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Molecular arrangements of liquids of chain molecules near solid surfaces in the presence of a diluent
Author(s) -
Vacatello Michele
Publication year - 1994
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.1994.040030204
Subject(s) - diluent , methylene , molecule , adsorption , monte carlo method , chemistry , chain (unit) , solid surface , materials science , polymer chemistry , crystallography , chemical physics , organic chemistry , physics , statistics , mathematics , astronomy
The molecular arrangements near solid surfaces and in narrow slits of liquid tridecane, containing 5 wt.‐% of a diluent having the size and the interactions of a methylene group, have been studied by atomistic computer simulations using the Monte Carlo technique. The presence of the diluent does not modify the tendency to form segmental layers near the solid surfaces. However, the diluent is preferentially adsorbed at these surfaces, replacing part of the chain ends. As a result, the ordered structures with nearly two‐dimensional chains found for the pure liquid in analogous conditions are partly destroyed.