ArticleScientific reports2022
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.
Article in Scientific reports, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
13 citing papers in PubMed.
- Nuclear Quantum Effects on the Equation of State of Water: Insights from the Potential Energy Landscape Formalism.Journal of chemical theory and computation · 2026Article
- Energy landscape statistics and thermodynamics of a machine-learned model of water.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- Direct observation of liquid-liquid phase coexistence in deeply supercooled water using an accurate polarizable multipole model.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- Understanding Isotope Substitution Effects in Water Using the Potential Energy Landscape Formalism for Quantum Liquids.Journal of chemical theory and computation · 2025Article
- Isotope-Substitution Effects on the Thermodynamic, Dynamic, and Structural Properties of Water: HThe journal of physical chemistry. B · 2025Article
- Nuclear quantum effects on glassy water under pressure: Vitrification and pressure-induced transformations.The Journal of chemical physics · 2024Article
- Potential energy landscape formalism for quantum molecular liquids.Communications chemistry · 2024Article
- Liquid-liquid transition and ice crystallization in a machine-learned coarse-grained water model.Proceedings of the National Academy of Sciences of the United States of America · 2024Article
- Potential energy landscape of a flexible water model: Equation of state, configurational entropy, and Adam-Gibbs relationship.The Journal of chemical physics · 2024Article
- A continuum of amorphous ices between low-density and high-density amorphous ice.Communications chemistry · 2024Article
- The Importance of Nuclear Quantum Effects on the Thermodynamic and Structural Properties of Low-Density Amorphous Ice: A Comparison with Hexagonal Ice.The journal of physical chemistry. B · 2023Article
- Correlated Fluctuations of Structural Indicators Close to the Liquid-Liquid Transition in Supercooled Water.The journal of physical chemistry. B · 2023Article
- Nuclear quantum effects on the dynamics and glass behavior of a monatomic liquid with two liquid states.The Journal of chemical physics · 2022Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
3 authors.
Funding
Abstract
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 [Formula: see text], and self-diffusion coefficients D(T) of H[Formula: see text]O and D[Formula: see text]O are in excellent agreement with available experimental data; the isobaric heat capacity [Formula: see text] obtained from PIMD and MD simulations agree qualitatively well with the experiments. Some of these thermodynamic properties exhibit anomalous maxima upon isobaric cooling, consistent with recent experiments and with the possibility that H[Formula: see text]O and D[Formula: see text]O exhibit a liquid-liquid critical point (LLCP) at low temperatures and positive pressures. The data from PIMD/MD for H[Formula: see text]O and D[Formula: see text]O can be fitted remarkably well using the Two-State-Equation-of-State (TSEOS). Using the TSEOS, we estimate that the LLCP for q-TIP4P/F H[Formula: see text]O, from PIMD simulations, is located at [Formula: see text] MPa, [Formula: see text] K, and [Formula: see text] g/cm[Formula: see text]. Isotope substitution effects are important; the LLCP location in q-TIP4P/F D[Formula: see text]O is estimated to be [Formula: see text] MPa, [Formula: see text] K, and [Formula: see text] g/cm[Formula: see text]. Interestingly, for the water model studied, differences in the LLCP location from PIMD and MD simulations suggest that nuclear quantum effects (i.e., atoms delocalization) play an important role in the thermodynamics of water around the LLCP (from the MD simulations of q-TIP4P/F water, [Formula: see text] MPa, [Formula: see text] K, and [Formula: see text] g/cm[Formula: see text]). Overall, our results strongly support the LLPT scenario to explain water anomalous behavior, independently of the fundamental differences between classical MD and PIMD techniques. The reported values of [Formula: see text] for D[Formula: see text]O and, particularly, H[Formula: see text]O suggest that improved water models are needed for the study of supercooled water.
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.