Pulling simulation predicts mixing free energy for binary mixtures

Autor:	Wezi D. Mkandawire, Scott T. Milner
Rok vydání:	2022
Předmět:	General Chemistry Condensed Matter Physics
Zdroj:	Soft matter. 18(41)
ISSN:	1744-6848
Popis:	By applying attractive or repulsive harmonic potentials to every molecule in a mixture, and observing the resulting concentration profile, the chemical potential versus mole fraction can be determined.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1614c63f5efcc8499cf1cfb980ba58e8 https://pubmed.ncbi.nlm.nih.gov/36222173 Zobrazit plný text záznamu