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A stochastic reconstruction strategy based on a stratified library of structural descriptors and its application in the molecular reconstruction of naphtha

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Chinese Journal of Chemical Engineering 2022年第11期51卷 153-167页

作者： Guangyao Zhao Minglei Yang Wenli Du Feifei Shen Feng Qian Key Laboratory of Smart Manufacturing in Energy Chemical Process Ministry of EducationEast China University of Science and TechnologyShanghai 200237China

Molecular reconstruction is a rapid and reliable way to provide molecular detail of petroleum fractions,which is required in the kinetic modeling of petroleum conversation processes at the molecular level.In the typical stochastic reconstruction method,the estimation of properties of pseudo molecules that are generated by Monte Carlo sampling depends on the building of predefined molecular libraries,which is expensive and inaccessible for certain petroleum fractions.In this paper,a novel stochastic reconstruction strategy is proposed,which is based on a stratified library of structural descriptors.Properties of pseudo molecules generated in the novel strategy can be directly estimated by group contribution method in the condition of lacking predefined molecular libraries.In this strategy,the molecular building diagram comprises two steps.First,the ring structure is configured by determining the number of rings.Different from the length of chain adopted in the traditional stochastic reconstruction method,in the second step,number of structural descriptors(SDs)for binding site and chain were determined sequentially for the configuration of binding site and saturated acyclic hydrocarbon chain.These structural descriptors for binding site and chain were selected from group contribution methods.To count the number of partial overlapping sections between structural descriptors for chain,two supplementary structural descriptors were created.All possible saturated structures of hydrocarbon chains can be represented by structural descriptors at the scale of property estimation.This strategy separates the building of a predefined molecule library from the stochastic reconstruction process.The exact structures of pseudo molecules represented by structural descriptors in this work can be determined with sufficient chemical knowledge.Fifty naphtha samples are tested independently to demonstrate the performance of the proposed strategy and the results show that the estimated properties were close enough to the experimental val

关键词： Novel stochastic reconstruction strategy Stratified library of structural descriptors group contribution method

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Estimation of Enthalpy of Formation Using Benson’s group Addition and Functional group Correction

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Chemical Research in Chinese Universities 2023年第2期39卷 296-304页

作者： LI Xianlan LUAN Yue LU Yanhua LI Wei MA Lihong ZHANG Qingyou PANG Aimin Henan Engineering Research Center of Industrial Circulating Water Treatment Henan Joint International Research Laboratory of Environmental Pollution Control MaterialsHenan UniversityKaifeng475004P.R.China Science and Technology on Aerospace Chemical Power Laboratory Hubei Institute of Aerospace ChemotechnologyXiangyang441003P.R.China Laboratory&Equipment Managements Service Dalian University of TechnologyDalian116024P.R.China

The enthalpies of formation of solid organic compounds containing carbon,nitrogen,oxygen,and hydrogen were estimated using two suggested descriptor sets,separately,by machine learning methods.The two descriptor sets are both composed of descriptors of Benson’s groups and corrected groups.The main differences between them are that one is generated based on atoms and the other is based on bonds.An in-house program was specially written in Java to extract all the descriptors with a function to ensure that each atom(or bond)of a molecule is represented by Benson’s groups once for an atom-based(or bond-based)descriptor set.Multiple linear regression and partial least squares were used,separately,to build models to predict the enthalpy of formation for two descriptor sets.The combination of the models constructed by two descriptor sets based on the atoms and the bonds achieved the best-predicted results in this paper,and the corresponding results of the test set are better than that in the literature,from which the original data were retrieved.Further,a small data set of fluorinated molecules was collected,and satisfactory results were also obtained for these molecules containing fluorine with the assistance of the former data set.

关键词： Enthalpy of formation group contribution method Benson’s group Multiple linear regression Partial least square

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Estimating Hansen solubility parameters of organic pigments by group contribution methods

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Chinese Journal of Chemical Engineering 2021年第3期34卷 186-197页

作者： Markus Enekvist Xiaodong Liang Xiangping Zhang Kim Dam-Johansen Georgios MKontogeorgis Center for Energy Resources Engineering(CERE) Department of Chemical and Biochemical EngineeringTechnical University of DenmarkBuilding 229Søltofts Plads 229DK-2800 Kgs.LyngbyDenmark Hempel Foundation Coatings Science and Technology Centre(CoaST) Department of Chemical and Biochemical EngineeringTechnical University of DenmarkBuilding 229Søltofts Plads 229DK-2800 Kgs.LyngbyDenmark Sino-Danish Center for Education and Research(SDC) IPEUniversity of Chinese Academy of SciencesBeijing 100049China Beijing Key Laboratory of Ionic Liquids Clean Process CAS Key Laboratory of Green Process and EngineeringState Key Laboratory of Multiphase Complex SystemsInstitute of Process EngineeringChinese Academy of SciencesBeijing 100190China

The Hansen solubility parameters(HSP)are frequently used for solvent selection and characterization of polymers,and are directly related to the suspension behavior of pigments in solvent mixtures.The performance of currently available group contribution(GC)methods for HSP were evaluated and found to be insufficient for computer-aided product design(CAPD)of paints and coatings.A revised and,for this purpose,improved GC method is presented for estimating HSP of organic compounds,intended for organic pigments.Due to the significant limitations of GC methods,an uncertainty analysis and parameter confidence intervals are provided in order to better quantify the estimation accuracy of the proposed approach.Compared to other applicable GC methods,the prediction error is reduced significantly with average absolute errors of 0.45 MPa^(1/2),1.35 MPa^(1/2),and 1.09 MPa^(1/2) for the partial dispersion(δD),polar(δP)and hydrogen-bonding(δH)solubility parameters respectively for a database of 1106 compounds.The performance for organic pigments is comparable to the overall method performance,with higher average errors forδD and lower average errors forδP andδH.

关键词： Hansen solubility parameters group contribution method Organic pigments Computer-aided product design Parameter estimation Uncertainty analysis

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Effects of Phenyl Content and Molecular Structure on the Refractive Index of Organic Silicon Polymer

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Journal of Donghua University(English Edition) 2017年第4期34卷 503-506页

作者：朱淮军戴子林涂伟萍 Guangdong Research Institute of Rare Metals Guangdong Academy of SciencesGuangzhou 510651China School of Chemistry and Chemical Engineering South China University of TechnologyGuangzhou 510640China

The effects of phenyl content and group distribution on the refractive index of phenyl silicone oil were investigated by synthesis and characterization of silicone oils of different molecular structures.A group contribution function model was established to predict the refractive index. The results showed that refractive index of phenyl silicone oil increased as its phenyl content increased. A linear equation had been established to describe the quantitative relationship between the refractive index and phenyl content.Refractive index values from the group contribution function model showed good consistency with experimental results.

关键词： phenyl silicone oil refractive index phenyl content group contribution method molecular structure

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Temperature Dependence of Density,Viscosity,Thermal Conductivity and Heat Capacity of Vegetable Oils for Their Use as Biofuel in Internal Combustion Engines

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Advances in Chemical Engineering and Science 2019年第1期9卷 44-64页

作者： Augustin SampawindéZongo Gilles Vaitilingom Tizane Daho Christian Caillol Jean-Francois Hoffmann Bruno Piriou Jeremy Valette Bila Gérard Segda Pascal Higelin LPCE Département de physiqueUniversitéOuaga 1 Pr JKZBurkina Faso Unitéde recherche BioWooEB CIRAD MontpellierBat 1673 rue JF BretonMontpellierFrance Laboratoire PRISME Universitéd’Orléans8 rue Léonard de Vinci45072 Orléans Cedex 2France Laboratoire PROMES-CNRS UPR-8521 Universitéde Perpignan Via Domitia Rambla de laThermodynamiqueTecnosudPerpignanFrance

This work gives tools to overcome the difficulty to determine experimentally physical properties for vegetable oils within the range of temperature typically observed during the injection phase in a diesel engine. Knowing vegetable oils’ physical properties to these ranges of temperature is of fundamental importance when modeling their combustion in diesel engine. However, vegetable oils’ experimental physical properties data are rare in the literature for temperature above 523 K. This paper describes experimental measurements and estimation methods for density, dynamic viscosity, thermal conductivity and heat capacity of vegetable oils for this particular range of temperature. The methodology uses several correlative methods using group contribution approach for each property and compares experimental data with predicted one to select the more accurate model. This work has shown the rapeseed and jatropha oils’ physical properties can be satisfactorily predicted as a function of temperature using group contribution approach.

关键词： Rapeseed Oil Jatropha Oil Physical Properties group contribution method Energy Diesel Engine

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