TY - JOUR
T1 - Dissipative particle dynamics (DPD) study of crude oil-water emulsions in the presence of a functionalized co-polymer
AU - Alvarez, Fernando
AU - Flores, E. A.
AU - Castro, L. V.
AU - Hernández, J. G.
AU - López, A.
AU - Vázquez, F.
PY - 2011/2/17
Y1 - 2011/2/17
N2 - This work presents a theoretical study of the effects of different molecular weights of a triblock co-polymer ethylene oxide/propylene oxide/ethylene oxide, bifunctionalized with ethalamine, on the coalescence of water drops imbibed in a crude oil environment. The polymer/crude oil/water (PCW) time evolution of the emulsion was simulated using the framework of the dissipative particle dynamics (DPD) technique. The bead-bead interactions of the molecular components were calculated using the correlation between the solubility parameter, Xij, of the Flory-Huggins theory and the conservative force parameter, aij. The solubility parameter was obtained from atomic molecular models of prototype molecules of saturates, aromatics, resins, asphaltenes, and the triblock co-polymer, through the blend methodology. The dynamic evolution of coarse-grain mesomolecules was carried out in cells of 20×20×20 DPD unit length with periodic boundary conditions. The composition of the emulsion was chosen to be similar to a Mexican heavy crude oil: asphaltenes, 11.9%; resins, 11.8%; aromatics, 42.7%; saturates, 29.6%; polymer, 4%; and two water drops of 3 DPD length units in radius. Finally, a drastic change in the coalescence of water molecules is observed for a short co-polymer length with respect to long co-polymer lengths.
AB - This work presents a theoretical study of the effects of different molecular weights of a triblock co-polymer ethylene oxide/propylene oxide/ethylene oxide, bifunctionalized with ethalamine, on the coalescence of water drops imbibed in a crude oil environment. The polymer/crude oil/water (PCW) time evolution of the emulsion was simulated using the framework of the dissipative particle dynamics (DPD) technique. The bead-bead interactions of the molecular components were calculated using the correlation between the solubility parameter, Xij, of the Flory-Huggins theory and the conservative force parameter, aij. The solubility parameter was obtained from atomic molecular models of prototype molecules of saturates, aromatics, resins, asphaltenes, and the triblock co-polymer, through the blend methodology. The dynamic evolution of coarse-grain mesomolecules was carried out in cells of 20×20×20 DPD unit length with periodic boundary conditions. The composition of the emulsion was chosen to be similar to a Mexican heavy crude oil: asphaltenes, 11.9%; resins, 11.8%; aromatics, 42.7%; saturates, 29.6%; polymer, 4%; and two water drops of 3 DPD length units in radius. Finally, a drastic change in the coalescence of water molecules is observed for a short co-polymer length with respect to long co-polymer lengths.
UR - http://www.scopus.com/inward/record.url?scp=79951860186&partnerID=8YFLogxK
U2 - 10.1021/ef1012038
DO - 10.1021/ef1012038
M3 - Artículo
AN - SCOPUS:79951860186
SN - 0887-0624
VL - 25
SP - 562
EP - 567
JO - Energy and Fuels
JF - Energy and Fuels
IS - 2
ER -