{"paper":{"title":"On Stress-Strain Responses and Young's Moduli of Single Alkane Molecules, A Molecular Mechanics Study Using the Modified Embedded-Atom Method","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Mark A. Tschopp, Mark F. Horstemeyer, Michael I. Baskes, Sasan Nouranian, Steven R. Gwaltney","submitted_at":"2016-05-06T11:31:27Z","abstract_excerpt":"In this work, molecular mechanics simulations were performed using a modified embedded-atom method (MEAM) potential to generate the stress-strain responses of a series of n-alkane molecules from ethane (C$_2$H$_6$) to undecane (n-C$_{11}$H$_{24}$) in tensile deformation up to the point of bond rupture. The results are further generalized to a single polyethylene (PE) chain. Force, true Cauchy stress, true virial stress, and Young's moduli were calculated as a function of true strain for all of the molecules. In calculating the stress of a single molecule, three methods (designated in this work"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1605.01896","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}