Investigating disordered phases of C2Cl6 using an information theory approach
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10.1016/j.molliq.2022.119708
Inclou dades d'ús des de 2022
Cita com:
hdl:2117/379245
Tipus de documentArticle
Data publicació2022-09-15
Condicions d'accésAccés obert
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Reconeixement-NoComercial-SenseObraDerivada 4.0 Internacional
Abstract
Many materials of interest and processes relevant to life are based in disordered phases. This disorder can be either positional, orientational or both as in the case of liquids. Unfortunately, the study of disordered phases is inherently difficult given the lack of periodicity as in ordered crystals. In this work we use neutron and X-ray diffraction experiments together with molecular dynamics simulations to study the local order and molecular movements in the disordered phases of hexachloroethane both in the liquid phase and in its plastic phase. The latter is a phase in which the molecular centres of mass form a long-range ordered crystalline lattice but molecules can rotate more or less freely. The concurrent use of diffraction experiments (Neutron and X-ray) and molecular dynamics simulations show that liquid structure mimics that of the disordered crystal at short distances. In order to extend the analysis to long distances, we have borrowed magnitudes from information theory that allow us to measure disorder and correlation. We also use the Kullback-Leibler divergence, an indicator of how similar two structures are to study the differences between plastic and liquid phases, as well as the structural difference at varying temperatures. We thus also offer in this work a common framework to characterize the structure of any disordered phase firmly based on probability and information theory. The advantage of our proposed methodology is that it can be used both to characterize the disorder and to perform comparisons of disordered materials with different degrees of freedom such as liquids and disordered crystals.
CitacióHenao, A. [et al.]. Investigating disordered phases of C2Cl6 using an information theory approach. "Journal of molecular liquids", 15 Setembre 2022, vol. 362, núm. 119708, p. 1-10.
ISSN0167-7322
Versió de l'editorhttps://www.sciencedirect.com/science/article/pii/S0167732222012466
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