Supplemental Materials for
A molecular dynamics study of the effect of thermal boundary conductance
on thermal transport of ideal crystal of n-alkanes with different number of
carbon atoms
Rouzbeh Rastgarkafshgarkolaei, Yi Zeng and J. M. Khodadadi
The variations of the potential energy change during melting-solidification cycle for C24H50,
C26H54 and C30H62 are shown in Figures 1, 2 and 3, respectively. Temperature profiles in
response to the imposed heat flux for liquid phases of C24H50, C26H54 and C30H62 are shown
in Figures 4, 5 and 6, respectively. Temperature profiles for the case of perfect crystals
with ten (10) replications in response to the imposed heat flux for C24H50, C26H54 and
C30H62 are shown in Figures 7, 8 and 9, respectively. Integration of the power autocorrelation function (PACF) vs. time of simulation for C24H50, C26H54 and C30H62 are
shown in Figures 10, 11 and 12, respectively, for five (5) different sets with the red curves
being the average of the respective sets. Tail segments of the curves are fitted to
exponential functions which has information about the thermal boundary conductance.
Similar materials for C20H42 were discussed in the manuscript.
1
Figure S1: Potential energy change during melting-solidification cycle for C24H50.
2
Figure S2: Potential energy change during melting-solidification cycle for C26H54.
3
Figure S3: Potential energy change during melting-solidification cycle for C30H62.
4
Figure S4 Temperature profile in response to the imposed heat flux for liquid phases of C24H50.
5
Figure S5 Temperature profile in response to the imposed heat flux for liquid phases of C26H54.
6
Figure S6 Temperature profile in response to the imposed heat flux for liquid phases of C30H62.
7
Figure S7. Temperature profile for the case of perfect crystals with ten (10) replications in
response to the imposed heat flux for C24H50.
8
Figure S8. Temperature profile for the case of perfect crystals with ten (10) replications in
response to the imposed heat flux for C26H54.
9
Figure S9. Temperature profile for the case of perfect crystals with ten (10) replications in
response to the imposed heat flux for C30H62.
10
Figure S10: Integration of the power auto-correlation function (PACF) vs. time of simulation for
C24H50 shown for five (5) different sets with the red curve being the average of those sets; Tail of
the curve is fitted to an exponential function which has information about the thermal boundary
conductance.
11
Figure S11: Integration of the power auto-correlation function (PACF) vs. time of simulation for
C26H54 shown for five (5) different sets with the red curve being the average of those sets; Tail of
the curve is fitted to an exponential function which has information about the thermal boundary
conductance.
12
Figure S12: Integration of the power auto-correlation function (PACF) vs. time of simulation for
C30H62 shown for five (5) different sets with the red curve being the average of those sets; Tail of
the curve is fitted to an exponential function which has information about the thermal boundary
conductance.
13