Source Data for Baldelli et al., Performance of single nanopore and multi-pore membranes for blue energy

<p>HOW TO read and utilized all the files used to create Figure 2 of the manuscript.<br><br>The files are divided in two folders:<br>&nbsp; &nbsp; - Charge: in the "Charge" folder, two files can be found: rt_2nm.log and rt_5nm.log.<br>&nbsp; &nbsp; &nbsp; &nbsp; In these files, 4 tables are reported. Each table represents the ionic currents<br>&nbsp; &nbsp; &nbsp; &nbsp; (I- and I+) versus the surface charge density, for a zero applied external voltage<br>&nbsp; &nbsp; &nbsp; &nbsp; and for different nanopore geometries.<br>&nbsp; &nbsp; &nbsp; &nbsp; In particular, in the rt_2nm.log file, the charge-current curves for the conical<br>&nbsp; &nbsp; &nbsp; &nbsp; and bullet-shaped nanopores with a tip radius (rt) of 2 nm are reported.<br>&nbsp; &nbsp; &nbsp; &nbsp; In rt_5nm.log, charge-current curve for all the geometries and for rt = 5 nm are reported.<br>&nbsp; &nbsp; &nbsp; &nbsp; In principle, these files can be used to evaluate the transference number t-, Eq.(1) and<br>&nbsp; &nbsp; &nbsp; &nbsp; then Eq.(3) and Eq.(4) of the manuscript it is possible to draw all the<br>&nbsp; &nbsp; &nbsp; &nbsp; panels in Fig.2 maintaining the error low.&nbsp;<br>&nbsp; &nbsp; &nbsp; &nbsp; To compute the total current, that is the osmotic current since no external voltage is<br>&nbsp; &nbsp; &nbsp; &nbsp; applied, sum the second and the third column with their sign.<br>&nbsp; &nbsp; &nbsp; &nbsp; In both the files: use the first table per conical nanopore performance; the second table<br>&nbsp; &nbsp; &nbsp; &nbsp; for BS2 nanopore performance; use the third table for BS4 nanopore performance;<br>&nbsp; &nbsp; &nbsp; &nbsp; use the fourth table for BS6 nanopore performance<br>&nbsp; &nbsp;&nbsp;<br>&nbsp; &nbsp; - Voltage: the "Voltage" folder is divided in other two sub-folders rt_2nm and rt_5nm.<br>&nbsp; &nbsp; &nbsp; &nbsp; In this folder the complete I-V curvers for all the surface charge considered in the<br>&nbsp; &nbsp; &nbsp; &nbsp; manuscrip are reported.<br>&nbsp; &nbsp; &nbsp; &nbsp; In rt_2nm (rt_5nm) subfolder the I-V curves for the nanopores characterized<br>&nbsp; &nbsp; &nbsp; &nbsp; by a tip radius (rt) of 2 nm (5 nm) are reported.<br>&nbsp; &nbsp; &nbsp; &nbsp; In each sub-folder the I-V, one file for each surface charge considered can be found.<br>&nbsp; &nbsp; &nbsp; &nbsp; For instance, the file rt2nm_160mCm2.log contains the I-V curves for all the geometries<br>&nbsp; &nbsp; &nbsp; &nbsp; with a surface charge of 160 mC/m^2.<br>&nbsp; &nbsp; &nbsp; &nbsp; In the following, we explained how to obtain each panels of Fig.2 of the main manuscript.<br>&nbsp; &nbsp; &nbsp; &nbsp; Note that the second row of Fig.2 (panels b,d,f and h)<br>&nbsp; &nbsp; &nbsp; &nbsp; can be drawn in the same way of the first row (panels a,c,e and g), hence<br>&nbsp; &nbsp; &nbsp; &nbsp; in the following we explain only how to draw the first rows and the same approach<br>&nbsp; &nbsp; &nbsp; &nbsp; remains valid for the second one.<br>&nbsp; &nbsp; &nbsp; &nbsp; Let's start using files in the rt_2nm sub-folders.<br>&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; - Panel (a): The osmotic current I_o, is the current for a zero applied<br>&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; external voltage.<br>&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; Therefore, this panel can be drawn using the first row of each column for all the files<br>&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; in the sub-folder. Note that in the first row of a table the current for a zero voltage<br>&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; is reported.<br>&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; The second way to draw this panel is using the Charge/rt_2nm.log file.<br>&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; In fact in this file the current for zero voltage and for all the charges is reported.</p> <p>&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; - Panel (c): The membrane potential E_m is the voltage measured across the membrane<br>&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; at zero current condition. Therefore can be obtained through the I-V curve<br>&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; observing at which voltage value the current curve intersects the voltage axis itself.<br>&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; For those files that contain separate ionic and cationic currents, these should be<br>&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; summed to obtain the total current I_tot. If the file only contains tables with a&nbsp;<br>&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; voltage column and I_tot, then the second column can be used directly.</p> <p>&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; - Panel (e): The transference number t_- can be calculated using the Eq.(1).<br>&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; For those files that contain separate ionic and cationic currents, t_- can be<br>&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; calculated using the second (anionic current I-)<br>&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; and third column (cationic current I+) (and Eq.(1)).&nbsp;<br>&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; For those file that contain only I_tot, t- can be calculated by inverting Eq.(3)<br>&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; (considering the activity coefficients equal to 1), having previously calculated<br>&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; the membrane potential E_m (see the previous point).</p> <p>&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; - Panel (g): From the I-V curve, draw the P-V curve and then estimate the maximum power.<br>&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; If the file contains the anionic and cationic current separately, sum these currents<br>&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; to obtain I_tot and then using it to draw the P-V curve.<br>&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; If only I_tot is reported, use it directly to plot the P-V curve.<br>&nbsp; &nbsp; &nbsp; &nbsp;&nbsp;<br>&nbsp; &nbsp; &nbsp; &nbsp; For the panels (b, d, f and h) use the same approach but working with the data reported<br>&nbsp; &nbsp; &nbsp; &nbsp; in the rt_5nm sub-folder.</p>