Towards a more accurate reference interaction site model integral equation theory for molecular liquids (CROSBI ID 180169)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Kežić, Bernarda ; Perera, Aurélien
engleski
Towards a more accurate reference interaction site model integral equation theory for molecular liquids
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.
reference interaction site model ; liquids ; pair and direct correlation functions
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Podaci o izdanju
135
2011.
234104
11
objavljeno
0021-9606
1089-7690
10.1063/1.3666006