DOI: 10.5281/zenodo.12724868
title: Source Data for Baldelli et al., Performance of single nanopore and multi-pore membranes for blue energy

description: HOW TO read and utilized all the files used to create Figure 2 of the manuscript.The files are divided in two folders:    - Charge: in the "Charge" folder, two files can be found: rt_2nm.log and rt_5nm.log.        In these files, 4 tables are reported. Each table represents the ionic currents        (I- and I+) versus the surface charge density, for a zero applied external voltage        and for different nanopore geometries.        In particular, in the rt_2nm.log file, the charge-current curves for the conical        and bullet-shaped nanopores with a tip radius (rt) of 2 nm are reported.        In rt_5nm.log, charge-current curve for all the geometries and for rt = 5 nm are reported.        In principle, these files can be used to evaluate the transference number t-, Eq.(1) and        then Eq.(3) and Eq.(4) of the manuscript it is possible to draw all the        panels in Fig.2 maintaining the error low.         To compute the total current, that is the osmotic current since no external voltage is        applied, sum the second and the third column with their sign.        In both the files: use the first table per conical nanopore performance; the second table        for BS2 nanopore performance; use the third table for BS4 nanopore performance;        use the fourth table for BS6 nanopore performance        - Voltage: the "Voltage" folder is divided in other two sub-folders rt_2nm and rt_5nm.        In this folder the complete I-V curvers for all the surface charge considered in the        manuscrip are reported.        In rt_2nm (rt_5nm) subfolder the I-V curves for the nanopores characterized        by a tip radius (rt) of 2 nm (5 nm) are reported.        In each sub-folder the I-V, one file for each surface charge considered can be found.        For instance, the file rt2nm_160mCm2.log contains the I-V curves for all the geometries        with a surface charge of 160 mC/m^2.        In the following, we explained how to obtain each panels of Fig.2 of the main manuscript.        Note that the second row of Fig.2 (panels b,d,f and h)        can be drawn in the same way of the first row (panels a,c,e and g), hence        in the following we explain only how to draw the first rows and the same approach        remains valid for the second one.        Let's start using files in the rt_2nm sub-folders.            - Panel (a): The osmotic current I_o, is the current for a zero applied            external voltage.            Therefore, this panel can be drawn using the first row of each column for all the files            in the sub-folder. Note that in the first row of a table the current for a zero voltage            is reported.            The second way to draw this panel is using the Charge/rt_2nm.log file.            In fact in this file the current for zero voltage and for all the charges is reported.

            - Panel (c): The membrane potential E_m is the voltage measured across the membrane            at zero current condition. Therefore can be obtained through the I-V curve            observing at which voltage value the current curve intersects the voltage axis itself.            For those files that contain separate ionic and cationic currents, these should be            summed to obtain the total current I_tot. If the file only contains tables with a             voltage column and I_tot, then the second column can be used directly.

            - Panel (e): The transference number t_- can be calculated using the Eq.(1).            For those files that contain separate ionic and cationic currents, t_- can be            calculated using the second (anionic current I-)            and third column (cationic current I+) (and Eq.(1)).             For those file that contain only I_tot, t- can be calculated by inverting Eq.(3)            (considering the activity coefficients equal to 1), having previously calculated            the membrane potential E_m (see the previous point).

            - Panel (g): From the I-V curve, draw the P-V curve and then estimate the maximum power.            If the file contains the anionic and cationic current separately, sum these currents            to obtain I_tot and then using it to draw the P-V curve.            If only I_tot is reported, use it directly to plot the P-V curve.                For the panels (b, d, f and h) use the same approach but working with the data reported        in the rt_5nm sub-folder.