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Journal of Chemical Physics / Volume 131 / Issue 10 / ARTICLES / Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation

J. Chem. Phys. 131, 104507 (2009); http://dx.doi.org/10.1063/1.3231605 (5 pages)

Driven simulations of the dynamic heat capacity

Jonathan R. Brown1, John D. McCoy1, and Douglas B. Adolf2

1Department of Materials and Metallurgical Engineering, New Mexico Institute of Mining and Technology, Socorro, New Mexico 87801, USA
2Sandia National Laboratories, Albuquerque, New Mexico 87185, USA

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(Received 22 July 2009; accepted 26 August 2009; published online 11 September 2009)

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.

© 2009 American Institute of Physics

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KEYWORDS and PACS

Keywords

glass transition, molecular dynamics method, specific heat, vitrification

PACS

  • 65.60.+a

    Thermal properties of amorphous solids and glasses: heat capacity, thermal expansion, etc.

  • 61.43.-j

    Disordered solids

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3231605

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
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    T. C. Dotson, J. V. Heffernan, J. Budzien, K. T. Dotson, F. Avila, D. T. Limmer, D. T. McCoy, J. D. McCoy, and D. B. Adolf, J. Chem. Phys. 128, 184905 (2008)JCPSA6000128000018184905000001.

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