Synthetic aromatic kerosene property prediction improvements with isomer specific characterization via GCxGC and vacuum ultraviolet spectroscopy

Feldhausen, John; Bell, David C.; Yang, Zhibin; Faulhaber, Conor; Boehm, Randall C.; Heyne, Joshua S.

doi:10.1016/j.fuel.2022.125002

Cited by 18 publications

(15 citation statements)

References 30 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…For example, carbonyls or cyclic alkenes that usually do not occur in conventional fuels and that are hard to discover by conventional pattern matching can also be resolved. Furthermore, the method presented here makes it possible to determine the composition of individual fuels with component accuracy (Figure ) and has not been described in the literature so far. − ,, Such a detailed determination of the composition opens up numerous additional possibilities, for example, in the prediction of additional physical quantities. On the one hand, there is the possibility to improve models for the prediction of critical properties, such as the freezing point, which was previously only possible with large errors. ,, On the other hand, it is possible to predict important combustion properties with high accuracy (see also below).…”

Section: Resultsmentioning

confidence: 99%

“…This can be problematic, especially for novel processes that are only available on a laboratory scale. The determination of the detailed composition by GCxGConly a few milliliters are requiredcoupled with the possibility of simulating parameters represents a decisive option here and has already been demonstrated several times. − , For example, the National Jet Fuel Combustion Program (NJCFP) and the JETSCREEN project have developed a tool for pre-screening SAF candidates that can derive chemical–physical properties based on detailed composition. ,, …”

Section: Introductionmentioning

confidence: 99%

“…The determination of the detailed composition by GCxGC�only a few milliliters are required�coupled with the possibility of simulating parameters represents a decisive option here and has already been demonstrated several times. [22][23][24]41 For example, the National Jet Fuel Combustion Program (NJCFP) and the JETSCREEN project have developed a tool for pre-screening SAF candidates that can derive chemical−physical properties based on detailed composition. 22,41,42 The possibilities of the detected determination of the compositions of complex mixtures by GCxGC are comparable to the number of different systems described in the literature.…”

Section: ■ Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Comprehensive Two-Dimensional Gas Chromatography: A Universal Method for Composition-Based Prediction of Emission Characteristics of Complex Fuels

et al. 2023

View full text Add to dashboard Cite

Liquid fuels such as gasoline, kerosene, or diesel exhibit a very complex chemical composition. The transition toward a sustainable world requires the development of novel alternatives to fossil-based light and middle distillates, leading to a further increase in the composition complexity by the introduction of chemical structures absent in fossil fuels. The transfer of fundamental knowledge on molecular behavior in combustion demands in the first place a reliable analysis of the composition of such fuels, containing hundreds of molecules and chemical structures. This study presents a universal comprehensive two-dimensional gas chromatography (GCxGC) method for the complete group-type to component-by-component analysis of fossil and alternative fuels. The emphasis was placed on the optimized separation of hydrocarbon groups in a large number of different synthetic and fossil fuels and their crude products, with simultaneous sensitive detection by mass spectrometry and flame ionization. The optimized analysis method is applicable for the full range of fossil light to middle distillates as well as various synthetic fuels. In addition to the classification and quantification of the composition in up to 20 chemical groups, the method is characterized by the fact that a component-by-component evaluation is possible. This level of detail is suitable to derive chemicophysical and combustion properties solely from the composition analysis. This is demonstrated by the prediction of the sooting behavior of 20 gasoline fuels including various types of alternative non-petroleum fractions. The sooting tendency is obtained from tabulated molecular Yield Sooting Indices (YSI). The results are successfully validated against smoke point and soot precursor species measurements from a molecular-beam mass spectrometry (MBMS) flow reactor experiment.

show abstract

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Comprehensive Two-Dimensional Gas Chromatography: A Universal Method for Composition-Based Prediction of Emission Characteristics of Complex Fuels

et al. 2023

View full text Add to dashboard Cite

show abstract

“…As mentioned in Section 3.3, in recent years there has been a particular emphasis on developing and deploying lowvolume prescreening methods for modeling and predicting certification-relevant properties for new fuels entering the certification process. These models may be purely data driven (i.e., fuel agnostic) or may incorporate domain knowledge on fuel chemical compositions and properties to further improve model accuracy, including but not limited to features such as isomer compositions and distributions within a sample (Isaacman et al, 2012;Feldhausen et al, 2022;Heyne et al, 2022). Further, experimental methods such as vacuum ultraviolet (VUV) spectroscopy are being explored for improving resolution of compositional data from processes like GCxGC by resolving specific isomers whose individual chemical properties are known, which shows potential for reducing uncertainty in predictive models (Heyne et al, 2022).…”

Section: Evolution Of Sustainable Aviation Fuels Certificationmentioning

confidence: 99%

Evaluation of physicochemical variability of sustainable aviation fuels

Oldani

Solecki²,

Lee³

2022

Front. Energy Res.

View full text Add to dashboard Cite

This study outlines an effort to report on the physicochemical variability of Sustainable Aviation Fuels (SAF), leveraging data from the FAA Alternative Jet Fuels Test Database (AJFTD). The AJFTD, containing fuel sample records of conventional and sustainable aviation fuels to date, was developed by the PIs through the FAA Center of Excellence (ASCENT). With the development of SAF from various feedstocks and processing methods, new approval processes have been developed to accommodate the changing jet fuel landscape. To control for these differences, approval procedures were designed as each new fuel category came through the development pipeline. However, recent studies have suggested that rather than feedstock or processing method, chemical properties and fuel performance can be accurately judged by considering fuel composition characteristics such as carbon chain length, hydrocarbon class, and branching level. To quantify the variability present in recently approved jet fuels, this paper evaluates physicochemical property variability and provides relevant thermophysical property relations for conventional and alternative jet fuels with a discussion of efforts to streamline approval, reducing the time and cost of bringing new SAF to future markets. Findings from this study show that the variability in the composition and properties of SAF as compared to conventional fuels is small enough such that they still satisfy specification requirements outlined by the American Society for Testing and Materials (ASTM) D7566 standards for aviation fuels containing synthesized hydrocarbons.

show abstract

“…In contrast to mass spectrometers, VUV detectors have the ability to discern isomeric structural differences between species and show the potential to be quantitative due to the linearity of response factors . The separation from GC combined with the spectral response from VUV enables isomer-specific identification potential. ,− These approaches currently “identify” species by searching spectral libraries primarily for the highest R 2 match. This approach relies heavily on the completeness of the spectral library.…”

mentioning

confidence: 99%

A Data Set Comparison Method Using Noise Statistics Applied to VUV Spectrum Match Determinations

et al. 2022

View full text Add to dashboard Cite

It has been demonstrated that a pair of spectra exhibiting a coefficient of determination (R 2) as low as 0.976 can originate from the same chemical species in one example, while a different pair of spectra exhibiting an R 2 up to 0.9997 can originate from different chemical species. The R 2 between spectra overlays depends on the signal-to-noise ratio, while the residual between any two spectra should look like noise only when the two spectra originate from the same chemical species. Numerical characteristics of the residual between two high-resolution spectra are invaluable toward the definitive elimination of many plausible matches of reference spectra to the sample spectra of analytes eluted from two-dimensional gas chromatography. Additionally, numerical characteristics beyond R 2 facilitate a logical ranking of all plausible matches, making positive identification of a single-component analyte possible provided a reference spectrum exists for all plausible matches. Specifically, the experimental background noise is shown to follow a Gaussian distribution at all wavelengths, and a method is described to normalize the data such that the numerically adjusted noise distributions are independent of wavelength. The differences between matching spectra are further shown to exhibit numerical characteristics consistent with the background noise’s Gaussian distribution, common to all wavelengths. Seven criteria are described for judging the similarity between spectra: R 2 between the two spectra, R 2 of a Q–Q plot with one axis being ideal Gaussian quantiles and the other axis being the distribution of the numerically adjusted residual quantiles, the maximum count of consecutive (by wavelength) signs in the residual, and the first four moments of the residuals. One exemplar application of the methodology is a definitive match of n-undecane, n-dodecane, and n-tridecane sample spectra to their corresponding reference spectrum, which is among the most challenging set of species within the volatility range of jet fuel to differentiate by spectral methods. While this example is a significant stress test of the approach, the utility of the methodology generally is in the subtle math and transparent criteria that unambiguously identify mismatches because the distributions of residuals between mismatching spectra are very clearly not Gaussian and have a high consecutive sign count, even in cases where the R 2 between the compared spectra is ambiguous.

show abstract

Synthetic aromatic kerosene property prediction improvements with isomer specific characterization via GCxGC and vacuum ultraviolet spectroscopy

Cited by 18 publications

References 30 publications

Comprehensive Two-Dimensional Gas Chromatography: A Universal Method for Composition-Based Prediction of Emission Characteristics of Complex Fuels

Comprehensive Two-Dimensional Gas Chromatography: A Universal Method for Composition-Based Prediction of Emission Characteristics of Complex Fuels

Evaluation of physicochemical variability of sustainable aviation fuels

A Data Set Comparison Method Using Noise Statistics Applied to VUV Spectrum Match Determinations

Contact Info

Product

Resources

About