{"paper":{"title":"Generalizing The Mean Spherical Approximation as a Multiscale, Nonlinear Boundary Condition at the Solute--Solvent Interface","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.chem-ph","q-bio.BM"],"primary_cat":"math.NA","authors_text":"Amirhossein Molavi Tabrizi, Jaydeep P. Bardhan, Matthew G. Knepley","submitted_at":"2016-07-14T19:33:56Z","abstract_excerpt":"In this paper we extend the familiar continuum electrostatic model with a perturbation to the usual macroscopic boundary condition. The perturbation is based on the mean spherical approximation (MSA), to derive a multiscale hydration-shell boundary condition (HSBC). We show that the HSBC/MSA model reproduces MSA predictions for Born ions in a variety of polar solvents, including both protic and aprotic solvents. Importantly, the HSBC/MSA model predicts not only solvation free energies accurately but also solvation entropies, which standard continuum electrostatic models fail to predict. The HS"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1607.04257","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"}