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Sorption of Trichloroethylene in Humic Acid Studied by Experimental Investigations and Molecular Dynamics Simulations

Department of Soil and Environmental Sciences, Center of Nanoscience and Technology, National Chung Hsing Univ., 250, Kuo-Kuang Rd., Taichung 402, Taiwan, R.O.C

View larger version (11K): [in this window] [in a new window]   Fig. 1. Experimental results (squares) and model best fit (solid lines) of trichloroethylene sorption and desorption in soil humic acid disks: (a) Disk A at 15°C, (b) Disk B and (c) Disk C at 25°C, and (d) Disk D at 35°C.

View larger version (15K): [in this window] [in a new window]   Fig. 2. Plots of (top) lognormal distribution coefficient (lnKd) vs. the inverse absolute temperature (1/T) for trichloroethylene sorption, and (bottom) lognormal sorption diffusion coefficient (lnDs) and lognormal desorption diffusion coefficient (lnDd) vs. 1/T for trichloroethylene sorption and desorption in soil humic acid at temperatures ranging from 15 to 35°C.

View larger version (10K): [in this window] [in a new window]   Fig. 3. Effect of simulation time on the diffusivity of trichloroethylene in humic acid.

View larger version (11K): [in this window] [in a new window]   Fig. 4. Mean-square displacement of a penetrating trichloroethylene molecule from its origin in the humic acid model as a function of the simulation time t.

View larger version (8K): [in this window] [in a new window]   Fig. 5. Lognormal diffusion coefficient (lnD) vs. the inverse absolute temperature (1/T) for trichloroethylene sorption in the humic acid model. Temperature ranged from 300 to 350 K.