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Benchmark free energies and entropies for saturated and compressed water

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Caroline Desgranges, Jerome Delhommelle

Soft Condensed Matter · Submitted 17 Aug 2021

abstract compiled · 2026-09-23 · no language-model review

The authors' main claim For compressed water, the comparison of the simulation results to the experimental data establishes that the TIP4P/Ew model performs best among the 7 models considered here, and captures the experimental trends for the dependence of entropy and molar Gibbs free energy on pressure.

how it is stated · asserted 1.00 read the record →

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arXiv ID2108.07837 (version 1)
Pith IDCISY4K7I, Pith's permanent record of this paper and its review
CitationCaroline Desgranges, Jerome Delhommelle. "Benchmark free energies and entropies for saturated and compressed water." arXiv:2108.07837 (2021). https://pith.science/paper/CISY4K7I
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The compiled record

The paper's own sentences, arranged. Each label is drawn from a closed vocabulary; the number beside it is the probability the classifier gave that label. Numbers in the tables are the authors', checked by code. No sentence in this record was written by a model.

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Compiled by classifier-1.13.0 via TypeSafe API, question bank abstract-p1-20260923, 2026-09-23: 1 request, 4,509 input tokens.

What the abstract itself states, as probabilities: claims first 0.03 · states limitation 0.09 · human participants 0.01 · controlled comparison 0.18 · randomized assignment 0.01 · states quantitative result 0.21 · compares with prior results 0.76 · mentions code or data availability 0.03.

The abstract, sentence by sentence

arXiv listing abstract v1. Results and the main claim are underlined; .

We use molecular simulation to compute the thermodynamic properties of 7 rigid models for water (SPC/E, TIP3P, TIP4P, TIP4P/2005, TIP4P/Ew, TIP5P, OPC) over a wide range of temperature and pressure. Carrying out Expanded Wang-Landau simulations, we obtain a high accuracy estimate for the grand-canonical partition function which, in turn, provides access to all properties, including the free energy and entropy, both at the vapor-liquid coexistence and for compressed water. The results at coexistence highlight the close connection between the behavior of the statistical functions and the thermodynamic properties. They show that the subgroup (SPC/E,TIP4P/2005,TIP4P/Ew) provides the most accurate account of the vapor-liquid equilibrium properties. For compressed water, the comparison of the simulation results to the experimental data establishes that the TIP4P/Ew model performs best among the 7 models considered here, and captures the experimental trends for the dependence of entropy and molar Gibbs free energy on pressure.

background contribution method result interpretation main claim

What the classifier reports for each sentence. The number is the probability it gave the label.
#sentencerolethe authors' own workstates the main conclusionstrength
s0 We use molecular simulation to compute the thermodynamic properties of 7 rigid models for water (SPC/E, TIP3P, TIP4P, TIP4P/2005, TIP4P/Ew, TIP5P, OPC) over a wide range of temperature and pressure. contribution 0.65 0.95 0.03 asserted 0.99
s1 Carrying out Expanded Wang-Landau simulations, we obtain a high accuracy estimate for the grand-canonical partition function which, in turn, provides access to all properties, including the free energy and entropy, both at the vapor-liquid coexistence and for compressed water. method 0.96 0.97 0.09 asserted 1.00
s2 The results at coexistence highlight the close connection between the behavior of the statistical functions and the thermodynamic properties. interpretation 0.84 0.77 0.05 asserted 0.96
s3 They show that the subgroup (SPC/E,TIP4P/2005,TIP4P/Ew) provides the most accurate account of the vapor-liquid equilibrium properties. result 0.97 0.93 0.20 asserted 1.00
s4 For compressed water, the comparison of the simulation results to the experimental data establishes that the TIP4P/Ew model performs best among the 7 models considered here, and captures the experimental trends for the dependence of entropy and molar Gibbs free energy on pressure. result 0.99 0.94 0.49 asserted 1.00

What kind of paper the classifier reports this is: simulation study 0.89 · evidence from simulation or computation 1.00.

What was examined, and what was not

sources read
  • arXiv listing abstract v1
not examined
  • full text
  • figures and tables
  • references and citing sentences
  • relations to other papers
levels run
  • P abstract
not run
  • S sections
  • T body sentences
  • C citations
  • R cross-paper relations

Every quoted sentence on this record is the authors'. Every label is from Pith's closed vocabulary, with the probability shown beside it. Every number in the measurements table is the authors', checked by code. Record as JSON

The paper
Original abstract

We use molecular simulation to compute the thermodynamic properties of 7 rigid models for water (SPC/E, TIP3P, TIP4P, TIP4P/2005, TIP4P/Ew, TIP5P, OPC) over a wide range of temperature and pressure. Carrying out Expanded Wang-Landau simulations, we obtain a high accuracy estimate for the grand-canonical partition function which, in turn, provides access to all properties, including the free energy and entropy, both at the vapor-liquid coexistence and for compressed water. The results at coexistence highlight the close connection between the behavior of the statistical functions and the thermodynamic properties. They show that the subgroup (SPC/E,TIP4P/2005,TIP4P/Ew) provides the most accurate account of the vapor-liquid equilibrium properties. For compressed water, the comparison of the simulation results to the experimental data establishes that the TIP4P/Ew model performs best among the 7 models considered here, and captures the experimental trends for the dependence of entropy and molar Gibbs free energy on pressure.

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