FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1972088892> ?p ?o ?g. }

• W1972088892 endingPage "2061" @default.
• W1972088892 startingPage "2043" @default.
• W1972088892 abstract "The atomic-level structure of water at mineral surfaces is an important controlling factor in interfacial reactions such as foreign ion incorporation, crystal growth and dissolution, and redox reactions. Molecular dynamics simulations with four different models based on interatomic potentials have been carried out to determine the atomic-level structure of three hematite–water interfaces. In addition, for each of the three surfaces, different terminations or protonation schemes were considered. The availability of surface X-ray scattering data for the surfaces considered here allowed for an extensive comparison with experimental data. Qualitatively, with the exception of one termination with one model, all models predict the correct arrangement of water molecules at the interface. Quantitatively, the agreement with experimental positions, distances, and layer occupancies is good to excellent, especially given the range of values reported in published experimental studies. Therefore, this study provides further evidence that interatomic potential models can be used to reliably predict the structure of mineral–water interfaces. In addition, molecular simulations are a valuable source of information to complement surface X-ray scattering experiments owing to their ability to directly determine the position of hydrogen atoms and to yield three-dimensional predicted structures at no added cost, as demonstrated in this work. Indeed, the molecular dynamics trajectories were analyzed to determine the surface structural controls on the interfacial water structure. Each of the three surface functional groups present at the surfaces considered in this work, namely, triply-coordinated oxo, doubly-coordinated hydroxo, and singly-coordinated aquo groups, was found to form similar hydrogen bond configurations with adsorbed water molecules at all surfaces. Oxo groups accept long-lasting and linear hydrogen bonds from adsorbed water molecules; hydroxo groups can form hydrogen bonds with other surface functional groups as well as with adsorbed water molecules; and aquo groups normally only donate hydrogen bonds to other surface groups or adsorbed water molecules. Additionally, the majority of adsorbed water molecules were found to adopt multiple configurations and orientations. This information was used to evaluate three-dimensional structural models of the interfaces, which were previously derived experimentally from one-dimensional electron density profiles and steric considerations." @default.
• W1972088892 created "2016-06-24" @default.
• W1972088892 creator A5068616446 @default.
• W1972088892 date "2011-04-01" @default.
• W1972088892 modified "2023-10-16" @default.
• W1972088892 title "Water structure at hematite–water interfaces" @default.
• W1972088892 cites W1506938796 @default.
• W1972088892 cites W153986347 @default.
• W1972088892 cites W1560670068 @default.
• W1972088892 cites W1580986457 @default.
• W1972088892 cites W1616054020 @default.
• W1972088892 cites W1639342912 @default.
• W1972088892 cites W1663252981 @default.
• W1972088892 cites W1679540088 @default.
• W1972088892 cites W1871884793 @default.
• W1972088892 cites W1967366110 @default.
• W1972088892 cites W1968028069 @default.
• W1972088892 cites W1968986566 @default.
• W1972088892 cites W1972541213 @default.
• W1972088892 cites W1974224875 @default.
• W1972088892 cites W1974670654 @default.
• W1972088892 cites W1974895738 @default.
• W1972088892 cites W1979621561 @default.
• W1972088892 cites W1979793984 @default.
• W1972088892 cites W1980969317 @default.
• W1972088892 cites W1981785026 @default.
• W1972088892 cites W1983857227 @default.
• W1972088892 cites W1983969855 @default.
• W1972088892 cites W1986527664 @default.
• W1972088892 cites W1990282482 @default.
• W1972088892 cites W1990398891 @default.
• W1972088892 cites W1990655794 @default.
• W1972088892 cites W1990822402 @default.
• W1972088892 cites W1991611491 @default.
• W1972088892 cites W1991794210 @default.
• W1972088892 cites W1995384516 @default.
• W1972088892 cites W1997080267 @default.
• W1972088892 cites W1998544498 @default.
• W1972088892 cites W1999726317 @default.
• W1972088892 cites W2001676859 @default.
• W1972088892 cites W2010117390 @default.
• W1972088892 cites W2013202432 @default.
• W1972088892 cites W2013685749 @default.
• W1972088892 cites W2014263051 @default.
• W1972088892 cites W2019150035 @default.
• W1972088892 cites W2019167857 @default.
• W1972088892 cites W2020049665 @default.
• W1972088892 cites W2022075300 @default.
• W1972088892 cites W2022964089 @default.
• W1972088892 cites W2024035965 @default.
• W1972088892 cites W2024747362 @default.
• W1972088892 cites W2028787942 @default.
• W1972088892 cites W2031683424 @default.
• W1972088892 cites W2034379947 @default.
• W1972088892 cites W2035381904 @default.
• W1972088892 cites W2035947982 @default.
• W1972088892 cites W2036062673 @default.
• W1972088892 cites W2040936653 @default.
• W1972088892 cites W2042183915 @default.
• W1972088892 cites W2043033779 @default.
• W1972088892 cites W2045309292 @default.
• W1972088892 cites W2049475242 @default.
• W1972088892 cites W2049992416 @default.
• W1972088892 cites W2050663147 @default.
• W1972088892 cites W2053565873 @default.
• W1972088892 cites W2057088446 @default.
• W1972088892 cites W2059924763 @default.
• W1972088892 cites W2061408779 @default.
• W1972088892 cites W2061477106 @default.
• W1972088892 cites W2063138568 @default.
• W1972088892 cites W2063936779 @default.
• W1972088892 cites W2064002302 @default.
• W1972088892 cites W2068937960 @default.
• W1972088892 cites W2075780638 @default.
• W1972088892 cites W2076348280 @default.
• W1972088892 cites W2081805556 @default.
• W1972088892 cites W2086856518 @default.
• W1972088892 cites W2089366753 @default.
• W1972088892 cites W2089464524 @default.
• W1972088892 cites W2090039092 @default.
• W1972088892 cites W2090068543 @default.
• W1972088892 cites W2090892825 @default.
• W1972088892 cites W2091773947 @default.
• W1972088892 cites W2092292914 @default.
• W1972088892 cites W2092645948 @default.
• W1972088892 cites W2093871656 @default.
• W1972088892 cites W2094921440 @default.
• W1972088892 cites W2099606293 @default.
• W1972088892 cites W2106140689 @default.
• W1972088892 cites W2124491148 @default.
• W1972088892 cites W2126854595 @default.
• W1972088892 cites W2129705933 @default.
• W1972088892 cites W2140276027 @default.
• W1972088892 cites W2149034123 @default.
• W1972088892 cites W2150052155 @default.
• W1972088892 cites W2153839445 @default.
• W1972088892 cites W2162909930 @default.
• W1972088892 cites W2164552503 @default.

• next