Field Biased Molecular Simulation of Polymers in Beyond Equilibrium Conditions

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.