RT Journal Article
T1 Monte Carlo simulation of flexible trimers: From square well chains to amphiphilic primitive models
A1 Jiménez Serrato, Guadalupe
A1 Gil-Villegas, Alejandro
A1 Vega, C.
A1 Jiménez Blas, Felipe
AB In this work, we present Monte Carlo computer simulation results of a primitive model of self- assembling system based on a flexible 3-mer chain interacting via square-well interactions. The effect of switching off the attractive interaction in an extreme sphere is analyzed, since the anisotropy in the molecular potential promotes self-organization. Before addressing studies on self-organization it is necessary to know the vapor liquid equilibrium of the system to avoid to confuse self- organization with phase separation. The range of the attractive potential of the model, λ, is kept constant and equal to 1.5σ, where σ is the diameter of a monomer sphere, while the attractive interaction in one of the monomers was gradually turned off until a pure hard body interaction was obtained. We present the vapor-liquid coexistence curves for the different models studied, their critical properties, and the comparison with the SAFT-VR theory prediction [A. Gil-Villegas, A. Galindo, P. J. Whitehead, S. J. Mills, G. Jackson, and A. N. Burgess, J. Chem. Phys. 106, 4168 (1997)]. Evidence of self-assembly for this system is discussed.
PB AIP Publishing
SN 0021-9606
SN 1089-7690 (electrónico)
YR 2013
FD 2013
LK http://hdl.handle.net/10272/17446
UL http://hdl.handle.net/10272/17446
LA eng
NO Jiménez-Serrato, G., Gil-Villegas, A., Vega, C., Blas, F. J.: "Monte Carlo simulation of flexible trimers: From square well chains to amphiphilic primitive models", The Journal of Chemical Physics 139, 114901-1-1/114901-11 (2013), DOI: 10.1063/1.4820530
NO We acknowledge financial support from CONACYT (Programa de Becas Mixtas, México), MEC (Spain) through Grant Nos. FIS2010-16159 and FIS2010-14866, Junta de Andalucía, and Universidad de Huelva.
DS Repositorio Institucional de la Universidad de Huelva
RD 31 may 2026