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Here, we performed molecular dynamics simulations of lithium and sodium bis(fluorosulfonyl)imide and fluoroborate salts (Li[FSA], Na[FSA], and LiBF4) dissolved in sulfolane and 3-methylsulfolane, over a temperature range of 350\u2013450\u00a0K and solvent mole fractions between 0.5 and 0.91. Structural analyses show that heterogeneities in these mixtures reach a maximum near solvent mole fraction of 0.67 (corresponding to a solvent-to-salt ratio of 2:1), where the proportions of solvent and anion oxygen atoms in the cation coordination shell become comparable. At this composition, the mixtures exhibit extensive cation\u2013anion and cation\u2013sulfone aggregates, and the prepeak in the total x-ray structure factor (indicative of nanosegregation) reaches maximum intensity. Dynamical properties, characterized by time-correlation functions between cations and anions and between cations and solvent molecules, display non-exponential relaxation behavior. The stretching exponent shows an inflection at the same composition identified in the structural analyses. These combined structural and dynamical signatures identified a critical composition window separating vehicular and hopping transport mechanisms in sulfolane and 3-methylsulfolane. The observed crossover provides a microscopic framework for understanding concentration-dependent conductivity in sulfone-based electrolytes and offers a design guideline for tuning ion mobility through the control of the solvent-to-salt ratio.<\/jats:p>","DOI":"10.1063\/5.0300005","type":"journal-article","created":{"date-parts":[[2025,11,19]],"date-time":"2025-11-19T13:38:36Z","timestamp":1763559516000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":0,"title":["Effects of solvation structure, aggregation, and dynamic heterogeneity in highly concentrated electrolytes"],"prefix":"10.1063","volume":"163","author":[{"given":"Catarina I.","family":"Sousa da Silva","sequence":"first","affiliation":[{"name":"Centro de Qu\u00edmica Estrutural, Institute of Molecular Sciences, Instituto Superior T\u00e9cnico, Universidade de Lisboa , Av. Rovisco Pais, 1049-001 Lisboa,","place":["Portugal"]}]},{"given":"Jos\u00e9 Nuno","family":"Canongia Lopes","sequence":"additional","affiliation":[{"name":"Centro de Qu\u00edmica Estrutural, Institute of Molecular Sciences, Instituto Superior T\u00e9cnico, Universidade de Lisboa , Av. Rovisco Pais, 1049-001 Lisboa,","place":["Portugal"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2454-1795","authenticated-orcid":false,"given":"Karina","family":"Shimizu","sequence":"additional","affiliation":[{"name":"Centro de Qu\u00edmica Estrutural, Institute of Molecular Sciences, Instituto Superior T\u00e9cnico, Universidade de Lisboa , Av. Rovisco Pais, 1049-001 Lisboa,","place":["Portugal"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6119-9602","authenticated-orcid":false,"given":"Adilson","family":"Alves de Freitas","sequence":"additional","affiliation":[{"name":"Centro de Qu\u00edmica Estrutural, Institute of Molecular Sciences, Instituto Superior T\u00e9cnico, Universidade de Lisboa , Av. 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