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Towards a more accurate reference interaction site model integral equation theory for molecular liquids


Kežić, Bernarda; Perera, Aurélien
Towards a more accurate reference interaction site model integral equation theory for molecular liquids // The Journal of chemical physics, 135 (2011), 234104-1 doi:10.1063/1.3666006 (međunarodna recenzija, članak, znanstveni)


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); 234104-1

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


Projekt / tema
177-1770508-0480 - Struktura, međudjelovanja i prijenos u vodenim otopinama s primjenama (Franjo Sokolić, )

Ustanove
Prirodoslovno-matematički fakultet, Split

Autor s matičnim brojem:
Bernarda Lovrinčević, (317322)

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


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