{"id":21615,"date":"2026-08-30T05:51:09","date_gmt":"2026-08-30T03:51:09","guid":{"rendered":"https:\/\/www.icpf.cas.cz\/?p=21615"},"modified":"2026-09-01T05:58:24","modified_gmt":"2026-09-01T03:58:24","slug":"wall-potentials-generating-constant-density-profiles-in-classical-density-functional-theory","status":"publish","type":"post","link":"https:\/\/www.icpf.cas.cz\/en\/wall-potentials-generating-constant-density-profiles-in-classical-density-functional-theory\/","title":{"rendered":"Wall potentials generating constant density profiles in classical density functional theory"},"content":{"rendered":"<p style=\"text-align: justify;\">In an article published in The Journal of Chemical Physics, Ji\u0159\u00ed Janek and Alexandr Malijevsk\u00fd from <a href=\"https:\/\/www.icpf.cas.cz\/en\/department\/department-of-molecular-and-mesoscopic-modelling\/\" target=\"_blank\" rel=\"noopener\">the Research Group of Molecular and Mesoscopic Modelling<\/a> study the following problem of classical density functional theory: which wall potential produces a perfectly constant density profile next to a substrate?<\/p>\n<p style=\"text-align: justify;\">The work uses Rosenfeld\u2019s fundamental measure theory for a one-component fluid. It treats both a purely repulsive hard-sphere fluid and a model with a truncated Lennard-Jones attraction, and compares planar, spherical, and cylindrical substrates to assess the effect of curvature. For planar walls, the required potentials are obtained in compact analytical form. Spherical walls also allow for an analytical solution, although with much more involved expressions. The cylindrical case leads to elliptic integrals, which are evaluated numerically. In each case, the potential compensates for packing and attractive contributions that would otherwise make the fluid nonuniform, associated with typical oscillating density profiles.<\/p>\n<p style=\"text-align: justify;\">Independent DFT calculations verify that the prescribed flat profiles are recovered with numerical accuracy. The results provide analytic formulae for FMT codes and link microscopic DFT to mesoscopic flat-profile conditions that are important in the theory of wetting transitions.<\/p>\n<p>&nbsp;<\/p>\n<p><a href=\"https:\/\/www.icpf.cas.cz\/wp-content\/uploads\/2026\/08\/Malijevsky-2026-2.png\" data-rel=\"lightbox-image-0\" data-rl_title=\"\" data-rl_caption=\"\" title=\"\"><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-21616 \" src=\"https:\/\/www.icpf.cas.cz\/wp-content\/uploads\/2026\/08\/Malijevsky-2026-2.png\" alt=\"\" width=\"431\" height=\"306\" srcset=\"https:\/\/www.icpf.cas.cz\/wp-content\/uploads\/2026\/08\/Malijevsky-2026-2.png 500w, https:\/\/www.icpf.cas.cz\/wp-content\/uploads\/2026\/08\/Malijevsky-2026-2-300x213.png 300w, https:\/\/www.icpf.cas.cz\/wp-content\/uploads\/2026\/08\/Malijevsky-2026-2-310x220.png 310w\" sizes=\"auto, (max-width: 431px) 100vw, 431px\" \/><\/a><\/p>\n<p style=\"text-align: center;\"><span style=\"font-size: 10pt;\">Wall potentials for an attractive fluid near planar, cylindrical, and spherical substrates. The curves show how curvature changes the compensating field that cancels the wall-induced structure<\/span><\/p>\n<p>&nbsp;<\/p>\n<ul>\n<li>Janek J., Malijevsk\u00fd A.: Uniform distributions in nonuniform systems: Wall potentials generating constant density profiles in classical density functional theory. <em> Chem. Phys.<\/em> <strong>2026<\/strong>, <em>164<\/em>, 244116. <a href=\"https:\/\/doi.org\/10.1063\/5.0339352\" target=\"_blank\" rel=\"noopener\">doi.org\/10.1063\/5.0339352<\/a><\/li>\n<\/ul>\n","protected":false},"excerpt":{"rendered":"<p>In an article published in The Journal of Chemical Physics, Ji\u0159\u00ed Janek and Alexandr Malijevsk\u00fd from the Research Group of Molecular and Mesoscopic Modelling study the following problem of classical density functional theory: which wall potential produces a perfectly constant density profile next to a substrate? The work uses Rosenfeld\u2019s fundamental measure theory for a&hellip;<\/p>\n","protected":false},"author":19,"featured_media":21618,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"footnotes":""},"categories":[83],"tags":[],"class_list":["post-21615","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-scientific-achievements"],"acf":[],"_links":{"self":[{"href":"https:\/\/www.icpf.cas.cz\/en\/wp-json\/wp\/v2\/posts\/21615","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.icpf.cas.cz\/en\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.icpf.cas.cz\/en\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.icpf.cas.cz\/en\/wp-json\/wp\/v2\/users\/19"}],"replies":[{"embeddable":true,"href":"https:\/\/www.icpf.cas.cz\/en\/wp-json\/wp\/v2\/comments?post=21615"}],"version-history":[{"count":1,"href":"https:\/\/www.icpf.cas.cz\/en\/wp-json\/wp\/v2\/posts\/21615\/revisions"}],"predecessor-version":[{"id":21620,"href":"https:\/\/www.icpf.cas.cz\/en\/wp-json\/wp\/v2\/posts\/21615\/revisions\/21620"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/www.icpf.cas.cz\/en\/wp-json\/wp\/v2\/media\/21618"}],"wp:attachment":[{"href":"https:\/\/www.icpf.cas.cz\/en\/wp-json\/wp\/v2\/media?parent=21615"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.icpf.cas.cz\/en\/wp-json\/wp\/v2\/categories?post=21615"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.icpf.cas.cz\/en\/wp-json\/wp\/v2\/tags?post=21615"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}