Jump to main content
Jump to site search

Issue 12, 2018
Previous Article Next Article

Nuclear quantum effects on the liquid–liquid phase transition of a water-like monatomic liquid

Author affiliations

Abstract

Polyamorphic substances have the ability to exist in more than one liquid and/or glass states. Examples include water, silicon, and hydrogen. In many of these substances, nuclear quantum effects may become important in the proximity of the liquid–liquid and glass–glass transformation. Here, we study the nuclear quantum effects on a monatomic liquid that exhibits water-like anomalous properties and a liquid–liquid phase transition (LLPT) ending at a liquid–liquid critical point (LLCP). By performing path integral Monte Carlo simulations with different values of the Planck's constant h, we are able to explore how the location of the LLCP/LLPT in the PT plane shifts as the system evolves from classical, h = 0, to quantum, h > 0. We find that, as the quantum nature of the liquid (as quantified by h) increases, and the atoms in the liquid become more delocalized, the LLCP pressure increases, the LLCP temperature decreases, and the LLCP volume remains constant. In addition, the crystallization temperature decreases with increasing h. For large values of h, the LLCP is not accessible due to rapid crystallization. The structure of the liquids studied at different values of h are also investigated.

Graphical abstract: Nuclear quantum effects on the liquid–liquid phase transition of a water-like monatomic liquid

Back to tab navigation

Supplementary files

Publication details

The article was received on 20 Dec 2017, accepted on 01 Mar 2018 and first published on 01 Mar 2018


Article type: Paper
DOI: 10.1039/C7CP08505B
Citation: Phys. Chem. Chem. Phys., 2018,20, 8210-8217
  •   Request permissions

    Nuclear quantum effects on the liquid–liquid phase transition of a water-like monatomic liquid

    B. Nguyen, G. E. Lopez and N. Giovambattista, Phys. Chem. Chem. Phys., 2018, 20, 8210
    DOI: 10.1039/C7CP08505B

Search articles by author

Spotlight

Advertisements