Molecular dynamics simulation glass transition

Molecular dynamics simulations have also been used to interpret phase behavior of DNA as a function of temperature. From a series of simulations on a fully solvated DNA hex-amer duplex at temperatures ranging from 20 to 340 K, a glass transition was observed at 220-230 K in the dynamics of the DNA, as reflected in the RMS positional fluctuations of all the DNA atoms [88]. The effect was correlated with the number of hydrogen bonds between DNA and solvent, which had its maximum at the glass transition. Similar transitions have also been found in proteins. 

K. Binder, J. Baschnagel, C. Bennemann, and W. Paul, Monte Carlo and molecular dynamics simulation of the glass transition of polymers, J. Phys. Condens. Matt. 11, A47-A55 (1999). 

R. J. Roe, D. Rigby, FI. Furuya, and H. Takeuchi, Comput. Polym. Sci., 2, 32 (1992). Glass Transition and Local Chain Motion in Bulk Amorphous Polymers Studied by Molecular Dynamics Simulations. 

Fig. 22 Steady state incoherent intermediate scattering functions (z) measured in the vorticity direction as functions of accumulated strain jf for various shear rates y data from molecular dynamics simulations of a supercooled binary Lenard-Jones mixture below the glass transition ate taken from [91]. These collapse onto a yield scaling function at long times. The wavevector is q = 3.55/R (at the peak of Sq). The quiescent curve, shifted to agree with that at the highest y, shows ageing dynamics at longer times outside the plotted window. The apparent yielding master function from simulation is compared to those calculated in ISHSM for glassy states at or close to the transition (separation parameters s as labeled) and at nearby wave vectors (as labeled). ISHSM curves were chosen to match the plateau value fq, while strain parameters yc = 0.083 at = 0 solid line) and y, = 0.116 at e = 10 dashed line) were used from [45]...

Rigby, D., Roe, R.-J. Molecular dynamics simulation of polymer liquid and glass. I. Glass transition, J. Chem. Phys. 87(12), 7285-7292 (1987)... 

Fan, C.F., Cagin, T., Shi, W., Smith, K.A. Local chain dynamics of a model polycarbonate near glass transition temperature A molecular dynamics simulation, Macromol. Th. Sim. 6, 83-102 (1997)... 

Soldera, A. Comparison between the glass transition temperatures of the two pmma tacticities A molecular dynamics simulation point of view, Macromol. Symp. 133, 21-23 (1998)... 

Paul, W. Molecular dynamics simulations of the glass transition in polymer melts. Polymer 45,3901-3905 (2004)... 

Fig. 14 Glass transition temperatures are plotted against the molecular weight. Filled symbols indicate the results of molecular dynamics simulation, and open symbols indicate the results of the SFM experiment [26]...

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