{"type":"journal_article","supplementarymaterial":"yes","department":[{"_id":"AnSa"}],"page":"8514-8526","pmid":1,"corr_author":"1","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","arxiv":1,"oa_version":"Published Version","ddc":["530","540"],"month":"08","date_updated":"2026-09-09T11:11:12Z","date_created":"2026-08-30T22:01:44Z","doi":"10.1021/acs.jpcb.6c00653","day":"20","OA_type":"hybrid","PlanS_conform":"1","article_type":"original","file_date_updated":"2026-09-09T11:05:02Z","file":[{"success":1,"access_level":"open_access","file_size":7472078,"file_name":"2026_JourPhysicChemistryB_Wassermair.pdf","file_id":"22871","relation":"main_file","date_created":"2026-09-09T11:05:02Z","date_updated":"2026-09-09T11:05:02Z","content_type":"application/pdf","creator":"dernst","checksum":"67313d68ab13b553a38e8b4bf99983d2"}],"fulldoi":"https://doi.org/10.1021/acs.jpcb.6c00653","publication_identifier":{"eissn":["1520-5207"],"issn":["1520-6106"]},"citation":{"ama":"Wassermair M, Kahl G, Archer AJ, Roth R. Radial distribution function in a two-dimensional core-shoulder particle system. <i>Journal of Physical Chemistry B</i>. 2026;130(33):8514-8526. doi:<a href=\"https://doi.org/10.1021/acs.jpcb.6c00653\">10.1021/acs.jpcb.6c00653</a>","apa":"Wassermair, M., Kahl, G., Archer, A. J., &#38; Roth, R. (2026). Radial distribution function in a two-dimensional core-shoulder particle system. <i>Journal of Physical Chemistry B</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/acs.jpcb.6c00653\">https://doi.org/10.1021/acs.jpcb.6c00653</a>","ieee":"M. Wassermair, G. Kahl, A. J. Archer, and R. Roth, “Radial distribution function in a two-dimensional core-shoulder particle system,” <i>Journal of Physical Chemistry B</i>, vol. 130, no. 33. American Chemical Society, pp. 8514–8526, 2026.","mla":"Wassermair, Michael, et al. “Radial Distribution Function in a Two-Dimensional Core-Shoulder Particle System.” <i>Journal of Physical Chemistry B</i>, vol. 130, no. 33, American Chemical Society, 2026, pp. 8514–26, doi:<a href=\"https://doi.org/10.1021/acs.jpcb.6c00653\">10.1021/acs.jpcb.6c00653</a>.","short":"M. Wassermair, G. Kahl, A.J. Archer, R. Roth, Journal of Physical Chemistry B 130 (2026) 8514–8526.","ista":"Wassermair M, Kahl G, Archer AJ, Roth R. 2026. Radial distribution function in a two-dimensional core-shoulder particle system. Journal of Physical Chemistry B. 130(33), 8514–8526.","chicago":"Wassermair, Michael, Gerhard Kahl, Andrew J. Archer, and Roland Roth. “Radial Distribution Function in a Two-Dimensional Core-Shoulder Particle System.” <i>Journal of Physical Chemistry B</i>. American Chemical Society, 2026. <a href=\"https://doi.org/10.1021/acs.jpcb.6c00653\">https://doi.org/10.1021/acs.jpcb.6c00653</a>."},"tmp":{"short":"CC BY (4.0)","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"OA_place":"publisher","oa":1,"scopus_import":"1","researchdata_availability":"no","title":"Radial distribution function in a two-dimensional core-shoulder particle system","author":[{"full_name":"Wassermair, Michael","id":"23d132c4-4e98-11ef-b275-9e8d4cd8c917","last_name":"Wassermair","orcid":"0009-0003-6339-4051","first_name":"Michael"},{"full_name":"Kahl, Gerhard","last_name":"Kahl","first_name":"Gerhard"},{"full_name":"Archer, Andrew J.","first_name":"Andrew J.","last_name":"Archer"},{"first_name":"Roland","last_name":"Roth","full_name":"Roth, Roland"}],"date_published":"2026-08-20T00:00:00Z","year":"2026","has_accepted_license":"1","publication_status":"published","publication":"Journal of Physical Chemistry B","volume":130,"acknowledgement":"We are grateful to Florian Sanmüller and Matthias Schmidt for valuable comments on the manuscript and helpful discussions. The simulation results presented here were enabled via a generous allocation of CPU time by the Austrian Scientific Computing (ASC) under Project No. 71263. The authors thank 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. This research was funded in part by the Austrian Science Fund (FWF) under project no. PIN8759524 with Grant-DOI 10.55776/PIN8759524, gratefully acknowledged by GK.","language":[{"iso":"eng"}],"status":"public","intvolume":"       130","abstract":[{"lang":"eng","text":"An important quantity in liquid state theory is the radial distribution function g(r). It can be calculated within the framework of classical density functional theory in two very distinct ways. In the test-particle route, one fixes a single fluid particle, turning it into an external potential in which the inhomogeneous structure of the fluid is calculated by minimizing the functional. The second route to g(r) in density functional theory employs the Ornstein–Zernike equation and the pair direct correlation function, that can be obtained from the second functional derivatives of the excess (over the ideal gas) free energy functional. Since typically an approximate excess free energy functional is employed, the test-particle route, which requires only one functional derivative, is more accurate than the Ornstein–Zernike route. Here we study a two-dimensional core-shoulder particle system and find that in some circumstances the results from the Ornstein–Zernike route can be comparable in accuracy to the test-particle results for r > σ, the core diameter. We also examine in detail the asymptotic r → ∞ decay of g(r), finding a variety of possible decay wavelengths at different state points and state points where there is a crossover from one wavelength to a very different one. This behavior is a signature pointing to the rich phase behavior of the incipient solid phases."}],"das_tickbox":"0","quality_controlled":"1","external_id":{"pmid":["42622279"],"arxiv":["2603.24537"]},"issue":"33","article_processing_charge":"Yes (in subscription journal)","publisher":"American Chemical Society","_id":"22773"}