Abstract
One of the main challenges encountered in the investigations of the electrical double layer is the complexity of ion specific effects, especially in regard to quantifying ion-solvent correlations.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
References
Marcus, Y.: Ion Solvation. Wiley, New York (1985)
Ben-Naim, A.: Molecular Theory of Solutions. Oxford University Press, Oxford (2006)
Hansen, J.-P., McDonald, I.: Theory of Simple Liquids, 3rd edn. Elsevier, Amsterdam (2006)
Benjamin, I.: Theoretical study of water/1,2-dichloroethane interface: Structure, dynamics and conformation equilibrium at the liquid-liquid interface. J. Chem. Phys. 97, 1432 (1992)
Wick, C.D., Dang, L.X.: Molecular dynamics study of ion transfer and distribution at the interface of water and 1,2-dichloroethane. J. Phys. Chem. C 112(3), 647–649 (2008)
Berendsen, H. J. C., Postma, J. P. M., van Gunstersen, W. F., and Hermans, J.: Intermolecular Forces. D. Reidel Publishing Company, Dordrecht (1981)
Schmidt, J.R., Roberts, S., Loparo, J., Tokmakoff, A., Fayer, M., Skinner, J.: Are water simulation models consistent with steady-state and ultrafast vibrational spectroscopy experiments? Chem. Phys. 341, 143–157 (Jan 2007)
Zhang, Z., Piatkowski, L., Bakker, H.J., Bonn, M.: Communication: Interfacial water structure revealed by ultrafast two-dimensional surface vibrational spectroscopy. J. Chem. Phys. 135(2), 021101 (2011)
Allen, M.P., Tildesley, D.J.: Computer Simulation of Liquids. Clarendon, Oxford (1987)
Benjamin, I.: Structure and dynamics of hydrated ions in a water-immiscible organic solvent. J. Phys. Chem. B 112, 15801–15806 (2008)
Benjamin, I.: Theoretical study of ion solvation at the water liquid-vapor interface. J. Chem. Phys. 95(5), 3698 (1991)
Henderson, D. (ed.): Fundamentals of Inhomogeneous Fluids. Marcel Dekker, New York (1992)
Rose, D., Benjamin, I.: Free energy of transfer of hydrated ion clusters from water to an immiscible organic solvent. J. Phys. Chem. B 113, 9296–9303 (2009)
Wick, C.D., Dang, L.X.: Recent advances in understanding transfer ions across aqueous interfaces. Chem. Phys. Lett. 458, 1–5 (2008)
Wang, J., Wolf, R.M., Caldwell, J.W., Kollman, P.A., Case, D.A.: Development and testing of a general amber force field. J. Comput. Chem. 25, 1157–1174 (2004)
Frisch, M. J., Trucks, G. W., Schlegel, H. B., et al.: Gaussian 03. Gaussian, Inc. Wallingford (2004)
Cornell, W., Cieplak, P., Bayly, C.I., Gould, I.R., Merz, K.M., Ferguson, D.M., Spellmeyer, D.C., Fox, T., Caldwell, J.W., Kollman, P.A.: A second generation force field for the simulation of proteins, nucleic acids, and organic molecules. J. Am. Chem. Soc. 117, 5179–5197 (1995)
Firlej, L., Kuchta, B., Wexler, C., Pfeifer, P.: Boron substituted graphene: energy landscape for hydrogen adsorption. Adsorption 15, 312–317 (2009)
Valiev, M., Bylaska, E., Govind, N., Kowalski, K., Straatsma, T., van Dam, H., Wang, D., Nieplocha, J., Apra, E., Windus, T., de Jong, W.: Nwchem: a comprehensive and scalable open-source solution for large scale molecular simulations. Comput. Phys. Commun. 181, 1477 (2010)
Cramer, C. J.: Essentials of Computational Chemistry : Theories and Models, 2nd edn. Wiley, New York (2004)
MØller, C., Plesset, M.S.: Note on an approximation treatment for many-electron systems. Phys. Rev. 46(7), 618–622 (Oct 1934)
Dunning, T.H.: Gaussian basis sets for use in correlated molecular calculations. i. the atoms boron through neon and hydrogen. J. Chem. Phys 90(2), 1007–1023 (1989)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
Copyright information
© 2013 Springer International Publishing Switzerland
About this chapter
Cite this chapter
Laanait, N. (2013). Molecular Dynamics Simulation of Solvent Correlations. In: Ion Correlations at Electrified Soft Matter Interfaces. Springer Theses. Springer, Cham. https://doi.org/10.1007/978-3-319-00900-1_6
Download citation
DOI: https://doi.org/10.1007/978-3-319-00900-1_6
Published:
Publisher Name: Springer, Cham
Print ISBN: 978-3-319-00899-8
Online ISBN: 978-3-319-00900-1
eBook Packages: Physics and AstronomyPhysics and Astronomy (R0)