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. Author manuscript; available in PMC: 2012 Apr 7.
Published in final edited form as: Phys Chem Chem Phys. 2011 Feb 25;13(13):6176–6183. doi: 10.1039/c0cp02799e

Fig. 1.

Fig. 1

Fig. 1

(A) Work done along the forward (red) and reverse (green) pulling paths. For forward paths, the work value, , is what is done to the system when the center of WA→B(z), is what is done to the system when the center of mass of methane is pulled from zA = −14.6Å to z . For reverse paths, the work value, WB→A(z), is what is done to the system when the center of mass of methane is pulled from ZB = 15.4Å to z . The pulling speed is 0.05Å / ps . The pulling is clearly irreversible because WA→B(zB)+WB→A(zA) ≠ 0. (B) The interval (−15Å,15Å) is divided into 30 equal sub-intervals of 1Å each. Over each sub-interval, five forward and five reverse pulling paths are sampled. Work measurements are done along the forward paths (red) and along the reverse paths (green) in each sub-interval.