Configurational Entropy in Ice Nanosystems: Tools for Structure Generation and Screening.

摘要: Recently, a number of experimental and theoretical studies low-temperature ice water in nanoscale systems have emerged. Any study trying to model such will encounter the proton-disorder problem, i.e., there exist many configurations differing by water-molecule rotations for fixed oxygen atom structure. An extensive search within allowed space should always be perfomed ensure reasonable low-energy isomer address effect proton-configurational entropy that may affect observables. In present work, an efficient general-purpose program finite, semiperiodic, periodic hydrogen-bonded molecules is presented, which can used searching enumerating ensemble. Benchmarking tests are performed nanotubes finite slabs. Finally, applied experimentally appropriate nanosystems. A boron nitride film supported nanodot studied detail. Using systematic generation its ensemble, we find ∼1 eV lower total energy than one previously studied. The features considerable dipole moment implies nanodots inherently ferroelectric parallel surface. We conclude demonstrating how so-called hydrogen-bond connectivity parameters screen isomers.