Effect of Molecular Structure and Hydration on the Uptake of Gas-Phase Sulfuric Acid by Charged Clusters/Ultrafine Particles

Figures & data

TABLE 1 Dipole moment and total bonding energy (TBE) of gas-phase sulfuric acid and sulfuric acid hydrates from Al Natsheh et al. (2003)

Structure ID	Dip. M. (D)	TBE (Kcal/mol)
Sulfuric acid
S-a	2.8170	−860.78
S-b	2.7130	−860.78
S-c	3.6430	−859.7
Dihydrate
S2W-a	2.4231	−1543.90
S2W-b	3.2570	−1543.25
S2W-c	3.3019	−1543.11
S2W-d	3.3459	−1543.02
S2W-e	3.6836	−1540.23
S2W-f	2.9876	−1542.17
S2W-g	6.3034	−1541.57
S2W-h	3.7701	−1541.03
S2W-i	3.148	−1540.73
S2W-j	3.684	−1540.23
S2W-k	3.396	−1534.09
S2W-l	4.745	−1533.39
S2W-m	2.514	−1532.76
Monohydrate
SW-a	2.1468	−1202.46
SW-b	2.3929	−1202.49
SW-c	3.4105	−1200.59
Trihydrate
S3W-a	3.8379	−1884.10
S3W-b	4.3997	−1883.43
S3W-c	3.7036	−1882.37
S3W-d	4.8627	−1881.50
S3W-e	3.4839	−1881.29
S3W-f	5.0326	−1880.42
S3W-g	4.7860	−1880.37
S3W-h	3.6682	−1879.24
S3W-i	3.0242	−1878.95
S3W-j	6.4686	−1878.47

FIG. 1 The upper and lower limits of the ratio between the uptake coefficients calculated using the maximum and minimum values of the dipole moments from Table 1 (EF _upper , EF _lower ) and those (EF _ref ) calculated using the reference measured value of the dipole moment of sulfuric acid (2.73 D; Kuczkowski et al. 1981) for (a) free sulfuric acid molecules, (b) monohydrates, (c) dihydrates, and (d) trihydrates.

FIG. 2 The comparison of the uptake coefficients calculated using Equation (2) with and without enhancement factors (EF) as a function of the particle diameter for (a) free sulfuric acid molecules, (b) monohydrates, (c) dihydrates, and (d) trihydrates at the ambient gas temperature of 300 K using the same input data set as that for Figure 1.

Al Natsheh , A. , Nadykto , A. B. , Mikkelsen , K. V. , Yu , F. and Ruuskanen , J. 2003 . Dipole Moments of Sulfuric Acid and Sulfuric Acid Hydrates in Gas Phase: A DFT Investigation . Phys. Chem. Chem. Phys. , Submitted

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