2019
DOI: 10.1002/rcm.8400
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Application of molecular dynamics simulation to improve the theoretical prediction for collisional cross section of aromatic compounds with long alkyl chains in crude oils

Abstract: Rationale Molecular dynamics (MD) simulations with finite temperature were performed to improve the theoretical prediction of collisional cross section (CCS) values, especially for aromatic compounds containing long alkyl chains. Methods In this study, the CCS values of 11 aromatic compounds with long alkyl chains were calculated by MD simulations while considering internal energy at 300, 500, and 700 K, and the results were compared with experimentally determined values. Results The CCS values calculated at h… Show more

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Cited by 15 publications
(7 citation statements)
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“…The separation of isomers using IM-MS has been reported in prior literature (Lalli et al, 2015). In addition, the CCS measurement can be performed for the structural characterization of compounds in a complex mixture (Ahmed et al, 2011;Becker et al, 2008;Santos et al, 2015) Experimental details for accurate CCS measurements have also been described (Gabelica et al, 2019;Lim, Davidson, et al, 2019;Lim, Park, et al, 2019). Fernandez-Lima et al (2009) and Leyva et al (2020) showed that complementary FT-ICR MS and IM-MS analyses of crude oils could resolve the compositional Kostyukevich, Kononikhin, Popov, Kharybin, et al, 2013.…”
Section: Orthogonal Approaches For Structural Identificationmentioning
confidence: 99%
“…The separation of isomers using IM-MS has been reported in prior literature (Lalli et al, 2015). In addition, the CCS measurement can be performed for the structural characterization of compounds in a complex mixture (Ahmed et al, 2011;Becker et al, 2008;Santos et al, 2015) Experimental details for accurate CCS measurements have also been described (Gabelica et al, 2019;Lim, Davidson, et al, 2019;Lim, Park, et al, 2019). Fernandez-Lima et al (2009) and Leyva et al (2020) showed that complementary FT-ICR MS and IM-MS analyses of crude oils could resolve the compositional Kostyukevich, Kononikhin, Popov, Kharybin, et al, 2013.…”
Section: Orthogonal Approaches For Structural Identificationmentioning
confidence: 99%
“…According to figs. 1 and 2 shows, you can see two kinds of samples in between 3000-2750 peaks, indicates that northwest Xun son leaves and stems are -CH 3 , wave peak, there may be an alkyl compounds [34,35]. The two samples have wave peaks and peaks between 1600 and 1500, indicating that O-H is present and aldehydes may exist.…”
Section: The Ft-ir Analysis Resultsmentioning
confidence: 95%
“…Farenc et al proposed a simple indicator to estimate the isomeric content of highly complex mixtures, based on the full width at half-maximum of the extracted ion mobility peak. Lim and co-workers , determined collisional cross sections of aromatic compounds in crude oil and further developed molecular dynamics simulations to improve the theoretical prediction for collisional cross sections of aromatic compounds with long alkyl chains in crude oils.…”
Section: Ion Mobility Mass Spectrometrymentioning
confidence: 99%