Pregled bibliografske jedinice broj: 1148234
Structure and dynamics of liquid linear and cyclic alkanes: a molecular dynamics study
Structure and dynamics of liquid linear and cyclic alkanes: a molecular dynamics study // Fluid phase equilibria, 550 (2021), 113237, 9 doi:10.1016/j.fluid.2021.113237 (međunarodna recenzija, članak, znanstveni)
CROSBI ID: 1148234 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Structure and dynamics of liquid linear and cyclic alkanes: a molecular dynamics study
Autori
Koljanin, Ivan ; Požar, Martina ; Lovrinčević, Bernarda
Izvornik
Fluid phase equilibria (0378-3812) 550
(2021);
113237, 9
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
linear-alkanes ; cyclic-alkanes ; thermodynamics ; vibrational-spectra ; rotational-dynamics ; structure
Sažetak
Small linear alkanes, pentane and hexane, and their cyclic counterparts, cyclopentane and cyclohexane, have been examined via molecular dynamics simulations. We assess the thermodynamic, structural and dynamic behavior of said liquids, paying particular attention to dynamic properties such as diffusion coefficients, vibrational spectra, rotational correlation functions and relaxation times. The study gives an insight into the overall behavior of small alkanes, accentuating the nuances imposed by the difference in molecular shape. This is particularly relevant when considering the widespread use of these liquids as solvents.
Izvorni jezik
Engleski
Znanstvena područja
Fizika, Kemija
POVEZANOST RADA
Projekti:
HRZZ-UIP-2017-05-1863 - Dinamika u sustavima u kojima postoji mikro-segregacija (DINAMIS) (Lovrinčević, Bernarda, HRZZ - UIP-2017-05) ( CroRIS)
Ustanove:
Prirodoslovno-matematički fakultet, Split
Citiraj ovu publikaciju:
Časopis indeksira:
- Current Contents Connect (CCC)
- Web of Science Core Collection (WoSCC)
- Science Citation Index Expanded (SCI-EXP)
- SCI-EXP, SSCI i/ili A&HCI
- Scopus
