{"publisher":"AIP Publishing","publication":"The Journal of chemical physics","day":"28","doi":"10.1063/5.0226954","department":[{"_id":"GradSch"}],"oa_version":"Published Version","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","file_date_updated":"2024-10-07T11:25:00Z","intvolume":"       161","acknowledgement":"The computational results presented here were enabled via a generous share of CPU time, offered by the Vienna Scientific Cluster (VSC) under Project No. 71263. The authors thank Ms. Katrin Muck for her guidance related to the use of HPC. A.J.A. gratefully acknowledges support from the EPSRC under Grant No. EP/P015689/1.","date_created":"2024-10-06T22:01:12Z","ddc":["530"],"type":"journal_article","volume":161,"oa":1,"has_accepted_license":"1","quality_controlled":"1","publication_identifier":{"eissn":["1089-7690"]},"file":[{"creator":"dernst","file_id":"18185","date_created":"2024-10-07T11:25:00Z","checksum":"f3874e64ef94e94b2376f00a1fee24c3","file_size":15009000,"file_name":"2024_JourChemicalPhysics_Wassermair.pdf","content_type":"application/pdf","relation":"main_file","success":1,"access_level":"open_access","date_updated":"2024-10-07T11:25:00Z"}],"language":[{"iso":"eng"}],"author":[{"full_name":"Wassermair, Michael","id":"23d132c4-4e98-11ef-b275-9e8d4cd8c917","first_name":"Michael","last_name":"Wassermair"},{"full_name":"Kahl, Gerhard","first_name":"Gerhard","last_name":"Kahl"},{"full_name":"Roth, Roland","first_name":"Roland","last_name":"Roth"},{"full_name":"Archer, Andrew J.","first_name":"Andrew J.","last_name":"Archer"}],"month":"09","article_type":"original","date_published":"2024-09-28T00:00:00Z","citation":{"chicago":"Wassermair, Michael, Gerhard Kahl, Roland Roth, and Andrew J. Archer. “Fingerprints of Ordered Self-Assembled Structures in the Liquid Phase of a Hard-Core, Square-Shoulder System.” <i>The Journal of Chemical Physics</i>. AIP Publishing, 2024. <a href=\"https://doi.org/10.1063/5.0226954\">https://doi.org/10.1063/5.0226954</a>.","short":"M. Wassermair, G. Kahl, R. Roth, A.J. Archer, The Journal of Chemical Physics 161 (2024).","ama":"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>","mla":"Wassermair, Michael, et al. “Fingerprints of Ordered Self-Assembled Structures in the Liquid Phase of a Hard-Core, Square-Shoulder System.” <i>The Journal of Chemical Physics</i>, vol. 161, no. 12, 124503, AIP Publishing, 2024, doi:<a href=\"https://doi.org/10.1063/5.0226954\">10.1063/5.0226954</a>.","apa":"Wassermair, M., Kahl, G., Roth, R., &#38; Archer, A. J. (2024). Fingerprints of ordered self-assembled structures in the liquid phase of a hard-core, square-shoulder system. <i>The Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/5.0226954\">https://doi.org/10.1063/5.0226954</a>","ieee":"M. Wassermair, G. Kahl, R. Roth, and A. J. Archer, “Fingerprints of ordered self-assembled structures in the liquid phase of a hard-core, square-shoulder system,” <i>The Journal of chemical physics</i>, vol. 161, no. 12. AIP Publishing, 2024.","ista":"Wassermair M, Kahl G, Roth R, Archer AJ. 2024. Fingerprints of ordered self-assembled structures in the liquid phase of a hard-core, square-shoulder system. The Journal of chemical physics. 161(12), 124503."},"status":"public","publication_status":"published","title":"Fingerprints of ordered self-assembled structures in the liquid phase of a hard-core, square-shoulder system","issue":"12","article_processing_charge":"Yes (in subscription journal)","_id":"18174","date_updated":"2024-10-07T11:26:26Z","abstract":[{"text":"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.","lang":"eng"}],"external_id":{"arxiv":["2409.06447"]},"scopus_import":"1","license":"https://creativecommons.org/licenses/by/4.0/","article_number":"124503 ","tmp":{"image":"/images/cc_by.png","short":"CC BY (4.0)","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"corr_author":"1","year":"2024"}