FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2021157710> ?p ?o ?g. }

• W2021157710 endingPage "22" @default.
• W2021157710 startingPage "3" @default.
• W2021157710 abstract "Studying the behaviour of aqueous solutions of carbohydrates and other molecules commonly encountered in food science always leads to the fundamental question about the structure of bulk liquid water. The present study is an attempt towards the development of a mixture model of water structure based on information derived from experimental Raman spectra of water as well as molecular simulation data of isolated water clusters. The model assumes that liquid water is a thermodynamically ideal mixture of small water clusters in a state of chemical equilibrium. The equilibrium obeys the law of mass action and the van't Hoff temperature dependence of equilibrium constants. In order to validate the model and estimate its chemical equilibrium constants, Raman spectra of liquid water, predicted by the model, were compared with the isotropic components of carefully selected experimental spectra of pure liquid water, determined in the stretching vibration region at various temperatures. The theoretical Raman spectrum of bulk water was obtained by superposition of spectra of individual clusters, assuming their composition-based additivity. The spectra of small clusters were obtained from the Gaussian 98 programme using the 6-311+G(d,p) basis set together with the BLYP method. The model can reproduce the main features of the experimental Raman spectra of liquid water in the entire range of stretching vibration frequencies, at temperatures ranging from −30 to 300 °C. The resulting cluster composition of liquid water was found to be strongly temperature-dependent. At room temperature, water tetramer and pentamer are predominant, whereas the predicted concentrations of monomeric and dimeric water are very low. The latter gradually increase with increasing temperature at the expense of larger clusters. At its current stage of development, the model should be considered an alternative mathematical tool for more rational and rigorous analysis and interpretation of the Raman spectra of liquid water rather than a definite model of bulk water structure." @default.
• W2021157710 created "2016-06-24" @default.
• W2021157710 creator A5017613553 @default.
• W2021157710 creator A5078174775 @default.
• W2021157710 date "2003-07-01" @default.
• W2021157710 modified "2023-10-11" @default.
• W2021157710 title "Cluster composition of liquid water derived from laser-Raman spectra and molecular simulation data" @default.
• W2021157710 cites W1650353983 @default.
• W2021157710 cites W1964621160 @default.
• W2021157710 cites W1965728798 @default.
• W2021157710 cites W1966050175 @default.
• W2021157710 cites W1966560184 @default.
• W2021157710 cites W1967971379 @default.
• W2021157710 cites W1967972774 @default.
• W2021157710 cites W1969849317 @default.
• W2021157710 cites W1976831171 @default.
• W2021157710 cites W1979120230 @default.
• W2021157710 cites W1979193828 @default.
• W2021157710 cites W1980744651 @default.
• W2021157710 cites W1982537240 @default.
• W2021157710 cites W1982888131 @default.
• W2021157710 cites W1983160087 @default.
• W2021157710 cites W1984862742 @default.
• W2021157710 cites W1984962571 @default.
• W2021157710 cites W1986813980 @default.
• W2021157710 cites W1987425927 @default.
• W2021157710 cites W1987798026 @default.
• W2021157710 cites W1988081236 @default.
• W2021157710 cites W1990441683 @default.
• W2021157710 cites W1990571227 @default.
• W2021157710 cites W1991588548 @default.
• W2021157710 cites W1994277485 @default.
• W2021157710 cites W1996649201 @default.
• W2021157710 cites W2000433367 @default.
• W2021157710 cites W2000877395 @default.
• W2021157710 cites W2001027419 @default.
• W2021157710 cites W2001070243 @default.
• W2021157710 cites W2001651483 @default.
• W2021157710 cites W2002091057 @default.
• W2021157710 cites W2004472642 @default.
• W2021157710 cites W2005294752 @default.
• W2021157710 cites W2006651324 @default.
• W2021157710 cites W2012942801 @default.
• W2021157710 cites W2013957852 @default.
• W2021157710 cites W2016293913 @default.
• W2021157710 cites W2017417570 @default.
• W2021157710 cites W2018399930 @default.
• W2021157710 cites W2021129937 @default.
• W2021157710 cites W2023417396 @default.
• W2021157710 cites W2024497865 @default.
• W2021157710 cites W2028208324 @default.
• W2021157710 cites W2031491739 @default.
• W2021157710 cites W2032017974 @default.
• W2021157710 cites W2032855832 @default.
• W2021157710 cites W2035310356 @default.
• W2021157710 cites W2038890116 @default.
• W2021157710 cites W2039401199 @default.
• W2021157710 cites W2040518118 @default.
• W2021157710 cites W2044160088 @default.
• W2021157710 cites W2045201448 @default.
• W2021157710 cites W2047358011 @default.
• W2021157710 cites W2049820651 @default.
• W2021157710 cites W2050217475 @default.
• W2021157710 cites W2055460314 @default.
• W2021157710 cites W2058493027 @default.
• W2021157710 cites W2060677441 @default.
• W2021157710 cites W2063374336 @default.
• W2021157710 cites W2071078848 @default.
• W2021157710 cites W2071485136 @default.
• W2021157710 cites W2073188701 @default.
• W2021157710 cites W2075315957 @default.
• W2021157710 cites W2079376586 @default.
• W2021157710 cites W2081555175 @default.
• W2021157710 cites W2081575444 @default.
• W2021157710 cites W2081926166 @default.
• W2021157710 cites W2085524490 @default.
• W2021157710 cites W2087027716 @default.
• W2021157710 cites W2087321989 @default.
• W2021157710 cites W2088001870 @default.
• W2021157710 cites W2088941011 @default.
• W2021157710 cites W2089221071 @default.
• W2021157710 cites W2091038513 @default.
• W2021157710 cites W2095404456 @default.
• W2021157710 cites W2096677335 @default.
• W2021157710 cites W2098027727 @default.
• W2021157710 cites W2098740435 @default.
• W2021157710 cites W2103923081 @default.
• W2021157710 cites W2119939467 @default.
• W2021157710 cites W2133689884 @default.
• W2021157710 cites W2137054660 @default.
• W2021157710 cites W2152772688 @default.
• W2021157710 cites W2152861500 @default.
• W2021157710 cites W2318780475 @default.
• W2021157710 cites W4239688494 @default.
• W2021157710 cites W4245960526 @default.
• W2021157710 cites W4247315118 @default.
• W2021157710 cites W4250186033 @default.
• W2021157710 doi "https://doi.org/10.1016/s0308-8146(02)00584-8" @default.

• next