Potential Model Development Using Quantum Chemical Information

Nov 22, 2010 - expectation, and the relevant statement in the discussion. (appearing in section 5 of the original paper, two lines below. Figure 7) ne...
0 downloads 0 Views 77KB Size
21892

J. Phys. Chem. C 2010, 114, 21892

2009, Volume 113C ´ va Csa´nyi, Tama´s Kristo´f, and Gyo¨rgy Lendvay*: Potential E Model Development Using Quantum Chemical Information for Molecular Simulation of Adsorption Equilibria of WaterMethanol (Ethanol) Mixtures in Zeolite NaA-4 Page 12225. In Figure 7, the solid curves are incorrect due

to a mistake in handling the x-axis for model C, which caused a shift in the plotted points. The corrected figure appears below. The correction makes the behavior of model C agree with our expectation, and the relevant statement in the discussion (appearing in section 5 of the original paper, two lines below Figure 7) needs to be corrected to: “In agreement with our expectation, the performance of model C lies between those of the other two models; namely, at low pressures the amount of adsorbed water and methanol is approximately equal, but at high pressures the selectivity of water to alcohols becomes exceedingly large.” 10.1021/jp110469y Published on Web 11/22/2010