Journal ArticleDOI
Water structure, dynamics, and vibrational spectroscopy in sodium bromide solutions
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TLDR
The steady-state and ultrafast vibrational spectroscopy of dilute HOD in aqueous solutions of sodium bromide is studied, finding that spectral diffusion is very complicated, with processes occurring on multiple time scales.Abstract:
We study theoretically the steady-state and ultrafast vibrational spectroscopy, in the OD-stretch region, of dilute HOD in aqueous solutions of sodium bromide. Based on electronic-structure calculations on clusters containing salt ions and water, we develop new spectroscopic maps that enable us to undertake this study. We calculate OD-stretch absorption line shapes as a function of salt concentration, finding good agreement with experiment. We provide molecular-level understandings of the monotonic (as a function of concentration) blueshift, and nonmonotonic line width. We also calculate the frequency time-correlation function, as measured by spectral diffusion experiments. Here again we obtain good agreement with experiment, finding that at the highest salt concentration spectral diffusion slows down by a factor of 3 or 4 (compared to pure water). For longer times than can be accessed experimentally, we find that spectral diffusion is very complicated, with processes occurring on multiple time scales. We argue that from 6 to 40 ps, relaxation involves anionic solvation shell rearrangements. Finally, we consider our findings within the general context of the Hofmeister series, concluding that this series must reflect only local ordering of water molecules.read more
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Cooperativity in Ion Hydration
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Mechanisms of Acceleration and Retardation of Water Dynamics by Ions
TL;DR: The picture, which is demonstrated to be robust vis-a-vis a change in the force-field, reconciles the seemingly contradictory experimental results obtained by ultrafast infrared and NMR spectroscopies and suggests that there are no long-ranged cooperative ion effects on the dynamics of individual water molecules in dilute solutions.
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Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction.
Carlos R. Baiz,Bartosz Błasiak,Jens Bredenbeck,Minhaeng Cho,Jun Ho Choi,Steven A. Corcelli,Arend G. Dijkstra,Chi-Jui Feng,Sean Garrett-Roe,Nien-Hui Ge,Magnus W. D. Hanson-Heine,Jonathan D. Hirst,Thomas L. C. Jansen,Kijeong Kwac,Kevin J. Kubarych,Casey H. Londergan,Hiroaki Maekawa,Mike Reppert,Shinji Saito,Santanu Roy,James L. Skinner,Gerhard Stock,John E. Straub,Megan C. Thielges,Keisuke Tominaga,Andrei Tokmakoff,Hajime Torii,Lu Wang,Lauren J. Webb,Martin T. Zanni +29 more
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Water dynamics in water/DMSO binary mixtures.
Daryl B. Wong,Kathleen P. Sokolowsky,Musa I. El-Barghouthi,Emily E. Fenn,Chiara H. Giammanco,Adam L. Sturlaugson,Michael D. Fayer +6 more
TL;DR: The dynamics of dimethyl sulfoxide/water solutions with a wide range of water concentrations are studied using polarization selective infrared pump-probe experiments, two-dimensional infrared (2D IR) vibrational echo spectroscopy, optical heterodyne detected optical Kerr effect (OHD-OKE) experiments, and IR absorption spectra.
References
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Book
CRC Handbook of Chemistry and Physics
TL;DR: CRC handbook of chemistry and physics, CRC Handbook of Chemistry and Physics, CRC handbook as discussed by the authors, CRC Handbook for Chemistry and Physiology, CRC Handbook for Physics,
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Michael P. Allen,D. J. Tildesley +1 more
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David van der Spoel,Erik Lindahl,Berk Hess,Gerrit Groenhof,Alan E. Mark,Herman J. C. Berendsen +5 more
TL;DR: The software suite GROMACS (Groningen MAchine for Chemical Simulation) that was developed at the University of Groningen, The Netherlands, in the early 1990s is described, which is a very fast program for molecular dynamics simulation.
Journal ArticleDOI
The missing term in effective pair potentials
TL;DR: On the other hand, in this paper, a superparamagnetically collapsed Mossbauer spectrum is obtained for carbon with fewer active sites, and these particles sinter and carburize in a manner more similar to that of Fe particles supported on graphite.
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