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Octane prediction from infrared spectroscopic data
摘要： A model for the prediction of research octane number (RON) and motor octane number (MON) of hydrocarbon mixtures and gasoline-ethanol blends has been developed based on infrared spectroscopy data of pure components. Infrared spectra for 61 neat hydrocarbon species were used to generate spectra of 148 hydrocarbon blends by averaging the spectra of their pure components on a molar basis. The spectra of 38 FACE (Fuels for Advanced Combustion Engines) gasoline blends were calculated using PIONA (Paraffin, Isoparaffin, Olefin, Naphthene, and Aromatic) class averages of the pure components. The study sheds light on the significance of dimensional reduction of spectra and shows how it can be used to extract scores with linear correlations to the following important features: molecular weight, paraffinic CH3 groups, paraffinic CH2 groups, paraffinic CH groups, olefinic -CH=CH2 groups, naphthenic CH-CH2 groups, aromatic C-CH groups, ethanolic OH groups, and branching index. Both scores and features can be used as input to predict octane numbers through nonlinear regression. Artificial Neural Network (ANN) was found to be the optimal method where the mean absolute error on a randomly selected test set was within the experimental uncertainty of RON, MON, and octane sensitivity.
关键词： octane prediction,infrared spectroscopy,hydrocarbon blends,artificial neural network,gasoline-ethanol blends,dimensional reduction
更新于2025-09-19 17:13:59
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Quantitative measurements of formaldehyde in the low-temperature oxidation of iso-octane using mid-infrared absorption spectroscopy
摘要： Time-resolved quantitative measurements of formaldehyde (HCHO) in the low-temperature oxidation of iso-octane using a rapid compression machine have been performed with mid-infrared laser absorption spectroscopy. Due to the weak interference of the broadband absorption of iso-octane, a two-color detection scheme was applied to HCHO detection. The cross-sections of HCHO and iso-octane in two colors were measured using the rapid compression machine in the temperature range of 450–737 K and pressure range of 100–700 kPa. The time-resolved quantitative HCHO profiles in the low-temperature oxidation of iso-octane at 0.77 MPa, 645 K, and an equivalence ratio of 1.0 were successfully obtained. The calculated HCHO profiles using the latest chemical kinetic model of iso-octane show the same tendency as the experimental profiles.
关键词： formaldehyde,mid-infrared absorption spectroscopy,iso-octane,low-temperature oxidation,rapid compression machine
更新于2025-09-16 10:30:52
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MANAGEMENT OF GIANT RETINAL TEARS USING TRANSSCLERAL DIODE LASER RETINOPEXY AND SHORT-TERM POSTOPERATIVE TAMPONADE WITH PERFLUORO-N-OCTANE
摘要： To determine the results of pars plana vitrectomy for giant retinal tear detachments using transscleral diode laser retinopexy and short-term postoperative tamponade with perfluoro-n-octane (PFnO). Twenty consecutive patients with fresh giant retinal tears were enrolled in a single-arm prospective study. One case was withdrawn for technical reasons. The remainder all underwent pars plana vitrectomy, PFnO injection, transscleral diode laser retinopexy to the edge of the giant retinal tear, and short-term postoperative heavy liquid tamponade. None of the cases had scleral buckling or lensectomy. Nineteen cases (18 male and 1 female) with a mean age of 41 years (range 10–69 years) were followed up for a period of 6 months. Postoperative tamponade with PFnO was maintained for a mean of 7.6 days (range 4–21 days), after which it was exchanged for sulfur hexafluoride (SF6), perfluoropropane (C3F8) gas, or balanced salt solution. Final reattachment rate was 100%, with 3 (15.7%) patients requiring additional surgery. Best-corrected visual acuity at final follow-up was 20/40 or better in 11 eyes (58%), between 20/60 and 20/200 in 7 (37%), and 20/400 in 1 (5%). In this series of acute giant retinal tears, transscleral diode laser retinopexy together with the use of PFnO for short-term postoperative tamponade achieved excellent anatomical and visual results.
关键词： vitrectomy,giant retinal tear,perfluoro-n-octane,retinal detachment,perfluorocarbon liquid,transscleral diode laser retinopexy
更新于2025-09-12 10:27:22
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Sparse NIR Optimization method (SNIRO) to quantify analyte composition with visible (VIS)/near infrared (NIR) spectroscopy (350nm-2500nm)
摘要： Visual-Near-Infra-Red (VIS/NIR) spectroscopy has led the revolution in high-throughput phenotyping methods used to determine chemical and structural elements of organic materials. In the current state of the art, spectrophotometers used for imaging techniques are either very expensive or too large to be used as a field-operable device. In this study we developed a Sparse NIR Optimization method (SNIRO) that selects a pre-determined number of wavelengths that enable quantification of analytes in a given sample using linear regression. We compared the computed complexity time and the accuracy of SNIRO to Marten’s test, to forward selection test and to LASSO all applied to the determination of protein content in corn flour and meat and octane number in diesel using publicly available datasets. In addition, for the first time, we determined the glucose content in the green seaweed Ulva sp., an important feedstock for marine biorefinery. The SNIRO approach can be used as a first step in designing a spectrophotometer that can scan a small number of specific spectral regions, thus decreasing, potentially, production costs and scanner size and enabling the development of field-operable devices for content analysis of complex organic materials.
关键词： Imaging,VIS/NIR spectroscopy,Ulva sp.,Chemometrics,Multivariate Analysis,Diesel Octane Number,seaweeds,Sparse Linear Regression
更新于2025-09-10 09:29:36
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Molecular Modeling of CO2 and n-Octane in Solubility Process and α-Quartz Nanoslit
摘要： After primary and secondary oil recovery, CO2-enhanced oil recovery (EOR) has become one of the most mentioned technologies in tertiary oil recovery. Since the oil is confined in an unconventional reservoir, the interfacial properties of CO2 and oil are different from in conventional reservoirs, and play a key role in CO2 EOR. In this study, molecular dynamics simulations are performed to investigate the interfacial properties, such as interfacial tension, minimum miscibility pressure (MMP), and CO2 solubility. The vanishing interfacial tension method is used to get the MMP (~10.8 MPa at 343.15 K) which is in agreement with the reported experimental data, quantitatively. Meanwhile, the diffusion coefficients of CO2 and n-octane under different pressures are calculated to show that the diffusion is mainly improved at the interface. Furthermore, the displacement efficiency and molecular orientation in α-quartz nanoslit under different CO2 injection ratios have been evaluated. After CO2 injection, the adsorbed n-octane molecules are found to be displaced from surface by the injected CO2 and, then, the orientation of n-octane becomes more random, which indicates that and CO2 can enhance the oil recovery and weaken the interaction between n-octane and α-quartz surface. The injection ratio of CO2 to n-octane is around 3:1, which could achieve the optimal displacement efficiency.
关键词： molecular dynamics simulation,CO2-enhanced oil recovery,minimum miscibility pressure,α-quartz pore,n-octane
更新于2025-09-04 15:30:14