Computational freezing of pentadecane

Computational Materials Science 2026 Open access

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Authors: Sonya Tsibranska-Gyoreva, Stoyan Iliev, Diana Cholakova, Anela Ivanova, Slavka Tcholakova, Nikolai Denkov
DOI: 10.1016/j.commatsci.2026.114750
Cited by: 1
References: 34

Abstract

• 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.

Fields of Study & Subjects

Spectroscopy and Quantum Chemical Studies Block Copolymer Self-Assembly Phase Equilibria and Thermodynamics

Publication details

Journal / source
Computational Materials Science
Publisher
Elsevier BV
Volume
271
Pages
114750–114750
Publication date
22 May 2026
Language
EN