Density Functional Theory for the Nonspecific Binding of Salt to Polyelectrolytes: Thermodynamic Properties Chandra N. Patra, Arun Yethiraj Biophysical.

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Presentation transcript:

Density Functional Theory for the Nonspecific Binding of Salt to Polyelectrolytes: Thermodynamic Properties Chandra N. Patra, Arun Yethiraj Biophysical Journal Volume 78, Issue 2, Pages 699-706 (February 2000) DOI: 10.1016/S0006-3495(00)76628-8 Copyright © 2000 The Biophysical Society Terms and Conditions

Figure 1 Comparison of theoretical predictions for the preferential interaction coefficient to Monte Carlo simulations (Ni et al., 1999) for various NaCl concentrations (as marked) as a function of added MgCl2 concentration. Symbols are simulation results and lines are predictions of the density functional theory (——) and nonlinear Poisson-Boltzmann theory (- - -). Biophysical Journal 2000 78, 699-706DOI: (10.1016/S0006-3495(00)76628-8) Copyright © 2000 The Biophysical Society Terms and Conditions

Figure 2 Free energy of solvation as a function of charge on the polyelectrolyte for various salt concentrations (as marked) for (a) 1:1 salt, (b) 2:1 salt, and (c) 2:2 salts. Lines are predictions of the DFT (——) and NLPB (- - -) theories. Note that the negative of the free energy is plotted on the ordinate. Biophysical Journal 2000 78, 699-706DOI: (10.1016/S0006-3495(00)76628-8) Copyright © 2000 The Biophysical Society Terms and Conditions

Figure 3 Various contributions to the free energy from DFT (——) and NLPB (- - -) theories for (a) 16mM 1:1 salt, and (b) 16mM 2:2 salt. Biophysical Journal 2000 78, 699-706DOI: (10.1016/S0006-3495(00)76628-8) Copyright © 2000 The Biophysical Society Terms and Conditions

Figure 4 Co-ion and counterion distributions around the polyion normalized to the bulk value for 16mM 2:1 (——) and 2:2 (- - -) salts from the DFT and NLPB theories (as marked) for charge per b of 2.78. Biophysical Journal 2000 78, 699-706DOI: (10.1016/S0006-3495(00)76628-8) Copyright © 2000 The Biophysical Society Terms and Conditions

Figure 5 Activity coefficient for a mixed salt as a function of added MgCl2 concentration for a 72-mM NaCl salt with ξ=4.2. Lines are predictions of DFT (——) and NLPB (- - -) theories. Biophysical Journal 2000 78, 699-706DOI: (10.1016/S0006-3495(00)76628-8) Copyright © 2000 The Biophysical Society Terms and Conditions