FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1984966168> ?p ?o ?g. }

• W1984966168 endingPage "187" @default.
• W1984966168 startingPage "179" @default.
• W1984966168 abstract "Molecular dynamics simulations were used to study pure liquid ethylene glycol (EG) and EG-water binary mixtures as a function of the molar fraction. Calculations were performed in the isothermal and isobaric (NpT) ensemble. New improvement in the OPLSS-AA-SEI force field was obtained optimizing the Lennard-Jones parameters and charges taking part in 1–4 interactions. With the new force field density and heat of vaporization of pure liquid ethylene glycol were obtained in good agreement with experimental data. The value of the O-C-C-O dihedral was also monitored in the course of force field optimization process. The new optimized force field was named OPLSA-AA-SE-M. Concerning the pure liquid simulation, features observed on the radial distribution functions (RDF) show characteristics of intermolecular and intramolecular hydrogen bonding. The RDF integrations show that each EG molecule in the pure liquid has an average coordination number of five molecules in its first coordination shell. Therefore, the average oxygen-hydrogen contact number due to hydrogen bonding is seven: two of them arising from intramolecular and five from interactions with neighboring molecules. Dihedral angle distributions were calculated, showing the predominance of EG molecules with the O-C-C-O dihedral corresponding to gauche conformations. In the study of water-ethylene glycol binary mixtures, the average structural parameters observed for EG molecules are very similar to the ones found in the pure liquid simulation. RDF analyses also present characteristic features of hydrogen bonding. Particularly, no significant changes were observed on the dihedral angle distributions. The structures of EG-EG and EG-water dimers calculated with OPLS-AA-SEI-M force field and DFT at B3LYP 6-311 g (3df,3pd) level are in very good agreement." @default.
• W1984966168 created "2016-06-24" @default.
• W1984966168 creator A5016532524 @default.
• W1984966168 creator A5064300870 @default.
• W1984966168 date "2005-09-01" @default.
• W1984966168 modified "2023-10-18" @default.
• W1984966168 title "Molecular dynamics simulation of liquid ethylene glycol and its aqueous solution" @default.
• W1984966168 cites W1534826561 @default.
• W1984966168 cites W1539024087 @default.
• W1984966168 cites W1967732339 @default.
• W1984966168 cites W1969992027 @default.
• W1984966168 cites W1981021420 @default.
• W1984966168 cites W1987319639 @default.
• W1984966168 cites W1989189386 @default.
• W1984966168 cites W1999041963 @default.
• W1984966168 cites W2002832239 @default.
• W1984966168 cites W2006092108 @default.
• W1984966168 cites W2012008863 @default.
• W1984966168 cites W2012907468 @default.
• W1984966168 cites W2012923332 @default.
• W1984966168 cites W2014360307 @default.
• W1984966168 cites W2019091969 @default.
• W1984966168 cites W2020953980 @default.
• W1984966168 cites W2023271753 @default.
• W1984966168 cites W2027249214 @default.
• W1984966168 cites W2030362093 @default.
• W1984966168 cites W2032417549 @default.
• W1984966168 cites W2034934946 @default.
• W1984966168 cites W2035266068 @default.
• W1984966168 cites W2035687084 @default.
• W1984966168 cites W2045252455 @default.
• W1984966168 cites W2050896405 @default.
• W1984966168 cites W2055975993 @default.
• W1984966168 cites W2058657879 @default.
• W1984966168 cites W2059839951 @default.
• W1984966168 cites W2067174909 @default.
• W1984966168 cites W2068174159 @default.
• W1984966168 cites W2069549420 @default.
• W1984966168 cites W2070252908 @default.
• W1984966168 cites W2074119491 @default.
• W1984966168 cites W2076381384 @default.
• W1984966168 cites W2078037805 @default.
• W1984966168 cites W2083445589 @default.
• W1984966168 cites W2087277033 @default.
• W1984966168 cites W2088534694 @default.
• W1984966168 cites W2092788941 @default.
• W1984966168 cites W2093486822 @default.
• W1984966168 cites W2123768693 @default.
• W1984966168 cites W2125090241 @default.
• W1984966168 cites W2127416334 @default.
• W1984966168 cites W2140695982 @default.
• W1984966168 cites W2143981217 @default.
• W1984966168 cites W2151916912 @default.
• W1984966168 cites W2166636236 @default.
• W1984966168 cites W239834479 @default.
• W1984966168 cites W2950296051 @default.
• W1984966168 cites W357595748 @default.
• W1984966168 doi "https://doi.org/10.1016/j.theochem.2005.05.017" @default.
• W1984966168 hasPublicationYear "2005" @default.
• W1984966168 type Work @default.
• W1984966168 sameAs 1984966168 @default.
• W1984966168 citedByCount "57" @default.
• W1984966168 countsByYear W19849661682012 @default.
• W1984966168 countsByYear W19849661682013 @default.
• W1984966168 countsByYear W19849661682014 @default.
• W1984966168 countsByYear W19849661682015 @default.
• W1984966168 countsByYear W19849661682016 @default.
• W1984966168 countsByYear W19849661682017 @default.
• W1984966168 countsByYear W19849661682018 @default.
• W1984966168 countsByYear W19849661682019 @default.
• W1984966168 countsByYear W19849661682022 @default.
• W1984966168 countsByYear W19849661682023 @default.
• W1984966168 crossrefType "journal-article" @default.
• W1984966168 hasAuthorship W1984966168A5016532524 @default.
• W1984966168 hasAuthorship W1984966168A5064300870 @default.
• W1984966168 hasConcept C10803110 @default.
• W1984966168 hasConcept C112887158 @default.
• W1984966168 hasConcept C121332964 @default.
• W1984966168 hasConcept C135508586 @default.
• W1984966168 hasConcept C147597530 @default.
• W1984966168 hasConcept C147789679 @default.
• W1984966168 hasConcept C166950319 @default.
• W1984966168 hasConcept C178790620 @default.
• W1984966168 hasConcept C184651966 @default.
• W1984966168 hasConcept C185592680 @default.
• W1984966168 hasConcept C192562407 @default.
• W1984966168 hasConcept C2777516009 @default.
• W1984966168 hasConcept C32909587 @default.
• W1984966168 hasConcept C59593255 @default.
• W1984966168 hasConcept C62520636 @default.
• W1984966168 hasConcept C75079739 @default.
• W1984966168 hasConcept C8010536 @default.
• W1984966168 hasConcept C89025888 @default.
• W1984966168 hasConcept C97355855 @default.
• W1984966168 hasConceptScore W1984966168C10803110 @default.
• W1984966168 hasConceptScore W1984966168C112887158 @default.
• W1984966168 hasConceptScore W1984966168C121332964 @default.
• W1984966168 hasConceptScore W1984966168C135508586 @default.

• next