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Steric asymmetry vs charge asymmetry in dilute solution containing large weakly charged ions. / Kopanichuk, Ilia V.; Vanin, Alexandr A.; Gotlib, Igor Yu.; Victorov, Alexey I.
в: Fluid Phase Equilibria, Том 428, 2016, стр. 203-211.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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TY - JOUR
T1 - Steric asymmetry vs charge asymmetry in dilute solution containing large weakly charged ions
AU - Kopanichuk, Ilia V.
AU - Vanin, Alexandr A.
AU - Gotlib, Igor Yu.
AU - Victorov, Alexey I.
PY - 2016
Y1 - 2016
N2 - From Molecular Dynamic (MD) simulations we obtain the osmotic equation of state (EOS) and the energy for solution of large, weakly and asymmetrically charged rodlike ions in a neutralizing background that consists of continuous solvent and small spherical counterions. We elucidate the relative roles of the electrostatic and the steric interactions in the thermodynamic behavior of a fluid, estimate contributions of these interactions to the EOS, and describe the effect of electrostatic screening in solution of asymmetric ions. Electrostatic contribution to the EOS is derived from the variational-field theory in the weak coupling approximation; expressions for the screening parameter are given in a closed form. We show that charge asymmetry has strong impact on the electrostatic parts of both the pressure and the energy. Nevertheless for fluids containing weakly charged bulky ions, repulsion forces tend to overwhelm the electrostatic contribution at very moderate concentrations. Soft repulsion gives an importan
AB - From Molecular Dynamic (MD) simulations we obtain the osmotic equation of state (EOS) and the energy for solution of large, weakly and asymmetrically charged rodlike ions in a neutralizing background that consists of continuous solvent and small spherical counterions. We elucidate the relative roles of the electrostatic and the steric interactions in the thermodynamic behavior of a fluid, estimate contributions of these interactions to the EOS, and describe the effect of electrostatic screening in solution of asymmetric ions. Electrostatic contribution to the EOS is derived from the variational-field theory in the weak coupling approximation; expressions for the screening parameter are given in a closed form. We show that charge asymmetry has strong impact on the electrostatic parts of both the pressure and the energy. Nevertheless for fluids containing weakly charged bulky ions, repulsion forces tend to overwhelm the electrostatic contribution at very moderate concentrations. Soft repulsion gives an importan
KW - Molecular dynamics
KW - Equation of state
KW - Rodlike ion
KW - Variational field theory
U2 - 10.1016/j.fluid.2016.06.008
DO - 10.1016/j.fluid.2016.06.008
M3 - Article
VL - 428
SP - 203
EP - 211
JO - Fluid Phase Equilibria
JF - Fluid Phase Equilibria
SN - 0378-3812
ER -
ID: 7585394