Reviewer 2, Round 2, 2.1 Results on 1-napth...

[ramess101]

The reviewer is still confused. We should politely clarify that Ref 12 does not have any simulation results. Here is what I would say:

"To clarify, Ref 12 does not contain any simulation results for 1-naphthalenyl, 4-phenanthrenyl butane. Only the force field parameters are found in Ref 12. As there were no previous literature results for this compound, we performed GEMC simulations to compare with our ITIC values. The following statements are provided on page 14 and the caption to Figure 12."

@mostafa-razavi We should also copy this sentence after editing it to read "experimental data and/or literature GEMC/GCMC simulation results are not available."

[mostafa-razavi]

It turns out that Ref 12 has GEMC simulation data in their Supplementary Material. I wonder why they didn't plot those data inside the main manuscript. I will add the data to figure 12. I think we should also add Mohammd's GCMC data for the sake of completion. We should mention him in the acknowledgment

[ramess101]

@mostafa-razavi

OK, that is unfortunate that we did not see that initially. Hopefully the data agree :-0

Just make sure to revise the manuscript to accurately represent the literature and additional GCMC results. Probably need to include these in the SI as well.

Yes, Mohammad should certainly be acknowledged.

[mostafa-razavi]

Here is Figure 12 with GEMC results of Ref 12 and Mohammad's GCMC results. ITIC seems to match the GCMC perfectly. Ref 12 GEMC results are way off, but they have very large error bars. Our GEMC is much better. I guess no one will know which of these is more accurate. Should we discuss this in the manuscript or just showing the figure would suffice?

[ramess101]

@mostafa-razavi

This looks good. I would make the GCMC results a line because, in theory, you can solve the histogram reweighting equations at any T. Also, this will make it easier to see the ITIC data point at 900 K (which is the only point that overlaps).

I wouldn't call attention to the discrepancy because we really don't know what the cause might be. I would just simply modify the current statement so that we emphasize that great agreement is achieved between the ITIC values and the GEMC/GCMC values from this study. Specifically, I would change this sentence to read:

"and both GEMC and GCMC results that we obtained using GOMC."

[ramess101]

@mostafa-razavi

Did we decide not to use a line for GCMC? I guess that is OK since we don't use a line for other GCMC studies, it is just kind of hard to see the ITIC data point with all the GCMC squares. Maybe plot 1/2 of the GCMC data such that they don't overlap the ITIC at 900 K?

Some additional concerns:

1) Black circles are for Tsat_est in left panel but correspond to GEMC in middle and right panels. This is confusing because the caption mentions "black circles" for Tsat_est. 2) The caption says "ITIC, GCMC, and GEMC results (green squares)", but the green squares are for the GCMC results. Also, why not mention the symbol shapes for GEMC (after changing to something other than black circles) and ITIC (red circles)? 3) I would clarify in the legend that GCMC is also from this study, i.e., "GCMC (This work)"

[ramess101]

@mostafa-razavi

I think the GCMC GOMC results are not included in SI yet.

[mostafa-razavi]

@ramess101

I prefer to use symbols for GCMC in order not to confuse those readers who might not be familiar with GCMC method. This way they know that GCMC results are simulation results. But I agree with you that there were too many green squares. I now use half of the points and changed the order of data points so that ITIC points are visible. I also fixed the other issues you mentioned.

[mostafa-razavi]

@ramess101

I think the GCMC GOMC results are not included in SI yet.

Added GCMC to SI.