TITLE

Integral equation theory for associating liquids: Dimer and trimer concentrations for model 1–3 electrolytes

AUTHOR(S)
Wang, Jun; Haymet, A. D. J.
PUB. DATE
March 1994
SOURCE
Journal of Chemical Physics;3/1/1994, Vol. 100 Issue 5, p3767
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Ion association in a 1–3 electrolyte is studied using an asymmetrically charged soft-sphere model. The ions in this model have identical size, and the aqueous solvent is treated as a structureless dielectric continuum. The fraction of monomers, dimers, and trimers in the electrolyte are predicted by an extension of Wertheim’s associating liquids integral equation theory. Over the range of concentrations from 0.002 to 1.5M, the predictions for the thermodynamic quantities such as the reduced excess energy and the osmotic coefficient, are compared with existing molecular dynamics simulations of a ‘‘hard-core’’ model of 1–3 electrolytes. The influence of charge asymmetry on ion association is examined by comparing the 1–3 predictions with those for 1–1, 1–2, and 2–2 model electrolytes with the same Debye screening length.
ACCESSION #
7617970

 

Related Articles

  • Primitive models of ions in solution from molecular descriptions: A perturbation approach. Molina, John J.; Dufrêche, Jean-François; Salanne, Mathieu; Bernard, Olivier; Turq, Pierre // Journal of Chemical Physics;12/21/2011, Vol. 135 Issue 23, p234509 

    The development of simple, primitive model descriptions for electrolyte solutions is usually carried out by fitting the system parameters to reproduce some experimental data. We propose an alternative method, that allows one to derive implicit solvent models of electrolyte solutions from...

  • A hierarchy of models for the dynamics of polymer chains in dilute solution. Perico, Angelo; Ganazzoli, Fabio; Allegra, Giuseppe // Journal of Chemical Physics;9/15/1987, Vol. 87 Issue 6, p3677 

    The dynamics of a hierarchy of sophisticated polymer models described by an interbond potential of quadratic form is derived in the optimized Rouse–Zimm (ORZ) approximation introduced by Bixon and Zwanzig. The resulting quadratic ORZ configurational potential for a generalized rotational...

  • Self-consistent integral equation theory for polyolefins: Comparison to molecular dynamics simulations and x-ray scattering. Pu¨tz, Mathias; Curro, John G.; Grest, Gary S. // Journal of Chemical Physics;2/8/2001, Vol. 114 Issue 6 

    We report on self-consistent polymer reference interaction site model (PRISM) calculations as well as molecular dynamics (MD) simulations for several types of polyolefins. For all polymer types one single set of potential parameters was used. In general we find good semi-quantitative agreement...

  • Molecular dynamics simulation of interfacial electrolyte behaviors in nanoscale cylindrical pores. Cui, S. T.; Cochran, H. D. // Journal of Chemical Physics;9/22/2002, Vol. 117 Issue 12, p5850 

    Molecular simulations have been carried out on aqueous electrolytes in cylindrical pores a few nanometers in diameter, with uncharged wall or with dispersed, discrete charges modeling silica. The results show a classical Stern layer of adsorbed counterions near the wall, and then a diffuse layer...

  • Dynamics of electrolyte solutions at finite wave vectors: Theoretical results for ions in a... Mahajan, Kanishk; Chandra, Amalendu // Journal of Chemical Physics;2/8/1997, Vol. 106 Issue 6, p2360 

    Presents a molecular theory of the dynamics of ions and solvent molecules in electrolyte solutions. Inclusion of ion-ion, ion-solvent and solvent-solvent molecular correlations through intra- and interspecies static structure factors and direct correlation functions; Use of linear response...

  • Molecular dynamics simulation of water beween two ideal classical metal walls. Hautman, J.; Halley, J. W.; Rhee, Y.-J. // Journal of Chemical Physics;7/1/1989, Vol. 91 Issue 1, p467 

    We have simulated a slab of water with two-dimensional periodic boundary conditions between two metallic walls. The entire compliment of charges, arising from periodic reproductions and from classical images in the metal, are included explicitly by mapping onto a problem with three-dimensional...

  • Molecular-dynamics simulations of ion size effects on the fluid structure of aqueous electrolyte systems between charged model electrodes. Crozier, Paul S.; Rowley, Richard L.; Henderson, Douglas // Journal of Chemical Physics;5/1/2001, Vol. 114 Issue 17 

    The effect of ion size on the structure of aqueous electrolyte solutions between charged nonpolarizable surfaces or electrodes is investigated using molecular-dynamics simulations of discrete water molecules and ions confined to a slab geometry. Long-range intermolecular Coulombic interactions...

  • Effects of solvent model flexibility on aqueous electrolyte behavior between electrodes. Guymon, Clint G.; Hunsaker, Matthew L.; Harb, John N.; Henderson, Douglas; Rowley, Richard L. // Journal of Chemical Physics;6/8/2003, Vol. 118 Issue 22, p10195 

    Molecular dynamics simulations have been carried out for aqueous electrolyte solutions between model electrode surfaces. The effect of solvent model flexibility on bulk and double layer properties was observed for electrode surface charge densities of 0, ±0.1, and ±0.2 C/m[SUP2] and ion...

  • Mutual diffusion coefficient of charged particles in the solvent-fixed frame of reference from Brownian dynamics simulation. Dufre⁁che, J.-F.; Jardat, M.; Olynyk, T.; Bernard, O.; Turq, P. // Journal of Chemical Physics;8/22/2002, Vol. 117 Issue 8, p3804 

    An expression for the mutual diffusion coefficient of electrolyte solutions on the Smoluchowski level is proposed and is used in Brownian dynamics simulations. In particular, the divergence of this diffusion coefficient due to the long range of hydrodynamic interactions is solved by introducing...

Share

Read the Article

Courtesy of VIRGINIA BEACH PUBLIC LIBRARY AND SYSTEM

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics