Lattice field theory for spherical macroions in solution: Calculation of equilibrium pair correlation functions

Walsh, A. M.; Coalson, R. D.
January 1994
Journal of Chemical Physics;1/15/1994, Vol. 100 Issue 2, p1559
Academic Journal
A recently developed lattice field theory (LFT) formulation of the statistical mechanics of a classical Coulomb gas interacting with a fixed charge distribution [J. Chem. Phys. 97, 5653 (1992)] is utilized to compute equilibrium pair correlation functions, g(r), of aqueous suspensions of charged spherical macroions (‘‘polyballs’’). These results are compared to the predictions of the widely used Derjaguin et al. (DLVO) theory. In addition an effective pair potential for the colloid–colloid interaction is obtained by applying the LFT approach to a two-colloid system. This pair potential is then used in a many-colloid simulation to obtain g(r). All simulations are performed using the Metropolis Monte Carlo procedure together with the appropriate interpolyball potential function. Even in the regime in which a pair potential description might be expected to be adequate, differences exist between the LFT and pair potential results.


Related Articles

  • Melting of colloidal crystals: A Monte Carlo study. Zahorchak, James C.; Kesavamoorthy, R.; Coalson, Rob D.; Asher, Sanford A. // Journal of Chemical Physics;5/1/1992, Vol. 96 Issue 9, p6873 

    Electrostatically stabilized colloidal crystals show phase transitions into liquid and gaslike states as the ionic impurity concentration increases. Using Monte Carlo simulations we theoretically investigate the melting of four colloidal crystals (two fcc crystals and two bcc crystals) which...

  • Surfaces with quenched and annealed disordered charge distributions. Fleck, C. C.; Netz, R. R. // European Physical Journal E -- Soft Matter;Apr2007, Vol. 22 Issue 4, p261 

    We consider surfaces with disordered charge distribution. The disorder can be caused by mobile charges, as for example in mixed lipid bilayers, or by weakly charged surfaces where charge regulation takes place (e.g. carboxyl groups). Using Monte-Carlo simulation methods we find for quenched as...

  • Gas-liquid phase separation in charged colloidal systems. Rescic, Jurij; Linse, Per // Journal of Chemical Physics;6/8/2001, Vol. 114 Issue 22 

    A model system of charged spherical macroions and oppositely charged point counterions with a macroion-charge to counterion-charge ratio Z[sub r]=10 was investigated by employing a temperature and density scaling Monte Carlo simulation method. This approach allowed for a determination of the...

  • Forces between aqueous nonuniformly charged colloids from molecular simulation. Striolo, A.; Bratko, D.; Wu, J. Z.; Elvassore, N.; Blanch, H. W.; Prausnitz, J. M. // Journal of Chemical Physics;5/1/2002, Vol. 116 Issue 17, p7733 

    NVT Monte Carlo simulation results are presented for the forces between charged colloids within the primitive model for electrolytes. The calculations show that when charged colloids have a net dipole moment, a strong attraction can arise at short separations. The attractive force is not purely...

  • Critical behavior of small magnetic particles in Cr2O3. Murtazaev, A.K.; Aliev, Kh. K. // Low Temperature Physics;May98, Vol. 24 Issue 5, p349 

    Investigates the critical behavior of small magnetic particles of the real antiferromagnet Cr2O3 using the Monte Carlo method. Description of the critical behavior of lattice systems; Calculation of the critical exponents and corresponding critical amplitudes; Effect of superficial spins on the...

  • Orientational Ordering of Electric Quadrupoles in FCC Lattices. Hyunduk Shin; Yongkyung Kwon // Journal of Low Temperature Physics;Feb2008, Vol. 150 Issue 3/4, p311 

    Abstract   Rigid rotors with electric quadrupole moment which are localized at FCC lattice sites have been studied by Monte Carlo simulations. It is found that as the temperature lowers the classical rotors are orientationally ordered to form a Pa3 structure. Molecular solids of...

  • Exact and Monte Carlo study of the two self-avoiding random walks on the three-dimensional Sierpinski lattices. Miljković, Vladimir; Živić, Ivan; Milošević, Sava // AIP Conference Proceedings;2007, Vol. 899 Issue 1, p629 

    We consider the phenomena of entanglement of the two interacting self-avoiding walks (SAW) situated in a member of the three-dimensional Sierpinski Gasket (SG) fractal family. We focus our attention to determine number of point contacts between the two SAW paths M, which turns out to be a set of...

  • Simulation and theory of the swelling of athermal gels. Escobedo, Fernando A.; de Pablo, Juan J. // Journal of Chemical Physics;1/8/1997, Vol. 106 Issue 2, p793 

    Presents results of Monte Carlo simulations for the equilibrium swelling of athermal polymeric gels. Factors that lead to higher solvent holdups by the gel; Exhibition of strand lengths that range from small to moderate by the networks; Use of a simple mean-field theory to describe the swelling...

  • Monte Carlo simulation for a symmetrical electrolyte next to a charged spherical colloid particle. Degrève, Léo; Lozada-Cassou, Marcelo; Sánchez, Enrique; González-Tovar, Enrique // Journal of Chemical Physics;6/1/1993, Vol. 98 Issue 11, p8905 

    Results from Monte Carlo (MC) simulations for a restricted primitive model symmetrical electrolyte next to an isolated spherical macroion are reported. Calculations were made for various 1:1 and 2:2 electrolyte concentrations and macroion’s radii and charges. The MC results are compared...


Read the Article


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

Try another library?
Sign out of this library

Other Topics