{"paper":{"title":"Molecular Dynamics Simulations of NMR Relaxation and Diffusion of Bulk Hydrocarbons and Water","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.soft","physics.bio-ph"],"primary_cat":"physics.chem-ph","authors_text":"D. Asthagiri, G. J. Hirasaki, P. M. Singer, W. G. Chapman","submitted_at":"2016-12-29T20:23:28Z","abstract_excerpt":"Molecular dynamics (MD) simulations are used to investigate $^1$H nuclear magnetic resonance (NMR) relaxation and diffusion of bulk $n$-C$_5$H$_{12}$ to $n$-C$_{17}$H$_{36}$ hydrocarbons and bulk water. The MD simulations of the $^1$H NMR relaxation times $T_{1,2}$ in the fast motion regime where $T_1 = T_2$ agree with measured (de-oxygenated) $T_2$ data at ambient conditions, without any adjustable parameters in the interpretation of the simulation data. Likewise, the translational diffusion $D_T$ coefficients calculated using simulation configurations are well-correlated with measured diffus"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1612.09278","kind":"arxiv","version":3},"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"}