentationofcoalderivedasphaltenebasedonhighresolutionmassspectrometry AT dongli molecularrepresentationofcoalderivedasphaltenebasedonhighresolutionmassspectrometry
_version_	1718429993429630976

Molecular representation of coal-derived asphaltene based on high resolution mass spectrometry

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