Abstract:

The dataset shows the quantitative information regarding the oil surface area, oil aggregate shape, and oil aggregate size distribution resulting from different types of hydrophobically modified chitosan dispersants. This data supports the paper "Simulation Study of Hydrophobically Modified Chitosan as an Oil Dispersant Additive" J. Phys. Chem. B, 2015, 119 (23), pp 6979-6990. DOI: 10.1021/acs.jpcb.5b01092.

Suggested Citation:

Steven W. Benner, Vijay T. John, Carol K. Hall. 2015. Dataset for "Simulation Study of Hydrophobically Modified Chitosan as an Oil Dispersant Additive". Distributed by: GRIIDC, Harte Research Institute, Texas A&M University–Corpus Christi. doi:10.7266/N7R20ZB0

Publications:

Benner, S. W., John, V. T., & Hall, C. K. (2015). Simulation Study of Hydrophobically Modified Chitosan as an Oil Dispersant Additive. J. Phys. Chem. B, 119(23), 6979–6990. doi:10.1021/acs.jpcb.5b01092

Purpose:

The objective of our work was to understand how the architecture of hydrophobically modified chitosan controls its ability to be an effective oil dispersant. We show that hydrophobic modification increases chitosan efficacy as an oil dispersant, and that long hydrophobic modifications are more effective than short modifications.

Data Parameters and Units:

Figure 3 data contains solvent accessible surface area (SASA) data from 5 and 15 sphere modification chain HMCs at modification densities of 0%, 4%, 12%, and 20%, in addition to a reference system of oil only. These simulations contain 3 to 5 replicates. Columns: time (million collisions); Three to five replicates SASA (Angstroms^2), Average SASA (Angstroms^2), Standard Deviation. Figure 4 data shows the percent increase in oil SASA using 0%, 4%, 12%, and 20% modified HMCs compared to a system with oil only (no HMCs) at different packing fractions of HMCs (phi = 0.2, 0.35, and 0.5). This data is averaged over 5 simulation replicates. Columns: Replicate number; Difference between SASA of HMC and oil only systems for 0%, 4%, 12%, and 20% modified HMCs (Angstroms^2) Figure 5 data shows the oil aggregate size distributions of systems containing 5 sphere (5a) or 15 sphere (5b) modification chains with a modification density of 20%. Column s: time (billion collisions); number of aggregates containing 5-50 chains; standard deviation; number of aggregates containing 51-200 chains; standard deviation; number of aggregates containing more than 200 chains; standard deviation. Figure 6 data shows the effect of different HMC packing fractions using HMCs with 5 or 15 sphere modification chains. Figure 6a has an HMC packing fraction of 0.5, 6b has an HMC packing fraction of 0.35, and 6c has a packing fraction of 0.20. Columns: modification chain length (number of spheres); number of aggregates containing 5-50 chains; standard deviation; number of aggregates containing 51-300 chains; standard deviation; number of aggregates containing more than 300 chains; standard deviation. Table 2 data calculates the asphericity (unitless) of the oil aggregates for systems of HMCs with 5 or 15 sphere modification chains with a modification density of 4%, 12%, and 20%. Columns: number of spheres in oil aggregate; number of chains in oil aggregate; oil aggregate radius of gyration (Angstroms); asphericity; anisotropy; natural log of radius of gyration; natural log of the number of beads in the oil aggregate. Figure 8 data calculates the number of HMC modification spheres interacting with oil spheres for HMCs with 5 or 15 sphere modification chains and a modification density of 20%. Columns: time (million collisions); percent of modification spheres interacting with oil spheres, standard deviation. Figure 10 data calculates the oil aggregate size distributions for systems that contain 4% modified HMCs with 15 sphere modification chains (10a) or 12% modified HMCs with 5 sphere modification chains (10b). Columns: time (billion collisions); number of aggregates containing 5-50 chains; standard deviation; number of aggregates containing 51-200 chains; standard deviation; number of aggregates containing more than 200 chains; standard deviation.

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