Pregled bibliografske jedinice broj: 561577
Towards a more accurate reference interaction site model integral equation theory for molecular liquids
Towards a more accurate reference interaction site model integral equation theory for molecular liquids // The Journal of chemical physics, 135 (2011), 234104, 11 doi:10.1063/1.3666006 (međunarodna recenzija, članak, znanstveni)
CROSBI ID: 561577 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Towards a more accurate reference interaction
site model integral equation theory for
molecular liquids
Autori
Kežić, Bernarda ; Perera, Aurélien
Izvornik
The Journal of chemical physics (0021-9606) 135
(2011);
234104, 11
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
reference interaction site model ; liquids ; pair and direct correlation functions
Sažetak
A systematic approach for increasing the accuracy of the reference interaction site model (RISM) theory is introduced that uses input from simulation results to produce very accurate site-site pair correlation functions for single component molecular liquids. The methodology allows the computation of the “RISM bridge function.” Realistic molecular liquids such as water, alcohols, amides, and others are investigated, and the merits and limitations of the method for each of these liquids are examined in relation to the known deficiencies of the RISM theory.
Izvorni jezik
Engleski
Znanstvena područja
Fizika
POVEZANOST RADA
Projekti:
MZOS-177-1770508-0480 - Struktura, međudjelovanja i prijenos u vodenim otopinama s primjenama (Sokolić, Franjo, MZOS ) ( CroRIS)
Ustanove:
Prirodoslovno-matematički fakultet, Split
Profili:
Bernarda Lovrinčević
(autor)
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
- MEDLINE
