Relevant bibliographies by topics / Solvation entropies

Academic literature on the topic 'Solvation entropies'

Author: Grafiati
Published: 10 December 2022
Last updated: 28 January 2023

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Journal articles on the topic "Solvation entropies"

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Golden, Sidney, and Thomas R. Tuttle. "Entropies of solvation of solvated electrons." Journal of Physical Chemistry 95, no. 10 (May 1991): 4109–13. http://dx.doi.org/10.1021/j100163a039.

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Waibl, Franz, Johannes Kraml, Monica L. Fernández-Quintero, Johannes R. Loeffler, and Klaus R. Liedl. "Explicit solvation thermodynamics in ionic solution: extending grid inhomogeneous solvation theory to solvation free energy of salt–water mixtures." Journal of Computer-Aided Molecular Design 36, no. 2 (January 15, 2022): 101–16. http://dx.doi.org/10.1007/s10822-021-00429-y.

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AbstractHydration thermodynamics play a fundamental role in fields ranging from the pharmaceutical industry to environmental research. Numerous methods exist to predict solvation thermodynamics of compounds ranging from small molecules to large biomolecules. Arguably the most precise methods are those based on molecular dynamics (MD) simulations in explicit solvent. One theory that has seen increased use is inhomogeneous solvation theory (IST). However, while many applications require accurate description of salt–water mixtures, no implementation of IST is currently able to estimate solvation properties involving more than one solvent species. Here, we present an extension to grid inhomogeneous solvation theory (GIST) that can take salt contributions into account. At the example of carbazole in 1 M NaCl solution, we compute the solvation energy as well as first and second order entropies. While the effect of the first order ion entropy is small, both the water–water and water–ion entropies contribute strongly. We show that the water–ion entropies are efficiently approximated using the Kirkwood superposition approximation. However, this approach cannot be applied to the water–water entropy. Furthermore, we test the quantitative validity of our method by computing salting-out coefficients and comparing them to experimental data. We find a good correlation to experimental salting-out constants, while the absolute values are overpredicted due to the approximate second order entropy. Since ions are frequently used in MD, either to neutralize the system or as a part of the investigated process, our method greatly extends the applicability of GIST. The use-cases range from biopharmaceuticals, where many assays require high salt concentrations, to environmental research, where solubility in sea water is important to model the fate of organic substances.
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Marcus, Y. "The solvation number of ions obtained from their entropies of solvation." Journal of Solution Chemistry 15, no. 4 (April 1986): 291–306. http://dx.doi.org/10.1007/bf00648884.

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Irwin, Benedict W. J., and David J. Huggins. "On the accuracy of one- and two-particle solvation entropies." Journal of Chemical Physics 146, no. 19 (May 21, 2017): 194111. http://dx.doi.org/10.1063/1.4983654.

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Abe, Takehiro. "Theoretical Estimation of the Entropies of Solvation of Univalent Ions." Bulletin of the Chemical Society of Japan 64, no. 9 (September 1991): 2844–45. http://dx.doi.org/10.1246/bcsj.64.2844.

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Hefter, Glenn. "Ion solvation in aqueous–organic mixtures." Pure and Applied Chemistry 77, no. 3 (January 1, 2005): 605–17. http://dx.doi.org/10.1351/pac200577030605.

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The importance of ion solvation in determining the properties of electrolyte solutions in aqueous–organic solvent mixtures is discussed. Solubility measurements are shown to be particularly useful for determining the Gibbs energies of transfer of ions between solvents, which reflect differences in the overall solvation of the ions in different solvent mixtures. Solubility measurements can also be used to determine the other thermodynamic parameters of transfer, but such quantities are usually better obtained by more direct methods. The inadequacy of current theories of ion solvation to quantitatively account for the thermodynamics of ion transfer is discussed by reference to measurements on some simple model systems. Although donor/acceptor interactions can explain many of the observed effects between pure solvents, the situation is more complex in aqueous–organic mixtures because selective solvation and even solvent–solvent interactions may become significant. This is illustrated by consideration of ion transfer from water to water + t-butanol solutions, where spectacular effects are observed in the enthalpies and entropies and especially in the heat capacities and volumes.
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Reinhard, Friedemann, and Helmut Grubmüller. "Estimation of absolute solvent and solvation shell entropies via permutation reduction." Journal of Chemical Physics 126, no. 1 (January 7, 2007): 014102. http://dx.doi.org/10.1063/1.2400220.

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Singh, Nidhi, and Arieh Warshel. "Toward Accurate Microscopic Calculation of Solvation Entropies: Extending the Restraint Release Approach to Studies of Solvation Effects." Journal of Physical Chemistry B 113, no. 20 (May 21, 2009): 7372–82. http://dx.doi.org/10.1021/jp811063v.

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Ashbaugh, Henry S. "Assessment of scaled particle theory predictions of the convergence of solvation entropies." Fluid Phase Equilibria 530 (February 2021): 112885. http://dx.doi.org/10.1016/j.fluid.2020.112885.

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Heinz, Leonard P., and Helmut Grubmüller. "Calculation of Absolute Solvation Shell Entropies from MD Trajectories via Permutation Reduction." Biophysical Journal 114, no. 3 (February 2018): 677a. http://dx.doi.org/10.1016/j.bpj.2017.11.3652.

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Dissertations / Theses on the topic "Solvation entropies"

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Duignan, Timothy Thomas. "Modelling specific ion effects with the continuum solvent." Phd thesis, 2015. http://hdl.handle.net/1885/13642.

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Electrolyte solutions play a central role in many processes from industry to biology. Understanding and building predictive models of their properties has therefore been a fundamental goal of physical chemistry from its beginnings. The challenge remains. In this thesis I outline a continuum solvent model of univalent monatomic ions in water. This model calculates the free energy of: 1) a single ion in bulk, 2) of an ion approaching the air–water interface and 3) of two ions approaching each other. Its central advancements are to include quantitatively accurate ionic dispersion interaction energies, missing from classical theories, including the higher order multipole moment contributions to these interactions. It also includes the contribution from the cavity formation energy consistently, including the effect of changes in the cavity’s shape. Lastly, it uses a quantum mechanical treatment of the ions and provides satisfactory values for their size parameters. Because one consistent framework is used with the same assumptions to calculate the free energies in these three different situations the number of parameters can be minimised and the model can be properly tested. These three calculations can be used to reproduce experimental solvation free energies, solvation entropies, partial molar volumes, surface tensions and activity/osmotic coefficients of the alkali-halide electrolyte solutions. A minimum of parameters are used and crucially no salt–specific fitting parameters are necessary. The model is quantitative and predictive and is therefore a satisfactory model of electrolyte solutions. It provides an explanation of several key qualitative puzzles regarding these properties. Namely that ions of the same size can have different solvation energies, that large ions can adsorb to the air–water interface and that ions in solution that have similar solvation energies are more strongly attracted to each other than ions that have dissimilar solvation energies. The continuum solvent model and separate ab initio calculations show that dispersion interactions play a key role in controlling these effects. In particular, dispersion energies explain the attraction of large ions for each other in water and the difference in solvation energy of ions of the same size. The success of the model implies that it is possible to understand the key properties of electrolyte solutions using a continuum solvent model. This is an important conclusion considering the massive computational demands of explicit solvent treatments.
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Book chapters on the topic "Solvation entropies"

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Munoz, F., and E. H. Chimowitz. "Competitive Energetic and Entropic Effects Describing Solvation in Near-Critical Solutions." In ACS Symposium Series, 134–48. Washington, DC: American Chemical Society, 1992. http://dx.doi.org/10.1021/bk-1992-0514.ch011.

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Israelachvili, Jacob N. "Solvation, Entropic, Structural, and Hydration Forces." In Intermolecular and Surface Forces, 341–80. Elsevier, 2011. http://dx.doi.org/10.1016/b978-0-12-391927-4.10015-5.

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"The Entropic Mechanism of Water Solvation Polymers." In Polymer Yearbook 17, 353–68. CRC Press, 2000. http://dx.doi.org/10.1201/9781482284164-24.

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