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Twist solitons are important topological defects in the crystalline and rotator phases of normal alkanes and polyethylene (PE). They facilitate molecular motion along the stem axis in crystalline lamellae, as well as molecular rotation in rotator phases RI and RII. Here, we determine the conformation, formation energy, mobility, and fluctuation free energy of twist solitons in n-alkanes and PE by a combination of techniques, including all-atom simulations and analytical/numerical calculations.doi:10.1039/c1sm05326d fatcat:b6xmoyrelzbdlob5qwnlfuuabi