(600g) Field Biased Molecular Simulation of Polymers in Beyond Equilibrium Conditions
AIChE Annual Meeting
2010
2010 Annual Meeting
Materials Engineering and Sciences Division
Modeling and Simulation of Polymers II
Thursday, November 11, 2010 - 10:40am to 11:00am
Field-biased discontinuous molecular simulation (FB-DMD) can be implemented in understanding statistical mechanics and diffusion theories in beyond equilibrium region where there is no rigorous theory available [1]. We demonstrate a simple example of how to tackle the entanglement problem in polymer melts using FB-DMD method. Also, the relation between friction and entropy generation would be discussed. Another problem that could be handled through this approach is the diffusion of solvents through polymers [2-7].
[1] Öttinger, H. C., Beyond Equilibrium Thermodynamics 1st ed.; John Wilcy & Sons: New Jersey, 2005.
[2] Shapiro, A. A.; Stenby, E., Multicomponent Adsorption: Principles and Models. In Adsorption: Theory, Modeling, and Analysis 1st ed.; Toth, J., Ed. Marcel Dekker New York, 2002; pp 375-443. [3] Monsalvo, M. A.; Shapiro, A. A., Modeling adsorption of liquid mixtures on porous materials. J Colloid Interface Sci 2009, 333, (1), 310-6. [4] Monsalvo, M. A.; Shapiro, A. A., Modeling adsorption of liquid mixtures on porous materials. Journal of Colloid and Interface Science 2009, 333, (1), 310-316. [5] Monsalvo, M. A.; Shapiro, A. A., Study of high-pressure adsorption from supercritical fluids by the potential theory. Fluid Phase Equilibria 2009, 283, (1-2), 56-64. [6] Monsalvo, M. A.; Shapiro, A. A., Modeling adsorption of binary and ternary mixtures on microporous media. Fluid Phase Equilibria 2007, 254, (1-2), 91-100. [7] Monsalvo, M. A.; Shapiro, A. A., Prediction of adsorption from liquid mixtures in microporous media by the potential theory. Fluid Phase Equilibria 2007, 261, (1-2), 292-299.