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Theory and Modeling of Polymer Crystallization

When polymers are crystallized from solutions or melts, thin lamellae form with thickness orders of magnitude smaller than extended chain dimensions. Molecular origins of the spontaneous selection of finite thickness are being pursued using a combination of Langevin dynamics simulations and exactly solvable statistical mechanics models. Other related issues being investigated are growth kinetics, effect of externally imposed flow fields on the onset of shish-kebab morphology, role of liquid-crystalline phases in polymer crystallization, and the origin of gigantic chirality in crystals of achiral molecules.

	Spontaneous formation of smectic pearls and their coarsening into lamellae, during the primordial stage of crystallization from solutions. click on the image to see animation
	Finite thickness is the equilibrium state (PRL cover of Paul). click on the image to enlarge the figure
	Formation of 'shish'kebab' morphology. click on the image to see animation

Recent Publications

"Monte Carlo simulations of single crystals from polymer solutions", J.N. Zhang, M. Muthukumar, J. Chem. Phys. 126, 234904 (2007).
"Continuum theory of polymer crystallization", A. Kundagrami, M. Muthukumar, J. Chem. Phys. 126, 144901 (2007).
"Shifting Paradigms in Polymer Crystallization", M. Muthukumar, Lect. Notes Phys. 714, 1-18 (2007). PDF file (1.2 MB)
"Langevin dynamics simulations of early stage shish-kebab crystallization of polymers in extensional flow", I. Dukovski and M. Muthukumar, J. Chem. Phys., 118, 6648-6655 (2003).
"Molecular modeling of nucleation in polymers", M. Muthukumar, Phil. Trans. Roy. Soc. A, 361, 539-556 (2003).
"Molecular mechanisms of polymer crystallization from solution", P. Welch and M. Muthukumar,Phys. Rev. Lett., 87, 218302-1-218302-4 (2001).
"Modeling polymer crystallization from solutions", M. Muthukumar and P. Welch, Polymer, 41, 8833-8837 (2000).
"Commentary on theories of polymer crystallization", M. Muthukumar, Eur.Phys.J E3, 199-202 (2000).
"Langevin dynamics simulations of early-stage polymer nucleation and crystallization", C. Liu and M. Muthukumar, J. Chem. Phys. 109, 2536 (1998).