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Julian Tirado‐Rives

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#data science Nov 2026

Compressibility of Water and Organic Liquids from Monte Carlo Simulations: Support for the Lennard-Jones 12–6 Potential

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 formul...

William L. Jorgensen, Laura L. Thomas, Julian Tirado‐Rives · 0 citations

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