TY - JOUR
T1 - Molecular simulation of self-assembly in surfactant and protein solutions
AU - Mackie, Allan D.
AU - O'Toole, Eamonn M.
AU - Hammer, Daniel A.
AU - Panagiotopoulos, Athanassios Z.
N1 - Funding Information:
The authors are grateful to Igal Szleifer for many helpful discussions during this work. Financial support for this work was provided by the National Science Foundation, the Department of Energy (Office of Basic Energy Sciences), and the Cornell Biotechnology center.
PY - 1993
Y1 - 1993
N2 - In this work we study phase and structural transitions of simple lattice models for surfactant and protein solutions using Monte Carlo simulations. An extension of the Gibbs ensemble methodology to lattice systems is proposed. This method is used with an oil/water/surfactant model due to Larson to investigate the phase diagram of an asymmetric surfactant. A partial phase diagram is given in the region of low surfactant concentration. We have also studied the structural transitions of a simple lattice model for proteins due to Dill using the Rosenbluth and Rosenbluth chain growth algorithm combined with Boltzmann weighting and multi-link additions. This simple model seems to have limitations. In particular, the unique or almost unique lowest energy states that exist for certain model proteins of moderate length approaching that found in the simplest real proteins cannot be found in feasible simulation times. These problems appear to stem from the lack of sufficient specificity in the interactions.
AB - In this work we study phase and structural transitions of simple lattice models for surfactant and protein solutions using Monte Carlo simulations. An extension of the Gibbs ensemble methodology to lattice systems is proposed. This method is used with an oil/water/surfactant model due to Larson to investigate the phase diagram of an asymmetric surfactant. A partial phase diagram is given in the region of low surfactant concentration. We have also studied the structural transitions of a simple lattice model for proteins due to Dill using the Rosenbluth and Rosenbluth chain growth algorithm combined with Boltzmann weighting and multi-link additions. This simple model seems to have limitations. In particular, the unique or almost unique lowest energy states that exist for certain model proteins of moderate length approaching that found in the simplest real proteins cannot be found in feasible simulation times. These problems appear to stem from the lack of sufficient specificity in the interactions.
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U2 - 10.1016/0378-3812(93)87150-Y
DO - 10.1016/0378-3812(93)87150-Y
M3 - Conference article
AN - SCOPUS:0027542497
SN - 0378-3812
VL - 82
SP - 251
EP - 260
JO - Fluid Phase Equilibria
JF - Fluid Phase Equilibria
IS - pt 1
T2 - Proceedings of the 6th International Conference on Fluid Properties and Phase Equilibria for Chemical Process Design 1992
Y2 - 19 July 1992 through 24 July 1992
ER -