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Application of molecular simulation to calculate miscibility of a model asphaltene molecule

✍ Scribed by Luis Vicente; César Soto; Horacio Pacheco-Sánchez; Jesús Hernández-Trujillo; José Manuel Martinez-Magadán

Book ID
108132063
Publisher
Elsevier Science
Year
2006
Tongue
English
Weight
145 KB
Volume
239
Category
Article
ISSN
0378-3812

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## Abstract Interaction energy of the 4‐__n__‐pentyloxy‐4′‐cyanobiphenyl (5OCB) dimer is computed at MP2 level, for many geometrical arrangements using the Fragmentation Reconstruction Method (FRM). DFT calculations are performed for a number of geometries of the monomer. The resulting database is