<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=us-ascii"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div class="WordSection1"> <p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US">Hi<o:p></o:p></span></p> <p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">The SCCS parameters alpha and beta are solvent-specific tunable model parameters describing the non-electrostatic contributions to the total solvation energy which can be fitted to reproduce the experimental solvation energy (check sections VI and VII of this <a href="https://doi.org/10.1063/1.3676407">work of Andreussi et al.</a>). You can set alpha and beta to zero, because their contribution is most likely rather small compared to the other contributions.<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Best<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <div id="mail-editor-reference-message-container"> <div> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> <b><span style="font-size:12.0pt;font-family:"Aptos",sans-serif;color:black">From: </span></b><span style="font-size:12.0pt;font-family:"Aptos",sans-serif;color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of jiaming li <ljiaming19@gmail.com><br> <b>Date: </b>Wednesday, 27 December 2023 at 07:29<br> <b>To: </b>cp2k <cp2k@googlegroups.com><br> <b>Subject: </b>[CP2K:19682] SCCS alpha, beta, and gamma values for ionic liquid<o:p></o:p></span></p> </div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Hi,<o:p></o:p></span></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">I try to use sccs model to setup 1-Ethyl-3-methylimidazolium bis (trifluoromethylsulfonyl)imide as solvent, and I find the experimental surface tension value for this compound which is 35.4 mN/m. Based on cp2k manual, this should be gamma value. In this case, how can I find the alpha and beta values? Does this experimental value also include the dispersion and repulsion term so I just need to put zero in alpha and beta term?<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Paper for surface tension of 1-Ethyl-3-methylimidazolium bis (trifluoromethylsulfonyl)imide measurement:<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><a href="https://doi.org/10.1021/je101146f" title="DOI URL"><span style="font-size:9.0pt;font-family:Roboto;color:#95989A">https://doi.org/10.1021/je101146f</span></a><o:p></o:p></span></p> </div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">-- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/03ba4fa1-c412-476e-9b64-e748f70b9817n%40googlegroups.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/03ba4fa1-c412-476e-9b64-e748f70b9817n%40googlegroups.com</a>.<o:p></o:p></span></p> </div> </div> </div> </body> </html> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ZRAP278MB0827B969477B6B121573299CF46A2%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ZRAP278MB0827B969477B6B121573299CF46A2%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.<br />