PoissonNernstPlanck Theory Approach t the calculation of ion 泊松能斯特普朗克理论对离子的计算方法.pptVIP

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PoissonNernstPlanck Theory Approach t the calculation of ion 泊松能斯特普朗克理论对离子的计算方法.ppt

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PoissonNernstPlanck Theory Approach t the calculation of ion 泊松能斯特普朗克理论对离子的计算方法

Right: A, electrostatic potential, dot-dashed line-no fixed partial charge, line with circles-partial charge, +300mV external potential, line with squares-partial charge, -300mV external potential. B, ionic concentration, dot-dashed line-positive ion profile, no fixed partial charge, line with circles-the same, with partial charge turned on, line with triangles - negative ions with partial charges on. This figure, together with the previous figures, demonstrate the significant modification induced by the partial charges on the atoms exposed into the channel. The potential well inside the channel attracts the mobile positive charges into the channel while preventing the negative charges from flowing inside at all voltages. No fix partial charge, I-V curve is antisymmetric. With partial charge on, no symmetry. Such a difference is the result of charge selectivity of the GA channel with embedded charges. The salt concentrations on the channel boundaries are taken to be equal. Left: 1M ionic concentration, solid line-PNP calculation, circles- experimental data. The calculated curve closely resembles the experimental one. No rectification and no saturation of the current even at high voltages. Right: 0.01M, inset-experimental one. Reasonably well. At negative voltages (not shown) the line extends antisymmetrically, no rectification. The saturation of the current at high voltage. NPE: drift-diffusion equation PE: electrostatic equation They are connected by the total potential energy Mean field approximation, direct correlation between the motion of ions in the channel is neglected. Here i labels the ionic species. * The details of psi obviously play a critical role in the description. Three types of free charges in the system: mobile ions, immobile (partial) charges embedded in the protein/membrane, and charges on the plates of the electrodes. Mobile: the electrostatic potential due to all mobile ions and the applied electric field SIP: the potential of mean force