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bobvan
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2Â¥2023-10-24 10:20:32
paul_guo
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È˼Ҳ»ÊǸøÄãÄ£°åÁËÂ𣿠¡°The numerical data from Figures 2, 3, 4, 6¨C8, and 10 are tabulated in the Supplementary Material. Numerical data for the FTIR spectra from Figure 5 and the extensive simulation data in Figure 9 are available as a .zip file in the Supplementary Material. This .zip file also includes a compilation of input files from the molecular simulations that are described in Figures 9 and 10. These input files include complete information on the force fields and other simulation settings that were used in our LAMMPS calculations.¡± ¡°Error bars (where shown) in Figures 2, 4, and 7 show the spread of data observed in triplicate measurements, where independent samples were tested for each measurement. Experimental data shown without error bars are from individual experimental measurements. Error bars in the molecular simulation data in Figure 10 indicate one standard deviation in the data when each simulation was subdivided into 10 equal segments after equilibration and analyzed independently.¡± ¡°Prior to generating data for the new set of chemically functionalized solvents that is the main topic of this paper, we performed experiments with the unfunctionalized solvent that enabled direct comparison with previous data from La Belle et al.45 and Xiao et al.46 A comparison between our measurements and these previous data, which shows there is good consistency with and between these prior measurements, is discussed in section S4 of the Supplementary Material.¡± ÕâÈý¸öÊÇÉùÃ÷Ä£°å°¡¡£¡£¡£ |
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