{"paper":{"title":"Uncertainty Quantification in Non-Equilibrium Molecular Dynamics Simulations of Thermal Transport","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.mtrl-sci"],"primary_cat":"physics.comp-ph","authors_text":"Ali Yousefzadi Nobakht, Manav Vohra, Sankaran Mahadevan, Seungha Shin","submitted_at":"2018-04-30T22:25:53Z","abstract_excerpt":"Bulk thermal conductivity estimates based on predictions from non-equilibrium molecular dynamics (NEMD) using the so-called direct method are known to be severely under-predicted since finite simulation length-scales are unable to mimic bulk transport. Moreover, subjecting the system to a temperature gradient by means of thermostatting tends to impact phonon transport adversely. Additionally, NEMD predictions are tightly coupled with the choice of the inter-atomic potential and the underlying values associated with its parameters. In the case of silicon (Si), nominal estimates of the Stillinge"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1805.00118","kind":"arxiv","version":2},"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"}