FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2026857478> ?p ?o ?g. }

• W2026857478 endingPage "10768" @default.
• W2026857478 startingPage "10758" @default.
• W2026857478 abstract "The ability of simple potential functions to describe the properties of liquid water at a range of thermodynamic state points has been explored. These simple potential function models represent a water molecule by a set of sites, either rigid or flexible relative to each other, that interact with a simple, generally classical, Hamiltonian, which has parameters that are empirically determined. Calculations on several models that include intramolecular flexibility, electronic polarization or quantum mechanical effects have been performed. The consequences of altering these parameters have been systematically examined to determine factors of importance in reproducing properties of pure liquid water. It is found that simple four-site models that incorporate classical intramolecular flexibility or electronic polarization do not improve the description of the density anomaly of liquid water. Quantum statistical mechanical path integral calculations on the classical rigid nonpolarizable TIP5P model [J. Chem. Phys. 112, 8910 (2000)] and the classical flexible nonpolarizable TIP4F model indicate that although quantum mechanical effects destructure the rigid model, they improve the radial distribution and energy distribution properties of the flexible model. In addition, although quantum effects make the density behavior of the rigid model worse, they improve the density behavior of the flexible model. Path integral calculations have also been performed on quantum D2O TIP5P water; this leads to a temperature of maximum density that is higher and to a more structured liquid than results from calculations on quantum H2O TIP5P water. A similar effect is seen with calculations on a five-site rigid model, TIP5P(PIMC), which was parameterized using path integral rather than classical Monte Carlo calculations." @default.
• W2026857478 created "2016-06-24" @default.
• W2026857478 creator A5033006662 @default.
• W2026857478 creator A5053850265 @default.
• W2026857478 date "2001-12-15" @default.
• W2026857478 modified "2023-09-30" @default.
• W2026857478 title "Quantum, intramolecular flexibility, and polarizability effects on the reproduction of the density anomaly of liquid water by simple potential functions" @default.
• W2026857478 cites W1964852724 @default.
• W2026857478 cites W1966745391 @default.
• W2026857478 cites W1968417896 @default.
• W2026857478 cites W1969508746 @default.
• W2026857478 cites W1971346858 @default.
• W2026857478 cites W1975181677 @default.
• W2026857478 cites W1976003430 @default.
• W2026857478 cites W1976499671 @default.
• W2026857478 cites W1984135072 @default.
• W2026857478 cites W1985294501 @default.
• W2026857478 cites W1986585160 @default.
• W2026857478 cites W1987297119 @default.
• W2026857478 cites W1990226919 @default.
• W2026857478 cites W1993299482 @default.
• W2026857478 cites W1997322851 @default.
• W2026857478 cites W1997405581 @default.
• W2026857478 cites W2000210557 @default.
• W2026857478 cites W2002733913 @default.
• W2026857478 cites W2004303971 @default.
• W2026857478 cites W2006350118 @default.
• W2026857478 cites W2011471079 @default.
• W2026857478 cites W2011653151 @default.
• W2026857478 cites W2012214628 @default.
• W2026857478 cites W2013759686 @default.
• W2026857478 cites W2017664535 @default.
• W2026857478 cites W2018730383 @default.
• W2026857478 cites W2019223088 @default.
• W2026857478 cites W2020795135 @default.
• W2026857478 cites W2021558772 @default.
• W2026857478 cites W2022533281 @default.
• W2026857478 cites W2026779908 @default.
• W2026857478 cites W2031107710 @default.
• W2026857478 cites W2035011219 @default.
• W2026857478 cites W2035266068 @default.
• W2026857478 cites W2035374663 @default.
• W2026857478 cites W2039684307 @default.
• W2026857478 cites W2040118401 @default.
• W2026857478 cites W2041272682 @default.
• W2026857478 cites W2046001409 @default.
• W2026857478 cites W2048897789 @default.
• W2026857478 cites W2049475242 @default.
• W2026857478 cites W2051381895 @default.
• W2026857478 cites W2053140944 @default.
• W2026857478 cites W2054343978 @default.
• W2026857478 cites W2056080162 @default.
• W2026857478 cites W2056760934 @default.
• W2026857478 cites W2057955560 @default.
• W2026857478 cites W2058844919 @default.
• W2026857478 cites W2060173745 @default.
• W2026857478 cites W2064864887 @default.
• W2026857478 cites W2067970470 @default.
• W2026857478 cites W2069746487 @default.
• W2026857478 cites W2071063461 @default.
• W2026857478 cites W2072147512 @default.
• W2026857478 cites W2073755542 @default.
• W2026857478 cites W2075673277 @default.
• W2026857478 cites W2076591604 @default.
• W2026857478 cites W2078739121 @default.
• W2026857478 cites W2080109511 @default.
• W2026857478 cites W2080182148 @default.
• W2026857478 cites W2080480706 @default.
• W2026857478 cites W2084416666 @default.
• W2026857478 cites W2084482408 @default.
• W2026857478 cites W2085859531 @default.
• W2026857478 cites W2086920870 @default.
• W2026857478 cites W2087596773 @default.
• W2026857478 cites W2090164279 @default.
• W2026857478 cites W2092568907 @default.
• W2026857478 cites W2093293093 @default.
• W2026857478 cites W2096516966 @default.
• W2026857478 cites W2105204776 @default.
• W2026857478 cites W2140501466 @default.
• W2026857478 cites W2150359692 @default.
• W2026857478 cites W2152977647 @default.
• W2026857478 cites W2158186007 @default.
• W2026857478 cites W3104017686 @default.
• W2026857478 doi "https://doi.org/10.1063/1.1418243" @default.
• W2026857478 hasPublicationYear "2001" @default.
• W2026857478 type Work @default.
• W2026857478 sameAs 2026857478 @default.
• W2026857478 citedByCount "101" @default.
• W2026857478 countsByYear W20268574782012 @default.
• W2026857478 countsByYear W20268574782013 @default.
• W2026857478 countsByYear W20268574782014 @default.
• W2026857478 countsByYear W20268574782015 @default.
• W2026857478 countsByYear W20268574782016 @default.
• W2026857478 countsByYear W20268574782017 @default.
• W2026857478 countsByYear W20268574782018 @default.
• W2026857478 countsByYear W20268574782019 @default.
• W2026857478 countsByYear W20268574782020 @default.
• W2026857478 countsByYear W20268574782022 @default.

• next