10Adopting the petroleomics concept, significant effort has been made to create extensive databases of 11 molecular structures and chemical and physical properties of complex petroleum mixtures. By 12 collating the available information provided by petroleomics, this study develops a new 13 structure-based lumping kinetic model for hydrodesulfurization (HDS) of light gas oil. An advanced 14 experimentation system, analytical technique, and computer software tool are employed to generate 15 the necessary data. The model contains 16 structure-based lumps, each of which includes species 16 having similar structure and reactivity. The model allows for the tracking of changes in molecular 17 structure type of the input and output mixtures during HDS. Its prediction capability is validated over 18 a wide range of HDS operation temperatures (200°C-375°C). Petroleomics has emerged as a new field in petroleum technology. 17,18 In petroleomics, all petroleum 35 components are characterized and their properties and reactivity are correlated with the composition 36 data. The application of petroleomics promises a variety of opportunities for the efficient use of both 37 conventional and unconventional crude oils, the elimination of control and operation problems, and 38 the reduction of production costs. The advanced analytical technique Fourier Transform Ion 39 Cyclotron Resonance Mass Spectrometry (FT-ICR MS) has allowed for the characterization of 40 thousands of molecular structures 19 . New computer software tool KMT (Kinetic Modeler's Toolbox) 41 has stimulated the development of molecular-level kinetic models. 20-26 By combining a high 42 throughput experimentation (HTE) system, FT-ICR MS and KMT, Japan Petroleum Energy Center 43 has successfully developed a petro-informatics platform (PIP) 27 , which comprises large databases of 44 the elemental compositions, physical properties, and reactivity behaviors of different petroleum 45 fractions. Froment and co-workers developed single-event concept for building detail kinetic models 46 capable of describing the chemistry transformation of each molecule involved in the feedstocks. 28,29 47 Owing to inclusion of a large number of elementary reactions and chemical species, such 48 molecular-level kinetic models cannot be applied to the design, simulation, and optimization of 49 refinery reactors which are frequently performed via process simulators. 50 This study aims to develop a new structure-based lumping kinetic model for HDS of LGO (LGO-51 HDS). The chemical species involved in the feedstock and product mixtures are lumped in light of 52 types of molecular structures. To build the model, data are obtained from different sources: HTE, 53 FT-ICR MS, and KMT. The model is developed through a new approach that includes the following 54 steps: (1) analyzing elementary reaction rates to reduce unimportant reactions; (2) grouping reactant 55 species into lumps and defining the lump-based reaction network; (3) building a lump-based reaction 56 kinetic model; and (4) estimating ...
In this study, a core structure estimation method for molecules in heavy petroleum fractions was developed based on Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS). The mass analysis of molecules in Middle Eastern vacuum residue was performed by a combination of FT-ICR MS with a fractionation technique. In addition, to obtain mass information about the core structures, collision induced dissociation Fourier transform ion cyclotron resonance mass spectrometry (CID FT-ICR MS) was performed for the three or more-ring aromatic fraction (3A) and asphaltene (As) fractions. The differences in the double bond equivalent (DBE) distribution before and after CID indicate that the dissociation of the internal linkages of the parent ions had occurred, implying that archipelago-type molecules were contained in the 3A and As fractions. The proposed method enabled us to assign a core structure to each detected fragment ion successfully. The estimated core structures of the As fraction are similar to the core structures proposed in previous studies. Thus, the proposed method provides reasonable core structures for heavy petroleum fractions.
The surface tension of heavy oil and its temperature dependence were measured by the pendant drop method under atmospheric pressure in the temperature range of 30 to 250 °C. The surface tension was determined by fitting the numerical solution of the Young-Laplace equation to the image of a droplet hanging at the tip of a 1/16" stainless steel tube. The distillates and residues fractionated by vacuum distillation of atmospheric residue and bitumen were used as samples. The surface tensions of all samples decreased linearly with temperature. The fractionation of samples by column chromatography revealed that the samples, which were poor in saturates and rich in aromatics, had higher surface tension. In addition, a model on the basis of the principle of corresponding states was used to predict the surface tension of heavy oil. It was demonstrated that the model was capable of predicting the surface tension of the distillates with good accuracy, but it was insufficient to predict the surface tension of residue.
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