Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: First-principles study on the specific heat of glass at glass transition
  with a case study on glycerol   The standard method to determine the transition temperature (Tg) of glass
transition is the jump in the specific heat. Despite this importance, standard
theory for this jump is lacking. The difficulties encompass from lack of proper
treatments of specific heat of liquids, hysteresis, to the timescale issue. The
first part of this paper provides a non-empirical method to calculate specific
heat of glass. The method consists of molecular dynamics (MD) simulations based
on density-functional theory (DFT) and thermodynamics methods. The total-energy
approach based on DFT enables us to calculate specific heat, irrespective of
solids or liquids. A serious problem for glass-transition states is involvement
of complicated energy dissipation processes, which is resolved by adiabatic MD
simulations. The problems of hysteresis and the timescale issue are alleviated
by restricting the scope of calculations to equilibrium states only. The second
part of this paper describes an application of the theory to the specific-heat
jump (Delta Cp) of glycerol in order to show the validity of the methods.
Despite severe limitations due to the small size of supercells, a reasonable
value for the specific-heat jump is obtained. By decomposing Delta Cp into
contributions of the structural energy, phonon, and thermal expansion parts, we
have a sound interpretation for the Delta Cp: the major contribution to Delta
Cp comes from the change in the structural energy. From this, a neat energy
diagram about the glass transition is obtained. An outcome of this study is
verification of the empirical relationship between the fragility and
specific-heat jump. These two energies are scaled by the ratio k=Tg/ Delta T,
where Delta T is the width of the transition, through which the two quantities
are interrelated. This is useful for organizing various relationships that are
found empirically.

3
The categories of this paper are: physics
35
The categories of this paper are: mtrl-th
13
The categories of this paper are: quant-ph
29
The categories of this paper are: funct-an
16
The categories of this paper are: stat
26
The categories of this paper are: bayes-an
5
The categories of this paper are: gr-qc
0
The categories of this paper are: hep-ph
9
The categories of this paper are: nlin
24
The categories of this paper are: dg-ga
36
The categories of this paper are: cmp-lg
37
The categories of this paper are: supr-con
33
The categories of this paper are: plasm-ph
34
The categories of this paper are: chem-ph
17
The categories of this paper are: q-fin
25
The categories of this paper are: patt-sol