{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,8]],"date-time":"2026-04-08T11:11:27Z","timestamp":1775646687198,"version":"3.50.1"},"reference-count":112,"publisher":"AIP Publishing","issue":"14","funder":[{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["1625061"],"award-info":[{"award-number":["1625061"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["2216289"],"award-info":[{"award-number":["2216289"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100019923","name":"DEVCOM Army Research Laboratory","doi-asserted-by":"publisher","award":["W911NF-21-2-0007"],"award-info":[{"award-number":["W911NF-21-2-0007"]}],"id":[{"id":"10.13039\/100019923","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2026,4,14]]},"abstract":"<jats:p>Molecular dynamics (MD) calculations are used to characterize the temperature-dependent evolution of helicity and twist disorder in polytetrafluoroethylene (PTFE) chains. The MD calculations employ machine-learned neural network potentials (NNPs) trained on density functional theory data. In particular, NNPs were derived using three functionals: PBE-D3, r2SCAN, and r2SCAN-rVV10. As temperature increases, for PBE-D3 and r2SCAN-rVV10, we observe gradual unwinding from the equilibrium helix to less twisted, increasingly disordered conformations, with distinct discontinuous transitions near 250\u00a0K (PBE-D3) and 410\u00a0K (r2SCAN-rVV10). Notably, the PBE-D3 NNP captures these transitions and associated structural changes most accurately, whereas the r2SCAN-rVV10 NNP shows similar phase behavior with signs of overbinding. In contrast, the NNP trained on r2SCAN suppresses the unwinding transition and produces tighter helical structures with increasing temperature, underscoring the strong dependence on the choice of functional. The onset of chain rotational motion is accompanied by diffusion along the chain axis, supporting the Klug\u2013Franklin hypothesis of screw-like disorder. Observed helical unwinding occurs after the emergence of conformational disorder and correlates with the onset of rotational and translational mobility, revealing a progression from structural to dynamical disorder upon heating. Computed PTFE melt densities highlight long-range van der Waals (vdW) interactions in the reference data used to train the NNP, motivating the incorporation of long-range vdW energies into the training scheme via an analytical Ewald summation for damped dispersion energies. Our MD results provide molecular-scale insights into the structural and dynamical behavior of PTFE, especially the thermally induced twist disorder, and demonstrate the utility of our approach for exploring other fluorocarbon macromolecules.<\/jats:p>","DOI":"10.1063\/5.0318718","type":"journal-article","created":{"date-parts":[[2026,4,8]],"date-time":"2026-04-08T10:38:31Z","timestamp":1775644711000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":0,"title":["Understanding twist-disorder of polytetrafluoroethylene (PTFE) chains using neural network potential molecular dynamics"],"prefix":"10.1063","volume":"164","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-3061-8149","authenticated-orcid":false,"given":"Min-Sang","family":"Lee","sequence":"first","affiliation":[{"name":"Institute for Computational Molecular Science, Temple University , Philadelphia, Pennsylvania 19122,","place":["USA"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0027-9262","authenticated-orcid":false,"given":"Michael L.","family":"Klein","sequence":"additional","affiliation":[{"name":"Institute for Computational Molecular Science, Temple University , Philadelphia, Pennsylvania 19122,","place":["USA"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0678-5860","authenticated-orcid":false,"given":"Mark","family":"DelloStritto","sequence":"additional","affiliation":[{"name":"Institute for Computational Molecular Science, Temple University , Philadelphia, Pennsylvania 19122,","place":["USA"]}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2026,4,8]]},"reference":[{"key":"2026040806382967500_c1","doi-asserted-by":"publisher","first-page":"5195","DOI":"10.1021\/ja01155a057","article-title":"Tracer studies of oxidation\u2014reduction polymerization and molecular weight of \u2018Teflon\u2019 tetrafluoroethylene resin","volume":"73","year":"1951","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"2026040806382967500_c2","doi-asserted-by":"publisher","first-page":"2082","DOI":"10.1021\/ja01214a062","article-title":"Polytetrafluoroethylene","volume":"68","year":"1946","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"2026040806382967500_c3","doi-asserted-by":"publisher","first-page":"2935","DOI":"10.1002\/app.1964.070080636","article-title":"Thermal degradation of fluorine-containing polymers. Part I. Degradation in vacuum","volume":"8","year":"1964","journal-title":"J.\u00a0Appl. Polym. Sci."},{"key":"2026040806382967500_c4","doi-asserted-by":"publisher","first-page":"221","DOI":"10.1016\/0043-1648(84)90014-0","article-title":"The friction and wear of \u03b3-irradiated polytetrafluoroethylene","volume":"100","year":"1984","journal-title":"Wear"},{"key":"2026040806382967500_c5","doi-asserted-by":"publisher","first-page":"3056","DOI":"10.1016\/j.polymer.2005.01.061","article-title":"The role of crystalline phase on fracture and microstructure evolution of polytetrafluoroethylene (PTFE)","volume":"46","year":"2005","journal-title":"Polymer"},{"key":"2026040806382967500_c6","doi-asserted-by":"publisher","first-page":"4584","DOI":"10.1063\/1.1505983","article-title":"Dielectric properties of fluorocarbon thin films deposited by radio frequency sputtering of polytetrafluoroethylene","volume":"92","year":"2002","journal-title":"J.\u00a0Appl. Phys."},{"key":"2026040806382967500_c7","doi-asserted-by":"publisher","first-page":"247","DOI":"10.1007\/s42114-018-0023-8","article-title":"Performance properties and applications of polytetrafluoroethylene (PTFE)\u2014A review","volume":"1","year":"2018","journal-title":"Adv. Compos. Hybrid Mater."},{"key":"2026040806382967500_c8","doi-asserted-by":"publisher","first-page":"17","DOI":"10.1021\/ma60001a004","article-title":"Conformational energies of perfluoroalkanes. III. Properties of polytetrafluoroethylene","volume":"1","year":"1968","journal-title":"Macromolecules"},{"key":"2026040806382967500_c9","doi-asserted-by":"publisher","first-page":"12","DOI":"10.1021\/ma60001a003","article-title":"Conformational energies of perfluoroalkanes. II. Dipole moments of H(CF2)n H","volume":"1","year":"1968","journal-title":"Macromolecules"},{"key":"2026040806382967500_c10","doi-asserted-by":"publisher","first-page":"2745","DOI":"10.1021\/jp963333k","article-title":"Structure of solid poly(tetrafluoroethylene): A computer simulation study of chain orientational, translational, and conformational disorder","volume":"101","year":"1997","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"2026040806382967500_c11","doi-asserted-by":"publisher","first-page":"355","DOI":"10.1080\/00268979909482837","article-title":"Conformational and orientational order and disorder in solid polytetrafluoroethylene","volume":"97","year":"1999","journal-title":"Mol. Phys."},{"key":"2026040806382967500_c12","doi-asserted-by":"publisher","first-page":"549","DOI":"10.1038\/174549a0","article-title":"Structures of molecules and crystals of fluoro-carbons","volume":"174","year":"1954","journal-title":"Nature"},{"key":"2026040806382967500_c13","doi-asserted-by":"publisher","first-page":"1723","DOI":"10.1007\/s44211-024-00611-w","article-title":"Molecular symmetry change of perfluoro-n-alkanes in \u2018phase I\u2019 monitored by infrared spectroscopy","volume":"40","year":"2024","journal-title":"Anal. Sci."},{"key":"2026040806382967500_c14","doi-asserted-by":"publisher","first-page":"120","DOI":"10.1134\/s0012501625600135","article-title":"Physical chemistry of the phase transition at 19 \u00b0C in polytetrafluoroethylene as probed by IR spectroscopy","volume":"517","year":"2024","journal-title":"Dokl. Phys. Chem."},{"key":"2026040806382967500_c15","doi-asserted-by":"publisher","first-page":"320","DOI":"10.1016\/j.jfluchem.2005.12.015","article-title":"Molecular conformations of a partially halogenated ether: A study based on infrared spectroscopy and density functional theory calculations","volume":"127","year":"2006","journal-title":"J.\u00a0Fluorine Chem."},{"key":"2026040806382967500_c16","doi-asserted-by":"publisher","first-page":"201","DOI":"10.1080\/00222340500522265","article-title":"The crystal structure of polytetrafluoroethylene, forms I and IV","volume":"45","year":"2006","journal-title":"J.\u00a0Macromol. Sci., Part B"},{"key":"2026040806382967500_c17","doi-asserted-by":"publisher","first-page":"2481","DOI":"10.1021\/ma00087a017","article-title":"Chain reorientation in poly(tetrafluoroethylene) by mobile twin-helix reversal defects","volume":"27","year":"1994","journal-title":"Macromolecules"},{"key":"2026040806382967500_c18","doi-asserted-by":"publisher","first-page":"119","DOI":"10.1524\/zkri.1962.117.2-3.119","article-title":"Partial disordering and crystal transitions in polytetrafluoroethylene","volume":"117","year":"1962","journal-title":"Z. fur Krist."},{"key":"2026040806382967500_c19","doi-asserted-by":"publisher","first-page":"635","DOI":"10.1143\/jjap.8.635","article-title":"Transitions and phases of polytetrafluoroethylene","volume":"8","year":"1969","journal-title":"Jpn. J. Appl. Phys."},{"key":"2026040806382967500_c20","doi-asserted-by":"publisher","first-page":"189","DOI":"10.1002\/pol.1958.1203112224","article-title":"Transitions in polytetrafluoroethylene","volume":"31","year":"1958","journal-title":"J.\u00a0Polym. Sci."},{"key":"2026040806382967500_c21","doi-asserted-by":"publisher","first-page":"73","DOI":"10.1002\/pol.1979.180170106","article-title":"A comparison of the rheological properties of polytetrafluoroethylene below its melting point with certain low-molecular smectic states","volume":"17","year":"1979","journal-title":"J.\u00a0Polym. Sci., Polym. Phys. Ed."},{"key":"2026040806382967500_c22","doi-asserted-by":"publisher","first-page":"1852","DOI":"10.1002\/cjce.23816","article-title":"Rheology and processing of polytetrafluoroethylene (PTFE) paste","volume":"98","year":"2020","journal-title":"Can. J. Chem. Eng."},{"key":"2026040806382967500_c23","doi-asserted-by":"publisher","first-page":"2900","DOI":"10.1063\/1.1724924","article-title":"Vibrational spectra of polytetrafluoroethylene: Effects of temperature and pressure","volume":"40","year":"1964","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026040806382967500_c24","doi-asserted-by":"publisher","first-page":"379","DOI":"10.1002\/pol.1984.180220305","article-title":"The thermodynamic properties of polytetrafluoroethylene","volume":"22","year":"1984","journal-title":"J.\u00a0Polym. Sci., Polym. Phys. Ed."},{"key":"2026040806382967500_c25","doi-asserted-by":"publisher","first-page":"315","DOI":"10.1016\/0032-3861(64)90156-9","article-title":"Transitions and melting of polytetrafluorethylene (Teflon) under pressure","volume":"5","year":"1964","journal-title":"Polymer"},{"key":"2026040806382967500_c26","doi-asserted-by":"publisher","first-page":"3139","DOI":"10.1016\/0032-3861(94)90114-7","article-title":"A detailed single chain model for molten poly(tetrafluoroethylene) from a novel structure refinement technique on neutron scattering data","volume":"35","year":"1994","journal-title":"Polymer"},{"key":"2026040806382967500_c27","doi-asserted-by":"publisher","first-page":"677","DOI":"10.1134\/S1070363209030499","article-title":"IR-spectroscopic examination of polytetrafluoroethylene and its modified forms","volume":"79","year":"2009","journal-title":"Russ. J. Gen. Chem."},{"key":"2026040806382967500_c28","doi-asserted-by":"publisher","first-page":"325","DOI":"10.1016\/0032-3861(80)90276-1","article-title":"Order\u2014disorder transitions in polytetrafluoroethylene","volume":"21","year":"1980","journal-title":"Polymer"},{"key":"2026040806382967500_c29","doi-asserted-by":"publisher","first-page":"1480","DOI":"10.1016\/0032-3861(81)90316-5","article-title":"Crystal structure of the low temperature phase (II) of polytetrafluoroethylene","volume":"22","year":"1981","journal-title":"Polymer"},{"key":"2026040806382967500_c30","doi-asserted-by":"publisher","first-page":"4344","DOI":"10.1063\/1.1660925","article-title":"Preferred orientation of crystallites in uniaxially deformed polytetrafluoroethylene","volume":"43","year":"1972","journal-title":"J.\u00a0Appl. Phys."},{"key":"2026040806382967500_c31","doi-asserted-by":"publisher","first-page":"795","DOI":"10.1080\/00222346708212363","article-title":"Molecular motion in polytetrafluoroethylene at cryogenic temperatures","volume":"1","year":"1967","journal-title":"J.\u00a0Macromol. Sci., Part B"},{"key":"2026040806382967500_c32","doi-asserted-by":"publisher","first-page":"104","DOI":"10.1039\/df9582500104","article-title":"Order-disorder transitions in structures containing helical molecules","volume":"25","year":"1958","journal-title":"Discuss. Faraday Soc."},{"key":"2026040806382967500_c33","doi-asserted-by":"publisher","first-page":"3353","DOI":"10.1103\/physrevb.51.3353","article-title":"Elastic softening in the rotator phase of the perfluoroalkane C24F50","volume":"51","year":"1995","journal-title":"Phys. Rev. B"},{"key":"2026040806382967500_c34","doi-asserted-by":"publisher","first-page":"706","DOI":"10.1021\/jp3102145","article-title":"Ab initio calculation of the IR spectrum of PTFE: Helical symmetry and defects","volume":"117","year":"2013","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"2026040806382967500_c35","doi-asserted-by":"publisher","first-page":"4667","DOI":"10.1016\/s0032-3861(99)00075-0","article-title":"Modeling of helix reversal defects in polytetrafluoroethylene: I. Force field development and molecular mechanics calculations","volume":"40","year":"1999","journal-title":"Polymer"},{"key":"2026040806382967500_c36","doi-asserted-by":"publisher","first-page":"4673","DOI":"10.1016\/s0032-3861(99)00076-2","article-title":"Modeling of helix reversal defects in polytetrafluoroethylene: II. Molecular dynamics simulations","volume":"40","year":"1999","journal-title":"Polymer"},{"key":"2026040806382967500_c37","doi-asserted-by":"publisher","first-page":"4118","DOI":"10.1021\/jp004071w","article-title":"Perfluoroalkanes: Conformational analysis and liquid-state properties from ab\u00a0initio and Monte Carlo calculations","volume":"105","year":"2001","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2026040806382967500_c38","doi-asserted-by":"publisher","first-page":"75","DOI":"10.1039\/b406069e","article-title":"Molecular dynamics modeling of polymer crystallization; from simple polymers to helical ones","volume":"128","year":"2005","journal-title":"Faraday Discuss."},{"key":"2026040806382967500_c39","doi-asserted-by":"publisher","first-page":"41898","DOI":"10.1038\/srep41898","article-title":"Thermal conductance of Teflon and polyethylene: Insight from an atomistic, single-molecule level","volume":"7","year":"2017","journal-title":"Sci. Rep."},{"key":"2026040806382967500_c40","doi-asserted-by":"publisher","first-page":"294","DOI":"10.1016\/j.memsci.2014.07.033","article-title":"Modelling sorption and diffusion of NF3 and CF4 in Teflon AF perfluoropolymer membranes","volume":"470","year":"2014","journal-title":"J.\u00a0Membr. Sci."},{"key":"2026040806382967500_c41","doi-asserted-by":"publisher","first-page":"146401","DOI":"10.1103\/physrevlett.98.146401","article-title":"Generalized neural-network representation of high-dimensional potential-energy surfaces","volume":"98","year":"2007","journal-title":"Phys. Rev. Lett."},{"key":"2026040806382967500_c42","doi-asserted-by":"publisher","first-page":"1032","DOI":"10.1002\/qua.24890","article-title":"Constructing high-dimensional neural network potentials: A tutorial review","volume":"115","year":"2015","journal-title":"Int. J. Quantum Chem."},{"key":"2026040806382967500_c43","doi-asserted-by":"publisher","first-page":"109880","DOI":"10.1016\/j.commatsci.2020.109880","article-title":"Machine learning approach to automated analysis of atomic configuration of molecular dynamics simulation","volume":"184","year":"2020","journal-title":"Comput. Mater. Sci."},{"key":"2026040806382967500_c44","doi-asserted-by":"publisher","first-page":"111137","DOI":"10.1016\/j.commatsci.2021.111137","article-title":"Structure and lattice thermal conductivity of grain boundaries in silicon by using machine learning potential and molecular dynamics","volume":"204","year":"2022","journal-title":"Comput. Mater. Sci."},{"key":"2026040806382967500_c45","doi-asserted-by":"publisher","first-page":"1956","DOI":"10.1039\/d3mh00125c","article-title":"Atomistic modeling of the mechanical properties: The rise of machine learning interatomic potentials","volume":"10","year":"2023","journal-title":"Mater. Horiz."},{"key":"2026040806382967500_c46","doi-asserted-by":"publisher","first-page":"2155","DOI":"10.1021\/acs.jpcb.2c00212","article-title":"Atomistic simulations for reactions and vibrational spectroscopy in the era of machine learning\u2013Quo Vadis?","volume":"126","year":"2022","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"2026040806382967500_c47","doi-asserted-by":"publisher","first-page":"6000","DOI":"10.1021\/acs.jpclett.1c01140","article-title":"First-principles-based machine-learning molecular dynamics for crystalline polymers with van der Waals interactions","volume":"12","year":"2021","journal-title":"J.\u00a0Phys. Chem. Lett."},{"key":"2026040806382967500_c48","doi-asserted-by":"publisher","first-page":"8368","DOI":"10.1073\/pnas.1602375113","article-title":"How van der Waals interactions determine the unique properties of water","volume":"113","year":"2016","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"key":"2026040806382967500_c49","doi-asserted-by":"publisher","first-page":"2417","DOI":"10.1021\/acs.jpca.2c06778","article-title":"Machine learning interatomic potentials and long-range physics","volume":"127","year":"2023","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2026040806382967500_c50","doi-asserted-by":"publisher","first-page":"7356","DOI":"10.1021\/jp401225b","article-title":"A density-functional theory-based neural network potential for water clusters including van der Waals corrections","volume":"117","year":"2013","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2026040806382967500_c51","doi-asserted-by":"publisher","first-page":"5461","DOI":"10.1038\/s41467-020-19168-z","article-title":"A general-purpose machine-learning force field for bulk and nanostructured phosphorus","volume":"11","year":"2020","journal-title":"Nat. Commun."},{"key":"2026040806382967500_c52","doi-asserted-by":"publisher","first-page":"195419","DOI":"10.1103\/physrevb.100.195419","article-title":"Hybrid neural network potential for multilayer graphene","volume":"100","year":"2019","journal-title":"Phys. Rev. B"},{"key":"2026040806382967500_c53","doi-asserted-by":"publisher","first-page":"718","DOI":"10.1039\/d2dd00150k","article-title":"A neural network potential with rigorous treatment of long-range dispersion","volume":"2","year":"2023","journal-title":"Digital Discovery"},{"key":"2026040806382967500_c54","doi-asserted-by":"publisher","first-page":"3865","DOI":"10.1103\/physrevlett.77.3865","article-title":"Generalized gradient approximation made simple","volume":"77","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"2026040806382967500_c55","doi-asserted-by":"publisher","first-page":"1396","DOI":"10.1103\/physrevlett.78.1396","article-title":"Generalized gradient approximation made simple [Phys. Rev. Lett. 77, 3865 (1996)]","volume":"78","year":"1997","journal-title":"Phys. Rev. Lett."},{"key":"2026040806382967500_c56","doi-asserted-by":"publisher","first-page":"154104","DOI":"10.1063\/1.3382344","article-title":"A consistent and accurate ab\u00a0initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu","volume":"132","year":"2010","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026040806382967500_c57","doi-asserted-by":"publisher","first-page":"8208","DOI":"10.1021\/acs.jpclett.0c02405","article-title":"Accurate and numerically efficient r2SCAN meta-generalized gradient approximation","volume":"11","year":"2020","journal-title":"J.\u00a0Phys. Chem. Lett."},{"key":"2026040806382967500_c58","doi-asserted-by":"publisher","first-page":"9248","DOI":"10.1021\/acs.jpclett.0c03077","article-title":"Correction to \u2018accurate and numerically efficient r2SCAN meta-generalized gradient approximation","volume":"11","year":"2020","journal-title":"J.\u00a0Phys. Chem. Lett."},{"key":"2026040806382967500_c59","doi-asserted-by":"publisher","first-page":"041108","DOI":"10.1103\/physrevb.87.041108","article-title":"Nonlocal van der Waals density functional made simple and efficient","volume":"87","year":"2013","journal-title":"Phys. Rev. B"},{"key":"2026040806382967500_c60","doi-asserted-by":"publisher","first-page":"7396","DOI":"10.1021\/jp9711050","article-title":"Electronegativity: Chemical hardness I","volume":"101","year":"1997","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2026040806382967500_c61","doi-asserted-by":"publisher","first-page":"395502","DOI":"10.1088\/0953-8984\/21\/39\/395502","article-title":"QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials","volume":"21","year":"2009","journal-title":"J.\u00a0Phys.: Condens. Matter"},{"key":"2026040806382967500_c62","doi-asserted-by":"publisher","first-page":"465901","DOI":"10.1088\/1361-648x\/aa8f79","article-title":"Advanced capabilities for materials modelling with Quantum ESPRESSO","volume":"29","year":"2017","journal-title":"J.\u00a0Phys.: Condens. Matter"},{"key":"2026040806382967500_c63","doi-asserted-by":"publisher","first-page":"085117","DOI":"10.1103\/physrevb.88.085117","article-title":"Optimized norm-conserving Vanderbilt pseudopotentials","volume":"88","year":"2013","journal-title":"Phys. Rev. B"},{"key":"2026040806382967500_c64","doi-asserted-by":"publisher","first-page":"36","DOI":"10.1016\/j.cpc.2015.05.011","article-title":"Optimization algorithm for the generation of ONCV pseudopotentials","volume":"196","year":"2015","journal-title":"Comput. Phys. Commun."},{"key":"2026040806382967500_c65","doi-asserted-by":"publisher","first-page":"224105","DOI":"10.1063\/1.4984939","article-title":"Plane-wave pseudopotential implementation and performance of SCAN meta-GGA exchange-correlation functional for extended systems","volume":"146","year":"2017","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026040806382967500_c66","doi-asserted-by":"publisher","first-page":"075422","DOI":"10.1103\/physrevb.106.075422","article-title":"Workhorse minimally empirical dispersion-corrected density functional with tests for weakly bound systems: r2SCAN+rVV 10","volume":"106","year":"2022","journal-title":"Phys. Rev. B"},{"key":"2026040806382967500_c67","doi-asserted-by":"publisher","first-page":"102","DOI":"10.1021\/acsmaterialsau.2c00059","article-title":"Testing the r2SCAN density functional for the thermodynamic stability of solids with and without a van der Waals correction","volume":"3","year":"2023","journal-title":"ACS Mater. Au"},{"key":"2026040806382967500_c68","doi-asserted-by":"publisher","first-page":"7320","DOI":"10.1021\/j100358a012","article-title":"Acceleration of convergence for lattice sums","volume":"93","year":"1989","journal-title":"J.\u00a0Phys. Chem."},{"key":"2026040806382967500_c69","doi-asserted-by":"publisher","first-page":"144711","DOI":"10.1063\/1.2770730","article-title":"Application of Ewald summations to long-range dispersion forces","volume":"127","year":"2007","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026040806382967500_c70","doi-asserted-by":"publisher","first-page":"174104","DOI":"10.1063\/1.4965818","article-title":"A soft damping function for dispersion corrections with less overfitting","volume":"145","year":"2016","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026040806382967500_c71","doi-asserted-by":"publisher","first-page":"1200","DOI":"10.1080\/00268976.2018.1535143","article-title":"2018 Table of static dipole polarizabilities of the neutral elements in the periodic table","volume":"117","year":"2019","journal-title":"Mol. Phys."},{"key":"2026040806382967500_c72","doi-asserted-by":"publisher","first-page":"9488","DOI":"10.1021\/acs.jpclett.1c02461","article-title":"Fine-structure constant connects electronic polarizability and geometric van-der-Waals radius of atoms","volume":"12","year":"2021","journal-title":"J.\u00a0Phys. Chem. Lett."},{"key":"2026040806382967500_c73","doi-asserted-by":"publisher","first-page":"16","DOI":"10.3847\/1538-4365\/aa86ab","article-title":"Critically evaluated spectral data for neutral carbon (C I)","volume":"233","year":"2017","journal-title":"Astrophys. J., Suppl. Ser."},{"key":"2026040806382967500_c74","first-page":"229","article-title":"The arc spectrum of fluorine","volume":"1","year":"1949","journal-title":"Ark. Fys."},{"key":"2026040806382967500_c75","doi-asserted-by":"publisher","first-page":"54","DOI":"10.1038\/s41524-020-0323-8","article-title":"Efficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxide","volume":"6","year":"2020","journal-title":"npj Comput. Mater."},{"key":"2026040806382967500_c76","volume-title":"Computer Simulation Using Particles","year":"2021"},{"key":"2026040806382967500_c77","doi-asserted-by":"publisher","first-page":"084308","DOI":"10.1063\/1.3627151","article-title":"Ab initio virial equation of state for argon using a new nonadditive three-body potential","volume":"135","year":"2011","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026040806382967500_c78","doi-asserted-by":"publisher","first-page":"123","DOI":"10.1186\/s13321-023-00780-2","article-title":"A workflow for deriving chemical entities from crystallographic data and its application to the crystallography open database","volume":"15","year":"2023","journal-title":"J.\u00a0Cheminf."},{"key":"2026040806382967500_c79","doi-asserted-by":"publisher","first-page":"25","DOI":"10.1186\/s13321-023-00692-1","article-title":"Graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions","volume":"15","year":"2023","journal-title":"J.\u00a0Cheminf."},{"key":"2026040806382967500_c80","doi-asserted-by":"publisher","first-page":"661","DOI":"10.1107\/s1600576720016532","article-title":"Validation of the crystallography open database using the crystallographic information framework","volume":"54","year":"2021","journal-title":"J.\u00a0Appl. Crystallogr."},{"key":"2026040806382967500_c81","doi-asserted-by":"publisher","first-page":"23","DOI":"10.1186\/s13321-018-0279-6","article-title":"Using SMILES strings for the description of chemical connectivity in the crystallography open database","volume":"10","year":"2018","journal-title":"J.\u00a0Cheminf."},{"key":"2026040806382967500_c82","doi-asserted-by":"publisher","first-page":"292","DOI":"10.1107\/s1600576715022396","article-title":"COD::CIF::Parser: An error-correcting CIF parser for the Perl language","volume":"49","year":"2016","journal-title":"J.\u00a0Appl. Crystallogr."},{"key":"2026040806382967500_c83","doi-asserted-by":"publisher","first-page":"85","DOI":"10.1107\/s1600576714025904","article-title":"Computing stoichiometric molecular composition from crystal structures","volume":"48","year":"2015","journal-title":"J.\u00a0Appl. Crystallogr."},{"key":"2026040806382967500_c84","doi-asserted-by":"publisher","first-page":"D420","DOI":"10.1093\/nar\/gkr900","article-title":"Crystallography open database (COD): An open-access collection of crystal structures and platform for world-wide collaboration","volume":"40","year":"2012","journal-title":"Nucleic Acids Res."},{"key":"2026040806382967500_c85","doi-asserted-by":"publisher","first-page":"726","DOI":"10.1107\/S0021889809016690","article-title":"Crystallography open database \u2013 An open-access collection of crystal structures","volume":"42","year":"2009","journal-title":"J.\u00a0Appl. Crystallogr."},{"key":"2026040806382967500_c86","first-page":"247","article-title":"The American Mineralogist crystal structure database","volume":"88","year":"2003","journal-title":"Am. Mineral."},{"key":"2026040806382967500_c87","doi-asserted-by":"publisher","first-page":"241733","DOI":"10.1063\/1.5023802","article-title":"Less is more: Sampling chemical space with active learning","volume":"148","year":"2018","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026040806382967500_c88","doi-asserted-by":"publisher","first-page":"11623","DOI":"10.1021\/j100096a001","article-title":"Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields","volume":"98","year":"1994","journal-title":"J.\u00a0Phys. Chem."},{"key":"2026040806382967500_c89","doi-asserted-by":"publisher","first-page":"1007","DOI":"10.1063\/1.456153","article-title":"Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen","volume":"90","year":"1989","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026040806382967500_c90","doi-asserted-by":"publisher","first-page":"6796","DOI":"10.1063\/1.462569","article-title":"Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions","volume":"96","year":"1992","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026040806382967500_c91","volume-title":"Gaussian 16, Revision A.03","year":"2016"},{"key":"2026040806382967500_c92","doi-asserted-by":"publisher","first-page":"9070","DOI":"10.1021\/acs.jpclett.4c01845","article-title":"Understanding strain and failure of a knot in polyethylene using molecular dynamics with machine-learned potentials","volume":"15","year":"2024","journal-title":"J.\u00a0Phys. Chem. Lett."},{"key":"2026040806382967500_c93","article-title":"Adaptive methods for nonconvex optimization","volume-title":"Advances in Neural Information Processing Systems","year":"2018"},{"key":"2026040806382967500_c94","doi-asserted-by":"publisher","first-page":"134108","DOI":"10.1063\/5.0280032","article-title":"Improved loss functions for machine-learned atomic potentials","volume":"163","year":"2025","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026040806382967500_c95","unstructured":"J. T.\n            Barron\n          , \u201cSquareplus: A softplus-like algebraic rectifier,\u201d arXiv:2112.11687 (2021)."},{"key":"2026040806382967500_c96","unstructured":"P.\n            Ramachandran\n          , B.Zoph, and Q. V.Le, \u201cSearching for activation functions,\u201d arXiv:1710.05941 (2017)."},{"key":"2026040806382967500_c97","doi-asserted-by":"publisher","first-page":"108171","DOI":"10.1016\/j.cpc.2021.108171","article-title":"LAMMPS - A flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales","volume":"271","year":"2022","journal-title":"Comput. Phys. Commun."},{"key":"2026040806382967500_c98","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1006\/jcph.1995.1039","article-title":"Fast parallel algorithms for short-range molecular dynamics","volume":"117","year":"1995","journal-title":"J.\u00a0Comput. Phys."},{"key":"2026040806382967500_c99","doi-asserted-by":"publisher","first-page":"1487","DOI":"10.1016\/0032-3861(81)90317-7","article-title":"Energy calculations of the crystal structure of the low temperature phase (II) of polytetrafluoroethylene","volume":"22","year":"1981","journal-title":"Polymer"},{"key":"2026040806382967500_c100","doi-asserted-by":"publisher","first-page":"511","DOI":"10.1063\/1.447334","article-title":"A unified formulation of the constant temperature molecular dynamics methods","volume":"81","year":"1984","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026040806382967500_c101","doi-asserted-by":"publisher","first-page":"1695","DOI":"10.1103\/physreva.31.1695","article-title":"Canonical dynamics: Equilibrium phase-space distributions","volume":"31","year":"1985","journal-title":"Phys. Rev. A"},{"key":"2026040806382967500_c102","doi-asserted-by":"publisher","first-page":"3469","DOI":"10.1063\/1.464067","article-title":"Comment on molecular dynamics simulations of monolayers of fluorinated amphiphiles","volume":"98","year":"1993","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026040806382967500_c103","doi-asserted-by":"publisher","first-page":"4659","DOI":"10.1016\/s0032-3861(99)00109-3","article-title":"The molecular conformations of polytetrafluoroethylene: Forms II and IV","volume":"40","year":"1999","journal-title":"Polymer"},{"key":"2026040806382967500_c104","doi-asserted-by":"publisher","first-page":"2823","DOI":"10.1063\/1.1671470","article-title":"Raman scattering and band assignments in polytetrafluoroethylene","volume":"50","year":"1969","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026040806382967500_c105","doi-asserted-by":"publisher","first-page":"104902","DOI":"10.1063\/5.0315390","article-title":"Interchain coupling and vibrational mode analysis of polytetrafluoroethylene using machine-learned potentials","volume":"164","year":"2026","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026040806382967500_c106","doi-asserted-by":"publisher","first-page":"1919","DOI":"10.1007\/s10765-008-0512-z","article-title":"Characterization of PTFE using advanced thermal analysis techniques","volume":"31","year":"2010","journal-title":"Int. J. Thermophys."},{"key":"2026040806382967500_c107","volume-title":"Technology of Fluoropolymers","year":"2008"},{"key":"2026040806382967500_c108","doi-asserted-by":"publisher","first-page":"10846","DOI":"10.1073\/pnas.1712499114","article-title":"Ab initio theory and modeling of water","volume":"114","year":"2017","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"key":"2026040806382967500_c109","doi-asserted-by":"publisher","first-page":"e70007","DOI":"10.1002\/wcms.70007","article-title":"Advances and challenges of SCAN and r2SCAN density functionals in transition-metal compounds","volume":"15","year":"2025","journal-title":"Wiley Interdiscip. Rev.: Comput. Mol. Sci."},{"key":"2026040806382967500_c110","doi-asserted-by":"publisher","first-page":"11","DOI":"10.1038\/s42005-018-0009-4","article-title":"An accurate first-principles treatment of doping-dependent electronic structure of high-temperature cuprate superconductors","volume":"1","year":"2018","journal-title":"Commun. Phys."},{"key":"2026040806382967500_c111","doi-asserted-by":"publisher","first-page":"3445","DOI":"10.3390\/ijms25063445","article-title":"Review of recent computational research on the adsorption of PFASs with a variety of substrates","volume":"25","year":"2024","journal-title":"Int. J. Mol. Sci."},{"key":"2026040806382967500_c112","doi-asserted-by":"publisher","first-page":"10632","DOI":"10.1039\/d4nr04995k","article-title":"PFAS self-assembly and adsorption dynamics on graphene: Molecular insights into chemical and environmental influences","volume":"17","year":"2025","journal-title":"Nanoscale"}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0318718\/20968705\/144906_1_5.0318718.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0318718\/20968705\/144906_1_5.0318718.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,4,8]],"date-time":"2026-04-08T10:38:34Z","timestamp":1775644714000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/164\/14\/144906\/3386456\/Understanding-twist-disorder-of"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,4,8]]},"references-count":112,"journal-issue":{"issue":"14","published-print":{"date-parts":[[2026,4,14]]}},"URL":"https:\/\/doi.org\/10.1063\/5.0318718","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"value":"0021-9606","type":"print"},{"value":"1089-7690","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2026,4,14]]},"published":{"date-parts":[[2026,4,8]]},"article-number":"144906"}}