Driven simulations of the dynamic heat capacity

JR Brown and JD Mccoy and DB Adolf, JOURNAL OF CHEMICAL PHYSICS, 131, 104507 (2009).

DOI: 10.1063/1.3231605

The dynamic heat capacity is calculated from molecular dynamics simulations of a model glass former of simple bead-spring chains. The temperature is directly modulated and the energy tracked. The frequency- dependent heat capacity is found as the complex response function. There is agreement both with molecular dynamics simulations of related glass formers and with an energy-landscape-based, two state model. In particular, at high packing fraction, a low frequency loss peak is seen to split from the main, high frequency peak. This low frequency peak describes the configurational contribution to the heat capacity associated with the glass transition. Although the current application is in the linear response regime, this methodology paves the way for studies of nonlinear response that parallel experiment. (C) 2009 American Institute of Physics. doi: 10.1063/1.3231605

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