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<p class="MsoNormal"><span lang="CS">Dear QE-ESM-RISM developers,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="CS">What are the relations between the room in an expand-cell available for solvent ions and the solution ionic strength?
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS">Should it be always set in such way that there is a sufficient number of counterions for a full screening of the solute charge?<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="CS">The first case below meets the requirement for neutrality: solute charge = - solvent charge, the second case does not meet the neutrality condition,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS">despite this the Laue-Rism calculation converged. If the calculation is still correct, it would enable me to investigate the screening of<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS">charged carboxyl groups vs solvent ionic strength and the image of the unscreened charge on the electrode surface charge distribution.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS">Is it possible within the qe-esm-rism program to prevent the screening of the charged molecule which coerresponds to a real situation<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS">when a solution with a low ionic-strength is used and in the solution there are only dissociated counter ions and the ions setting a required pH?<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="CS">solute: Au(111)+ Alkanethiol (3MPA)SAM with deprotonated end carboxyl groups (COO-), 4 SAM molecules within a unit supercell (2*sqrt(3}x2*sqrt(3))R30<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="CS">solute total charge -4<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="CS">solvent: H2O+NaCl(aq)<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><b><span lang="CS" style="font-size:12.0pt">1M Na+ 1M Cl-<o:p></o:p></span></b></p>
<p class="MsoNormal"><span lang="CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="CS">End of Laue-RISM calculation<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="CS"> convergence has been achieved in 563 iterations<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="CS"> solvent charge 4.00115, renormalised to 4.00000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="CS"> Total number of solvent (in expand-cell)<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"> H2O 195.025857<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"> Na+ 7.303247<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"> Cl- 3.303196<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="CS"> Total charge of solvent (in expand-cell)<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"> H2O 0.001091 e<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"> Na+ 7.303247 e<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"> Cl- -3.303196 e<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"> Total 4.001141 e<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="CS"> Chemical potential of solvation (in expand-cell)<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"> H2O GaussFluct -0.155709E+03 kcal/mol<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"> Na+ GaussFluct 0.119601E+05 kcal/mol<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"> Cl- GaussFluct -0.115505E+05 kcal/mol<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"> Total GaussFluct 0.253883E+03 kcal/mol<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><b><span lang="CS">0.1M Na+ 0.1M Cl-<o:p></o:p></span></b></p>
<p class="MsoNormal"><span lang="CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="CS">End of Laue-RISM calculation<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="CS"> convergence has been achieved in 185 iterations<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="CS"> solvent charge 0.00030, renormalised to 0.00000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="CS"> Total number of solvent (in expand-cell)<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"> H2O 193.416542<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"> Na+ 0.344344<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"> Cl- 0.344147<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="CS"> Total charge of solvent (in expand-cell)<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"> H2O 0.000101 e<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"> Na+ 0.344344 e<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"> Cl- -0.344147 e<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"> Total 0.000297 e<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="CS"> Chemical potential of solvation (in expand-cell)<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"> H2O GaussFluct 0.119841E+03 kcal/mol<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"> Na+ GaussFluct -0.427886E+01 kcal/mol<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"> Cl- GaussFluct 0.475620E+01 kcal/mol<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"> Total GaussFluct 0.120318E+03 kcal/mol<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="CS">Thank you.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="CS">Best regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="CS">Jiri Kanka<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS">Optical Biosensors dpt.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS">Institute of Photonics and Electronics<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS">Czech Academy of Sciences<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS">Prague<o:p></o:p></span></p>
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