Supplementary Material Temperature echoes revisited: a tool to probe the vibrational behavior of dendrimers
Pedro M. R. Paulo
Centro de Química Estrutural - Complexo I, Instituto Superior Técnico, Av. Rovisco Pais, 1049-001
Lisboa, Portugal
C(t) , K(t)
1.0
0.8
0.6
K(t)
C(t)
A
0.4
0.2
0.0
1.0
0.8
C(t)
0.6
G0.5
G1.5
G2.5
G3.5
G4.5
B
0.4
0.2
0.0
0.00
0.04
0.08
0.12
0.16
t (ps)
FIG. S1 (A) Representation of functions C(t) and K(t) obtained from simulations of dendrimer
generation G2.5 – at short times, the simulated systems behave almost harmonically and
K (t ) = C (t ) , but with increasing time anharmonic contributions build up and this identity no longer
holds. (B) Comparison of the temperature autocorrelation function C(t) obtained for the several
generations simulated – again, the C(t) curves are very similar at short times, but then they diverge
due to slight differences in the density of states or anharmonic interactions with dendrimer
generation.
100
100
G1.5
echo depth (K)
echo depth (K)
G0.5
10
1
10
1
0.0
0.5
1.0
1.5
0.0
0.5
τ (ps)
1.0
τ (ps)
100
100
G3.5
echo depth (K)
G2.5
echo depth (K)
1.5
10
1
10
1
0.0
0.5
1.0
1.5
0.0
0.5
τ (ps)
1.0
1.5
τ (ps)
100
echo depth (K)
G4.5
10
1
0.0
0.5
1.0
1.5
τ (ps)
FIG. S2 Decay of the echo depth at long time delays between quenches from simulations of
dendrimer generations G0.5 to G4.5 (the error bars represent the standard deviation from six
simulation runs).