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Supplementary Material

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posted on 2024-09-09, 04:06 authored by Bhavesh Moorjani, Jhumpa Adhikari, Samik Hait
All the relevant Figures and Tables for the analyses discussed in the main text are provided in supplementary material. Figures S1-A and S3-A show the total energy vs. time plots for simulations beginning with the Lw-H(2×2×2)-V phases at 100 and 400 bar respectively. For the systems with Lw-H(2×2×2) phases initial configurations at 100 and 400 bar, the total energy vs. time plots are illustrated in Figures S2-A and S4-A, respectively. Figure S5-A presents the total energy vs. time plots for one microsecond runs. Figure S6-A shows the total energy vs. time plots of the systems with an initial Lw-H(2×2×2) phases configuration for TIP4P/2005 water and TraPPE-EH methane forcefields. All relevant simulation snapshots for T3 determination are shown in Figures S1-B to S6-B. Simulation snapshots for run-2 are presented in Figure S7. Figures S8 to S10 demonstrate the layer-by-layer hydrate dissociation. The fraction of solid vs. scaled Z co-ordinates plots for run-2 in each case are shown in Figure S11. Figures S12 and S13 illustrate the methane gas evolution analysis for run-2. Cluster size distribution for each case in run-2 is presented in Figure S14. Figures S15 to S17 show the two nanobubble mergers and Figures S18 and S19 illustrate the formation of cylindrical nanobubble. The average F_4φ value of water molecules in the hydration shell can be found in Figure S20. The time required to attain equilibrium is reported in Table S1. Mean and standard deviation data from interface analysis are reported in Table S2.

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