FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2007031403> ?p ?o ?g. }

• W2007031403 abstract "The rates and mechanisms of water exchange around two aqueous ions, namely, Na+ and Fe2+, have been determined using transition path sampling. In particular, the pressure dependence of the water exchange rates was computed to determine activation volumes. A common approach for calculating water exchange rates, the reactive flux method, was also employed and the two methods were compared. The water exchange rate around Na+ is fast enough to be calculated by direct molecular dynamics simulations, thus providing a reference for comparison. Both approaches predicted exchange rates and activation volumes in agreement with the direct simulation results. Four additional sodium potential models were considered to compare the results of this work with the only activation volume for Na+ previously determined from molecular simulation [D. Spångberg et al., Chem. Phys. Lett. 276, 114 (1997)] and provide the best possible estimate of the activation volume based on the ability of the models to reproduce known properties of the aqueous sodium ion. The Spångberg and Hermansson [D. Spångberg and K. Hermansson, J. Chem. Phys. 120, 4829 (2004)] and X-Plor/Charmm-22 [M. Patra and M. Karttunen, J. Comput. Chem. 25, 678 (2004)] models performed best and predicted activation volumes of −0.22 and −0.78 cm3 mol−1, respectively. For water exchange around Fe2+, transition path sampling predicts an activation volume of +3.8 cm3 mol−1, in excellent agreement with the available experimental data. The potential of mean force calculation in the reactive flux approach, however, failed to sufficiently sample appropriate transition pathways and the opposite pressure dependence of the rate was predicted as a result. Analysis of the reactive trajectories obtained with the transition path sampling approach suggests that the Fe2+ exchange reaction takes place via an associative interchange mechanism, which goes against the conventional mechanistic interpretation of a positive activation volume. Collectively, considerable insight was obtained not only for the exchange rates and mechanisms for Na+ and Fe2+ but also for identifying the most robust modeling strategy for these purposes." @default.
• W2007031403 created "2016-06-24" @default.
• W2007031403 creator A5068616446 @default.
• W2007031403 creator A5088380075 @default.
• W2007031403 date "2009-09-21" @default.
• W2007031403 modified "2023-10-03" @default.
• W2007031403 title "Transition path sampling of water exchange rates and mechanisms around aqueous ions" @default.
• W2007031403 cites W1480255673 @default.
• W2007031403 cites W1580986457 @default.
• W2007031403 cites W1614803293 @default.
• W2007031403 cites W1677100306 @default.
• W2007031403 cites W1871884793 @default.
• W2007031403 cites W1967195088 @default.
• W2007031403 cites W1967781783 @default.
• W2007031403 cites W1969843670 @default.
• W2007031403 cites W1970395859 @default.
• W2007031403 cites W1972541213 @default.
• W2007031403 cites W1973521187 @default.
• W2007031403 cites W1974194934 @default.
• W2007031403 cites W1974202767 @default.
• W2007031403 cites W1975308009 @default.
• W2007031403 cites W1975560191 @default.
• W2007031403 cites W1976499671 @default.
• W2007031403 cites W1977485153 @default.
• W2007031403 cites W1977569451 @default.
• W2007031403 cites W1978550316 @default.
• W2007031403 cites W1979621561 @default.
• W2007031403 cites W1980222494 @default.
• W2007031403 cites W1980552174 @default.
• W2007031403 cites W1982998335 @default.
• W2007031403 cites W1984705693 @default.
• W2007031403 cites W1987928598 @default.
• W2007031403 cites W1988455955 @default.
• W2007031403 cites W1988529738 @default.
• W2007031403 cites W1988932107 @default.
• W2007031403 cites W1989500156 @default.
• W2007031403 cites W1990790343 @default.
• W2007031403 cites W1991611491 @default.
• W2007031403 cites W1991794210 @default.
• W2007031403 cites W1994129433 @default.
• W2007031403 cites W1994713561 @default.
• W2007031403 cites W1994776252 @default.
• W2007031403 cites W1994845142 @default.
• W2007031403 cites W1995020377 @default.
• W2007031403 cites W1995384516 @default.
• W2007031403 cites W1995587485 @default.
• W2007031403 cites W2001676859 @default.
• W2007031403 cites W2012663156 @default.
• W2007031403 cites W2015358180 @default.
• W2007031403 cites W2016153299 @default.
• W2007031403 cites W2018189050 @default.
• W2007031403 cites W2018846687 @default.
• W2007031403 cites W2019095119 @default.
• W2007031403 cites W2019923586 @default.
• W2007031403 cites W2028357010 @default.
• W2007031403 cites W2028479129 @default.
• W2007031403 cites W2032642369 @default.
• W2007031403 cites W2033302151 @default.
• W2007031403 cites W2035947982 @default.
• W2007031403 cites W2036062673 @default.
• W2007031403 cites W2040190546 @default.
• W2007031403 cites W2040332902 @default.
• W2007031403 cites W2040663074 @default.
• W2007031403 cites W2041049135 @default.
• W2007031403 cites W2041753261 @default.
• W2007031403 cites W2042261638 @default.
• W2007031403 cites W2043333145 @default.
• W2007031403 cites W2045302775 @default.
• W2007031403 cites W2046749552 @default.
• W2007031403 cites W2046762159 @default.
• W2007031403 cites W2049475242 @default.
• W2007031403 cites W2050449335 @default.
• W2007031403 cites W2050663147 @default.
• W2007031403 cites W2050795027 @default.
• W2007031403 cites W2052452673 @default.
• W2007031403 cites W2052737939 @default.
• W2007031403 cites W2063178607 @default.
• W2007031403 cites W2063334919 @default.
• W2007031403 cites W2065710861 @default.
• W2007031403 cites W2066619150 @default.
• W2007031403 cites W2072170157 @default.
• W2007031403 cites W2073349843 @default.
• W2007031403 cites W2074490799 @default.
• W2007031403 cites W2079318633 @default.
• W2007031403 cites W2083001863 @default.
• W2007031403 cites W2084821912 @default.
• W2007031403 cites W2086634221 @default.
• W2007031403 cites W2086643732 @default.
• W2007031403 cites W2086723506 @default.
• W2007031403 cites W2087334785 @default.
• W2007031403 cites W2087707319 @default.
• W2007031403 cites W2091283009 @default.
• W2007031403 cites W2098644398 @default.
• W2007031403 cites W2099490136 @default.
• W2007031403 cites W2106140689 @default.
• W2007031403 cites W2121713324 @default.
• W2007031403 cites W2122633865 @default.
• W2007031403 cites W2132760935 @default.
• W2007031403 cites W2149655632 @default.
• W2007031403 cites W2163845030 @default.

• next