Interactions of like-charged rods at low temperatures: analytical theory vs. simulations.
We investigate a system consisting of two like-charged infinitely long rods and neutralizing counterions at low temperatures, using both analytic theory and simulations. With some reasonable approximations we can analytically solve for several ground-state structures of the model, starting with states where all counterions are lined up in the gap between the rods, over planar configurations, where the counterions are divided up into a fraction which resides between the rods, and counterions which are located on the outer surfaces, up to configurations which cover the full rod surfaces. Using parallel tempering simulations, we are able to study the system over a wide range of temperatures. At low temperatures we find good agreement with our T = 0 results. At higher temperatures, the strong coupling (SC) theory delivers qualitatively better results. We furthermore demonstrate that for the SC theory and our ground-state approximations to yield quantitative agreement, three parameters are required to be large, the strong-coupling parameter, the Rouzina-Bloomfield parameter, and the ratio of the average distance of the counterions to the radius of the rods. In the case of the latter ratio being small, our T = 0 results show better agreement with the simulation data at very low temperatures.
Arnold
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FOM-Institute AMOLF, Kruislaan 407, 1098 SJ Amsterdam, The Netherlands. arnold@amolf.nl
Holm
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D001703:Biophysics / Q000379:methods*; D003198:Computer Simulation; D004247:DNA / Q000737:chemistry*; D004563:Electrochemistry; D008956:Models, Chemical; D015233:Models, Statistical; D008962:Models, Theoretical; D008968:Molecular Conformation; D012997:Solvents / Q000737:chemistry; D013696:Temperature; D013816:Thermodynamics
D012997:Solvents; D004247:DNA