The Journal of Physical Chemistry B· 2026Q1
Compressibility of Water and Organic Liquids from Monte Carlo Simulations: Support for the Lennard-Jones 12–6 Potential
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- 2026year
Short summary
Monte Carlo simulations accurately predict liquid densities within 1% of experimental values across a wide pressure range (-250 to 10,000 atm), supporting the Lennard-Jones 12-6 potential for interatomic interactions.
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Key points
- Monte Carlo simulations with OPLS and TIPnP force fields predicted liquid densities with ~1% average error vs. experiment.
- The fluctuation formula for compressibility from statistical mechanics accurately reflects simulation results.
- Isothermal compressibilities for TIP3P, TIP4P, and TIP5P water models are reported as 53, 50, and 58 ± 1 (10⁻⁶ atm⁻¹), respectively, versus the experimental 45.8.
- Results support the Lennard-Jones 12-6 potential's validity for interatomic interactions, matching experimental densities up to 40% compression.
AI-generated from the title and abstract; the full text is not read.
Abstract
Abstract Densities of organic liquids and water have been computed at pressures from −250 atm to 10,000 atm using Monte Carlo (MC) simulations in the NPT ensemble with the OPLS and TIPnP force fields. Comparisons with experimental data show average discrepancies of ca. 1%. It is demonstrated that the fluctuation formula for compressibility from statistical mechanics yields results in close accord with the slope of the density versus pressure results from the present long MC simulations. Definitive results for the isothermal compressibility of the TIP3P, TIP4P, and TIP5P water models at 25 °C are reported as 53, 50, and 58 ± 1 in units of 10–6 atm–1, respectively, while the experimental value is 45.8. A straightforward, versatile procedure is provided for computing a fundamental property of fluids with applications for fuel science, hydraulic systems, acoustics, and force-field evaluation. The results also support the validity of the use of the Lennard-Jones 12–6 potential for describing interatomic nonbonded interactions by reproducing experimental density data through the full fluid range up to ca. 40% compressions.
The authors' abstract, as published at the source. The Journal of Physical Chemistry B, 2026 · DOI ↗
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Field: Physical and Theoretical Chemistry
Physical and Theoretical ChemistryChemistry