Fingerprints of ordered self-assembled structures in the liquid phase of a hard-core, square-shoulder system Wassermair, Michael Kahl, Gerhard Roth, Roland Archer, Andrew J. ddc:530 We investigate the phase ordering (pattern formation) of systems of two-dimensional core–shell particles using Monte Carlo (MC) computer simulations and classical density functional theory (DFT). The particles interact via a pair potential having a hard core and a repulsive square shoulder. Our simulations show that on cooling, the liquid state structure becomes increasingly characterized by long wavelength density modulations and on further cooling forms a variety of other phases, including clustered, striped, and other patterned phases. In DFT, the hard core part of the potential is treated using either fundamental measure theory or a simple local density approximation, whereas the soft shoulder is treated using the random phase approximation. The different DFTs are benchmarked using large-scale grand-canonical-MC and Gibbs-ensemble-MC simulations, demonstrating their predictive capabilities and shortcomings. We find that having the liquid state static structure factor S(k) for wavenumber k is sufficient to identify the Fourier modes governing both the liquid and solid phases. This allows us to identify from easier-to-obtain liquid state data the wavenumbers relevant to the periodic phases and to predict roughly where in the phase diagram these patterned phases arise. AIP Publishing 2024 info:eu-repo/semantics/article doc-type:article text http://purl.org/coar/resource_type/c_2df8fbb1 https://research-explorer.ista.ac.at/record/18174 https://research-explorer.ista.ac.at/download/18174/18185 Wassermair M, Kahl G, Roth R, Archer AJ. Fingerprints of ordered self-assembled structures in the liquid phase of a hard-core, square-shoulder system. <i>The Journal of chemical physics</i>. 2024;161(12). doi:<a href="https://doi.org/10.1063/5.0226954">10.1063/5.0226954</a> eng info:eu-repo/semantics/altIdentifier/doi/10.1063/5.0226954 info:eu-repo/semantics/altIdentifier/e-issn/1089-7690 info:eu-repo/semantics/altIdentifier/wos/001325268300004 info:eu-repo/semantics/altIdentifier/arxiv/2409.06447 info:eu-repo/semantics/altIdentifier/pmid/39344889 https://creativecommons.org/licenses/by/4.0/ info:eu-repo/semantics/openAccess