English

The uncertainty of glass transition temperature in molecular dynamics simulations and numerical algorithm for its unique determination

Chemical Physics 2020-11-25 v2 Statistical Mechanics

Abstract

When the cooling rate vv is smaller than a certain material-dependent threshold, the glass transition temperature TgT_g becomes to a certain degree the "material parameter" being nearly independent on the cooling rate. The common method to determine TgT_g is to extrapolate viscosity ν\nu of the liquid state at temperatures not far above the freezing conditions to lower temperatures where liquid freezes and viscosity is hardly measurable. It is generally accepted that the glass transition occurs when viscosity drops by 13n1713\leq n\leq17 orders of magnitude. The accuracy of TgT_g depends on the extrapolation quality. We propose here an algorithm for a unique determining of TgT_g. The idea is to unambiguously extrapolate ν(T)\nu(T) to low temperatures without relying upon a specific model. It can be done using the numerical analytical continuation of ν(T)\nu(T)-function from above TgT_g where it is measurable, to TTgT\gtrsim T_g. For numerical analytical continuation, we use the Pade approximant method.

Keywords

Cite

@article{arxiv.1912.03040,
  title  = {The uncertainty of glass transition temperature in molecular dynamics simulations and numerical algorithm for its unique determination},
  author = {N. M. Chtchelkatchev and R. E. Ryltsev and V. Ankudinov and V. N. Ryzhov and M. Apel and P. K. Galenko},
  journal= {arXiv preprint arXiv:1912.03040},
  year   = {2020}
}

Comments

5 pages, 5 figures