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QSPR Study on the Boiling Points of Some Oxygenand Sulfur-containing Organic Compounds 被引量:1
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作者 陈建挺 刘红玲 +2 位作者 王甫洋 于红霞 李定龙 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2009年第12期1561-1568,共8页
Structural and thermodynamic parameters of 56 oxygen-containing and 56 sulfur- containing organic compounds were computed at the B3LPY/6-311G** level using density functional theory (DFT) method. Furthermore,the d... Structural and thermodynamic parameters of 56 oxygen-containing and 56 sulfur- containing organic compounds were computed at the B3LPY/6-311G** level using density functional theory (DFT) method. Furthermore,the dependent equations between the experimental data of boiling points (Tb) and theoretical parameters were proposed with SPSS12.0 for windows software,whose correlation coefficients R2 are 0.933 and 0.945. These dependent equations were validated by cross-validation method (q2 are 0.923 and 0.929,respectively). VIF (variance inflation factors) and t-value methods were also used to verify the significance and self-correlationship of each variable. Results indicate that our dependent equation exhibits good prediction ability,and molecular polarizability (α) is the main factor affecting the Tb of oxygen- and sulfur-containing organic compounds. To our interest,obvious dependence could also be found among the oxygen- and sulfur-containing organic compounds' experimental data of boiling points (Tb) with R^2 of 0.857. 展开更多
关键词 boiling points oxygen-containing organic compounds sulfur-containing organic compounds quantitative structure-property relationship (QSPR) DFT
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STUDY ON RULE OF THE BOILING POINTS OF 1-HALOALKANES
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作者 Ping MEI Department of Chemistry, Jianghan Petroleum Institute, Shashi, China,434102 Caihua NI Yegao YING Department of Chemistry, Jingzhou Teacher’s College, Jingzhou,China,434104 《Chinese Chemical Letters》 SCIE CAS CSCD 1991年第1期73-74,共2页
There are many reports on the study of boiling point of paraffins, but less work has been done about those of alkylhalides. Recently, J.Correia
关键词 STUDY ON RULE OF THE boiling points OF 1-HALOALKANES
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Structural Vector Description and Estimation of Normal Boiling Points for 66 Aromatic Hydrocarbons
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作者 Shu Shen LIU Chun Sheng YIN +1 位作者 Shao Xi CAI Zhi Liang LI 《Chinese Chemical Letters》 SCIE CAS CSCD 2000年第12期1089-1092,共4页
A molecular vector-type descriptor containing 6 variables is used to describe the structure of aromatic hydrocarbons (AHs) and relate to normal boiling points (bp) of AHs. The col relation coefficient (R) between the ... A molecular vector-type descriptor containing 6 variables is used to describe the structure of aromatic hydrocarbons (AHs) and relate to normal boiling points (bp) of AHs. The col relation coefficient (R) between the estimated bp and experimental bp is 0.9988 and the root mean square error (RMS) is 7.907 degreesC for 66 AHs. The RMS obtained by cross-validation is 9.131 degreesC, which implies the relationship model having good prediction ability. 展开更多
关键词 molecular vector-type descriptor aromatic hydrocarbon normal boiling point
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Changes of Petroleum Acid Distribution Characterized by FT-ICR MS in Heavy Acidic Crude Oil after True Boiling Point Distillation 被引量:8
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作者 Liu Yingrong Zhang Qundan +3 位作者 Wang Wei Liu Zelong Zhu Xinyi Tian Songbai 《China Petroleum Processing & Petrochemical Technology》 SCIE CAS 2014年第1期8-12,共5页
The molecular transformations of carboxylic acids in heavy acidic SL crude before and after true boiling point distillation were examined by ultra-high resolution negative-ion electrospray ionization(ESI) Fourier tran... The molecular transformations of carboxylic acids in heavy acidic SL crude before and after true boiling point distillation were examined by ultra-high resolution negative-ion electrospray ionization(ESI) Fourier transform ion cyclotron resonance mass spectrometry(FT-ICR MS). The acid class(heteroatom number), type(z numbers) and carbon number distributions were positively characterized. It was found out that the total acid number(TAN) of SL crude decreased after true boiling point distillation, and the abundance of O2 class in mass spectra was also found to be reduced from 67.6% to 34.5% in SL TBP mixed crude as measured by MS spectra, indicating to a potential carboxylic acid decomposition. However, it was interesting that the carboxylic acids type distribution in both oils was almost the same although their relative abundance in SL TBP mixed crude turned to be much lower, suggesting that various petroleum carboxylic acid types have the similar thermal decomposition reaction behavior. Furthermore, for each O2 type of acids in SL TBP mixed crude, the abundance of carboxylic acids with carbon number higher than 35 was reduced greatly, especially for those with carbon number higher than 60, the mass peaks of which were nearly totally removed, indicating that the large carboxylic acid molecules in heavy fractions decomposed more significantly because of longer heating time during the true boiling point distillation process. As a result, the reduction of TAN may be caused by the thermal decomposition of carboxylic acids especially those with high carbon number, suggesting that quick distillation or much lower pressure is required to avoid the thermal decomposition. 展开更多
关键词 true boiling point distillation carboxylic acid ESI FT-ICR MS acidic crude total acid number(TAN)
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Position Group Contribution Method for Predicting the Normal Boiling Point of Organic Compounds 被引量:7
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作者 王强 马沛生 +1 位作者 王昶 夏淑倩 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2009年第2期254-258,共5页
A new position group contribution model is proposed for the estimation of normal boiling data of organic compounds involving a carbon chain from C2 to C18.The characteristic of this method is the use of position distr... A new position group contribution model is proposed for the estimation of normal boiling data of organic compounds involving a carbon chain from C2 to C18.The characteristic of this method is the use of position distribution function.It could distinguish most of isomers that include cis-or trans-structure from organic compounds.Contributions for hydrocarbons and hydrocarbon derivatives containing oxygen,nitrogen,chlorine,bromine and sulfur,are given.Compared with the predictions,results made use of the most common existing group contribution methods,the overall average absolute difference of boiling point predictions of 417 organic compounds is 4.2 K;and the average absolute percent derivation is 1.0%,which is compared with 12.3 K and 3.2% with the method of Joback,12.1 K and 3.1% with the method of Constantinou-Gani.This new position contribution groups method is not only much more accurate but also has the advantages of simplicity and stability. 展开更多
关键词 normal boiling point PREDICTION position group contribution
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Support vector regression modeling in recursive just-in-time learning framework for adaptive soft sensing of naphtha boiling point in crude distillation unit 被引量:4
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作者 Venkata Vijayan S Hare Krishna Mohanta Ajaya Kumar Pani 《Petroleum Science》 SCIE CAS CSCD 2021年第4期1230-1239,共10页
Prediction of primary quality variables in real time with adaptation capability for varying process conditions is a critical task in process industries.This article focuses on the development of non-linear adaptive so... Prediction of primary quality variables in real time with adaptation capability for varying process conditions is a critical task in process industries.This article focuses on the development of non-linear adaptive soft sensors for prediction of naphtha initial boiling point(IBP)and end boiling point(EBP)in crude distillation unit.In this work,adaptive inferential sensors with linear and non-linear local models are reported based on recursive just in time learning(JITL)approach.The different types of local models designed are locally weighted regression(LWR),multiple linear regression(MLR),partial least squares regression(PLS)and support vector regression(SVR).In addition to model development,the effect of relevant dataset size on model prediction accuracy and model computation time is also investigated.Results show that the JITL model based on support vector regression with iterative single data algorithm optimization(ISDA)local model(JITL-SVR:ISDA)yielded best prediction accuracy in reasonable computation time. 展开更多
关键词 Adaptive soft sensor Just in time learning Regression Support vector regression Naphtha boiling point
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Application of Molecular Distillation Process to Extend the True Boiling Point Curve of Petroleum Residues 400 ℃ + 被引量:4
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作者 Erica Roberta Lovo da Rocha Melina Savioli Lopes +3 位作者 Maria Regina Wolf Maciel Rubens Maciel Filho Cesar Benedito Batistella Lilian Carmem Medina 《Journal of Chemistry and Chemical Engineering》 2011年第2期116-120,共5页
True Boiling Point (TBP) distillation is one of the most common experimental techniques for determination of petroleum properties. The methods for performing TBP distillation experiments are described by ASTM D2892 ... True Boiling Point (TBP) distillation is one of the most common experimental techniques for determination of petroleum properties. The methods for performing TBP distillation experiments are described by ASTM D2892 and by ASTM D5236. However, these methods are established for petroleum fractions that reach temperatures up to 565 ~C. In this work, two petroleum residues were distilled in a falling film molecular distillation prototype and the data were used to obtain the extension of the TBP curve above a temperature of 565 ~C. It was possible to extend the TBP curve of both petroleum up to temperatures close to 700 ~C with consistency and continuity in comparison to the standard curve. In addition, an amount of raw material that was been treated as residue could be reused. 展开更多
关键词 Molecular distillation true boiling point petroleum fraction.
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Boiling Point Distribution of Hydrocarbon Types in Diesel Using Solid-Phase Extraction Followed by GC/FID-EIMS 被引量:1
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作者 Li Chengwei Tian Songbai Liu Zelong Zhu Xinyi 《China Petroleum Processing & Petrochemical Technology》 SCIE CAS 2008年第3期13-21,共9页
In this paper, a method was established to determine the boiling point distribution of hydrocarbon types in diesel. The diesel sample was separated into the saturate and aromatic fractions by means of solid-phase extr... In this paper, a method was established to determine the boiling point distribution of hydrocarbon types in diesel. The diesel sample was separated into the saturate and aromatic fractions by means of solid-phase extraction (SPE), and each fraction was analyzed by GC/FID-EIMS. According to the relationship between boiling point and retention time of n-paraffins in the chromatogram, the percentages of saturates and aromatics at each temperature interval were calculated. According to the average mass spectra of the saturate and aromatic fractions at each temperature interval, the hydrocarbon types of the sample were identified through summation of characteristic mass fragments. Using this method, the changes in composition of diesel during hydrotreating process were studied. The results showed that hydrogenation of aromatics is the main reaction during the hydrotreating process. The more rings the aromatics have, the easier the hydrogenation reactions would take place. The aromatics were converted into cycloparaffins via the hydrogenation and saturation process, leading to an increase in low boiling point fractions in the hydrotreated oil. 展开更多
关键词 boiling point distribution hydrocarbon type DIESEL GC/FID-EIMS solid-phase extraction
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INTERSECTION POINT RULE OF THE RETENTION VALUE AND NORMAL BOILING POINT OF THE HOMOLOGUES IN REVERSED-PHASE HIGH-PERFORMANCE LIQUID CHROMATOGRAPHY 被引量:1
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作者 Fu An WANG Chang Sheng YANG +1 位作者 Wen Chang WANG Yuan Li JIANG 《Chinese Chemical Letters》 SCIE CAS CSCD 1991年第8期637-640,共4页
In this paper, a linear relationship between the logarithm of capacity factor k and normal boiling point to of the homologues has been derived, based on the basic retention equation of liquid chromatography according ... In this paper, a linear relationship between the logarithm of capacity factor k and normal boiling point to of the homologues has been derived, based on the basic retention equation of liquid chromatography according to statistical thermodyoamics proposed by professor Ln Peizhang and others, This equation has been verified by a large number of experimental data, all the strsight lines of lnk- of bumologues for different mobile phass coaiposltion cross each other at the same point, So the intereection point equation van proposed, wbich was used to prodict the retention valu, the result was satisfactory. 展开更多
关键词 BURR INTERSECTION POINT RULE OF THE RETENTION VALUE AND NORMAL boiling POINT OF THE HOMOLOGUES IN REVERSED-PHASE HIGH-PERFORMANCE LIQUID CHROMATOGRAPHY
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A Review on Flow Boiling of the Fluid with Lower Boiling Point in Micro-Channels
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作者 ZHANG Zhiqiang JIA Li DANG Chao 《Journal of Thermal Science》 SCIE EI CSCD 2024年第1期1-17,共17页
With the advancement of micro machining technology,the high-heat-flux removal from miniature electronic devices and components has become an attractive topic.Flow boiling in micro-channels is an optimal form of heat t... With the advancement of micro machining technology,the high-heat-flux removal from miniature electronic devices and components has become an attractive topic.Flow boiling in micro-channels is an optimal form of heat transfer and has been widely employed in high-heat-flux cooling applications.This comprehensively-reviewed article focused on the available recent literatures of experimental investigation regarding the flow boiling heat transfer and unstable behaviors of the fluid with lower boiling point in micro-channels.The thermal-fluid characteristics and potential heat transfer mechanisms of low-boiling-point fluids flow boiling in different narrow passages were summarized and discussed.The literatures regarding the pressure drop and occurrence of the unstable phenomena existing in two-phase flow boiling process were also discussed.The emphasis was given to the heat transfer enhancement methods as well as instability elimination,and various methods such as modification of surface and channel flow geometries were considered.Some future researches in the field of micro-scale flow boiling were suggested. 展开更多
关键词 flow boiling lower boiling point fluids mini/micro-channels INSTABILITIES enhancement SUPPRESSION
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Classification and Distribution of Common Aroma Components in Tobacco Leaf Based on Their Physical and Chemical Properties 被引量:4
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作者 詹军 周芳芳 +6 位作者 朱海滨 高侠飞 毛春堂 王柱石 严君 陈少鹏 张晓龙 《Agricultural Science & Technology》 CAS 2013年第9期1358-1364,共7页
[Objective] This study was aimed to find a new method for the classification of common aroma components in tobacco leaves. [Method] Sixty-four common aroma components in tobacco leaves were classified by cluster analy... [Objective] This study was aimed to find a new method for the classification of common aroma components in tobacco leaves. [Method] Sixty-four common aroma components in tobacco leaves were classified by cluster analysis based on their relative molecular weight. The contents and distribution of aroma components in another 71 C3F and 64 B2F tobacco leaf samples were analyzed by using the new method. [Result] The 64 common aroma components were divided into three categories trough the cluster analysis based on their molecular weight. CategoryⅠ consisted of 12 aroma components which had high molecular weight(281.308±21.536on average) and high boiling point(371.311±29.904 ℃ on average). Category Ⅱ included 27 components which had low molecular weight(103.722 ± 13.115 on average) and low boiling point(176.132±42.342 ℃ on average). Category Ⅲ included 25components which had middle molecular weight(175.393 ± 24.906 on average) and middle boiling point(250.562±45.431 ℃ on average). The content of high-molecularweight aroma components in middle leaves(547.344±224.391 μg/g) was much higher than that in upper leaves(477.549±182.066 μg/g). The content of low-molecularweight aroma component in middle leaves(17.468±3.459 μg/g) was also significantly higher than that in upper leaves(15.936±3.456 μg/g). The content of middle-molecular-weight aroma component in middle leaves(44.931 ±8.953 μg/g) was extremely significantly higher than that in upper leaves(37.997±6.042 μg/g). [Conclusion] This study proposed a new way to classify the aroma components in flue-cured tobacco leaves using the relative molecular weight as the index, which will provide theoretical reference for developing special tobacco leaves. 展开更多
关键词 Physical and chemical properties Flue-cured tobacco Aroma components Molecular weight boiling point DENSITY CLASSIFICATION
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Vacuum press drying studies on two fast-growing Indian wood species 被引量:2
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作者 Shailendra Kumar Rushikesh R.Topare Jitendra Nagar 《Journal of Forestry Research》 SCIE CAS CSCD 2018年第3期857-862,共6页
Two fast-growing Indian species, Melia composita Benth. and Eucalyptus tereticornis Sm., which have different sets of physical properties, were dried together in a vacuum press dryer(VPD) under two drying conditions,i... Two fast-growing Indian species, Melia composita Benth. and Eucalyptus tereticornis Sm., which have different sets of physical properties, were dried together in a vacuum press dryer(VPD) under two drying conditions,i.e., above boiling point(ABP) and below boiling point(BBP). The ABP and BBP conditions were maintained by keeping the temperature constant at 75 ℃ and maintaining two pressure levels: 300 mm of Hg(ABP) and 450 mm of Hg(BBP). In order to understand pressure conditions at the core during vacuum drying, a cylindrical brass pipe was inserted in both wood cores and attached with pressure gauges placed outside of the VPD. The results indicate that the Melia wood core attained equilibrium pressure immediately with the pressure of VPD, while Eucalyptus attained it very slowly, reaching equilibrium at later stages of drying when cracks and checks advanced to the core.The drying rate was higher for Melia than Eucalyptus under both drying conditions. The drying rate of Melia(ABP) was higher than Melia(BBP), however, the drying rate for Eucalyptus(ABP) was not significantly different from the BBP drying rate. 展开更多
关键词 Vacuum press drying Melia composita Eucalyptus tereticornis boiling point Wood core pressure
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A simulation of diesel hydrotreating process with real component method 被引量:1
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作者 Zengzhi Du Chunxi Li +1 位作者 Wei Sun Jianhong Wang 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2015年第5期780-788,共9页
Computer simulation is a good guide and reference for development and research on petroleum refining processes. Traditionally, pseudo-components are used in the simulation, in which their physical properties are estim... Computer simulation is a good guide and reference for development and research on petroleum refining processes. Traditionally, pseudo-components are used in the simulation, in which their physical properties are estimated by empirical relations and cannot be associated with actual chemical reactions, as no molecular structure is available for pseudo-components. This limitation can be overcome if real components are used. In this paper, a real component based method is proposed for the simulation of a diesel hydrotreating process by using the software of Unisim Design. This process includes reaction units and distillation units. The chemical reaction network is established by analyzing the feedstock. The feedstock is characterized by real components, which are obtained based on true boiling point curve. Simulation results are consistent with actual data. 展开更多
关键词 Simulation Real components Diesel hydrotreating True boiling point
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Systematic Studies on Corelation Between Hydrophobic Constant P and Solute Physico-chemical Parameters
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作者 BAI Jian-e SUN Zhao-lin +5 位作者 Song Li-juan Zhang Su-ping CHEN Wei-ping ZHOU Hai-feng LIU Man-cang HU Zhi-de 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 1997年第4期86-92,共7页
SystematicStudiesonCorelationBetweenHydrophobicConstantPandSolutePhysico┐chemicalParameters*BAIJian-e(Depart... SystematicStudiesonCorelationBetweenHydrophobicConstantPandSolutePhysico┐chemicalParameters*BAIJian-e(DepartmentofChemistry,L... 展开更多
关键词 Partition coefficient Carbon number Homologous series Molar volume boiling point
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Layer-by-layer slot-die coated high-efficiency organic solar cells processed using twin boiling point solvents under ambient condition 被引量:3
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作者 Yu Yang Erming Feng +8 位作者 Hengyue Li Zichao Shen Wanrong Liu Jingbo Guo Qun Luo Jidong Zhang Guanghao Lu Changqi Ma Junliang Yang 《Nano Research》 SCIE EI CSCD 2021年第11期4236-4242,共7页
Layer-by-layer (LbL) strategy has been developed to form bulk heterojunction (BHJ) structure for processing efficient organic solar cells (OSCs). Herein, LbL slot-die coating with twin boiling point solvents (TBPS) st... Layer-by-layer (LbL) strategy has been developed to form bulk heterojunction (BHJ) structure for processing efficient organic solar cells (OSCs). Herein, LbL slot-die coating with twin boiling point solvents (TBPS) strategy was developed to fabricate highly efficient OSCs, which matches with large-scale, high throughput roll-to-roll (R2R) industrialized mass process. The TBPS strategy could produce high-quality thin film without any additive, leading to the optimized vertical phase separation with interpenetrating nanostructures, as well as the enhanced charge transport and extraction. Thus, the power conversion efficiency up to 14.42% was achieved for [(2,6-(4,8-bis(5-(2-ethylhexyl-3-fluoro)thiophen-2-yl)-benzo [1,2-b:4,5-b′]dithiophene))-alt-(5,5-(1′,3′-di-2-thienyl-5′,7′-bis(2-ethylhexyl)benzo[1′,2′-c:4′,5′-c′]dithiophene-4,8-dione)]:2,2′-((2Z,2′Z)-((12,13-bis(2-ethylhexyl)-3,9-diundecyl-12,13-dihydro-[1,2,5]thiadiazolo[3,4-e]thieno[2″,3″:4″,5″]thieno[2′,3′:4,5]pyrrolo[3,2-g]thieno[2′,3′:4,5]thieno[3,2-b]indole-2,10-diyl)bis(methanylylidene)) bis(5,6-difluoro-3-oxo-2,3-dihydro-1H-indene-2,1-diylidene))dimalononitrile (PM6:Y6) OSCs fabricated via sequentially LbL slot-die coating using the TBPS strategy under ambient condition. The research provides a potential route for industrialized production of high-efficiency and large-area OSC devices. 展开更多
关键词 organic solar cells slot-die coating twin boiling point solvent layer-by-layer(LbL) vertical phase separation
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