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Evidence of a liquid–liquid phase transition in H[Formula: see text] O and D[Formula: see text] O from path-integral molecular dynamics simulations

We perform path-integral molecular dynamics (PIMD), ring-polymer MD (RPMD), and classical MD simulations of H[Formula: see text] O and D[Formula: see text] O using the q-TIP4P/F water model over a wide range of temperatures and pressures. The density [Formula: see text] , isothermal compressibility...

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Detalles Bibliográficos
Autores principales:	Eltareb, Ali, Lopez, Gustavo E., Giovambattista, Nicolas
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Nature Publishing Group UK 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8994788/ https://www.ncbi.nlm.nih.gov/pubmed/35397618 http://dx.doi.org/10.1038/s41598-022-09525-x

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