FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2884766512> ?p ?o ?g. }

• W2884766512 endingPage "9920" @default.
• W2884766512 startingPage "9912" @default.
• W2884766512 abstract "Recent molecular dynamics (MD) simulations from various laboratories have advanced the general understanding of electrospray ionization (ESI)-related processes. Unfortunately, computational cost has limited most of those previous endeavors to ESI droplets with radii of ∼3 nm or less, which represent the low end of the size distribution in the ESI plume. The current work extends this range by conducting simulations on aqueous ESI droplets with radii of 5.5 nm (∼23 000 water molecules). Considering that computational cost increases with r6, this is a significant step forward. We focused on the ESI process for polypropylene glycol (PPG) which is a common ESI-MS calibrant. Different chain lengths (PPG10, 30, and 60) were tested in droplets that were charged with excess Na+. Solvent evaporation and Na+ ejection, with occasional progeny droplet formation, kept the systems at 80-100% of the Rayleigh limit throughout their life cycle. PPG chains migrated to the droplet surface where they captured Na+ via binding to ether oxygens. Various possible pathways for PPG release into the gas phase were encountered. Some PPG10 runs showed ejection from the droplet surface, consistent with the ion evaporation model (IEM). In other instances, PPG was released after near-complete solvent evaporation, as envisioned by the charged residue model (CRM). A third avenue was the partial separation from the droplet to form double or single-tailed structures, with subsequent chain detachment from the droplet. This last pathway is consistent with the chain ejection model (CEM). Immediately after detachment many chains were electrostatically stretched, but they subsequently collapsed into compact conformers. Extended structures were retained only for the most highly charged ions. Our simulations were complemented by ESI-MS and ion mobility measurements. MD-predicted charge states and collision cross sections were in agreement with these experimental data, supporting the mechanistic insights obtained." @default.
• W2884766512 created "2018-08-03" @default.
• W2884766512 creator A5019862287 @default.
• W2884766512 creator A5043420751 @default.
• W2884766512 creator A5068591519 @default.
• W2884766512 date "2018-07-19" @default.
• W2884766512 modified "2023-09-26" @default.
• W2884766512 title "Electrospray Ionization of Polypropylene Glycol: Rayleigh-Charged Droplets, Competing Pathways, and Charge State-Dependent Conformations" @default.
• W2884766512 cites W1031578623 @default.
• W2884766512 cites W1651084065 @default.
• W2884766512 cites W1854829856 @default.
• W2884766512 cites W1874437252 @default.
• W2884766512 cites W1971124725 @default.
• W2884766512 cites W1971258832 @default.
• W2884766512 cites W1974830441 @default.
• W2884766512 cites W1975469107 @default.
• W2884766512 cites W1976727092 @default.
• W2884766512 cites W1976824047 @default.
• W2884766512 cites W1978216187 @default.
• W2884766512 cites W1979497806 @default.
• W2884766512 cites W1983184078 @default.
• W2884766512 cites W1992276902 @default.
• W2884766512 cites W1994828004 @default.
• W2884766512 cites W1996874245 @default.
• W2884766512 cites W1998199268 @default.
• W2884766512 cites W1998225250 @default.
• W2884766512 cites W1998610472 @default.
• W2884766512 cites W1999130015 @default.
• W2884766512 cites W1999152264 @default.
• W2884766512 cites W1999365897 @default.
• W2884766512 cites W2000094848 @default.
• W2884766512 cites W2000456051 @default.
• W2884766512 cites W2002281201 @default.
• W2884766512 cites W2004627688 @default.
• W2884766512 cites W2008277034 @default.
• W2884766512 cites W2016131879 @default.
• W2884766512 cites W2047311903 @default.
• W2884766512 cites W2065843920 @default.
• W2884766512 cites W2068870284 @default.
• W2884766512 cites W2073931005 @default.
• W2884766512 cites W2077323290 @default.
• W2884766512 cites W2078217563 @default.
• W2884766512 cites W2078450003 @default.
• W2884766512 cites W2078983767 @default.
• W2884766512 cites W2080216143 @default.
• W2884766512 cites W2085598335 @default.
• W2884766512 cites W2089214055 @default.
• W2884766512 cites W2094667017 @default.
• W2884766512 cites W2109154308 @default.
• W2884766512 cites W2114442129 @default.
• W2884766512 cites W2114501282 @default.
• W2884766512 cites W2115569106 @default.
• W2884766512 cites W2149789639 @default.
• W2884766512 cites W2165192566 @default.
• W2884766512 cites W2166981099 @default.
• W2884766512 cites W2171268876 @default.
• W2884766512 cites W2230658567 @default.
• W2884766512 cites W2238595014 @default.
• W2884766512 cites W2320420686 @default.
• W2884766512 cites W2324449369 @default.
• W2884766512 cites W2329151748 @default.
• W2884766512 cites W2333112136 @default.
• W2884766512 cites W2463867582 @default.
• W2884766512 cites W2528608932 @default.
• W2884766512 cites W2579958701 @default.
• W2884766512 cites W2588017397 @default.
• W2884766512 cites W2604640620 @default.
• W2884766512 cites W2625241052 @default.
• W2884766512 cites W2737952415 @default.
• W2884766512 cites W2740770322 @default.
• W2884766512 cites W2742745260 @default.
• W2884766512 cites W2744543622 @default.
• W2884766512 cites W2953195358 @default.
• W2884766512 cites W4211180812 @default.
• W2884766512 cites W4237761670 @default.
• W2884766512 doi "https://doi.org/10.1021/acs.analchem.8b02115" @default.
• W2884766512 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30024742" @default.
• W2884766512 hasPublicationYear "2018" @default.
• W2884766512 type Work @default.
• W2884766512 sameAs 2884766512 @default.
• W2884766512 citedByCount "20" @default.
• W2884766512 countsByYear W28847665122019 @default.
• W2884766512 countsByYear W28847665122020 @default.
• W2884766512 countsByYear W28847665122021 @default.
• W2884766512 countsByYear W28847665122022 @default.
• W2884766512 countsByYear W28847665122023 @default.
• W2884766512 crossrefType "journal-article" @default.
• W2884766512 hasAuthorship W2884766512A5019862287 @default.
• W2884766512 hasAuthorship W2884766512A5043420751 @default.
• W2884766512 hasAuthorship W2884766512A5068591519 @default.
• W2884766512 hasBestOaLocation W28847665122 @default.
• W2884766512 hasConcept C113196181 @default.
• W2884766512 hasConcept C121332964 @default.
• W2884766512 hasConcept C127413603 @default.
• W2884766512 hasConcept C145148216 @default.
• W2884766512 hasConcept C147597530 @default.
• W2884766512 hasConcept C147789679 @default.
• W2884766512 hasConcept C159467904 @default.

• next