Computational freezing of pentadecane
• The freezing of pentadecane is modelled with classical molecular dynamics. • The process is tracked in bulk and at a surfactant-stabilized interface with water. • The persistence of pentadecane rotator phase is verified and contrasted to hexadecane. • Three easily computable parameters are identified as sensitive phase descriptors. • An efficient procedure for simulation of SAXS spectra from MD data is formulated.
Authors
- Diana Cholakova (ORCID: https://orcid.org/0000-0001-6654-6418)
- Stoyan Iliev
- Sonya Tsibranska-Gyoreva
- Slavka Tcholakova
- Nikolai Denkov
- Anela Ivanova
Institutions
- Sofia University "St. Kliment Ohridski" (BG)
Publication Details
- Journal
- Computational Materials Science
- Published
- 2026-05-22
- DOI
- https://doi.org/10.1016/j.commatsci.2026.114750
- Primary Topic
- Spectroscopy and Quantum Chemical Studies
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- European Commission
- Ministry of Education and Science
- Centro Svizzero di Calcolo Scientifico