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Entropy from Correlations in TIP4P Water.

Emanuela Giuffré1, Santi Prestipino1, Franz Saija1

  • 1Università degli Studi di Messina, Dipartimento di Fisica, Contrada Papardo, 98166 Messina, Italy, CNR - Istituto per i Processi Chimico-Fisici, Sede di Messina, Contrada Papardo, Viale Ferdinando Stagno d'Alcontres 37, 98158 Messina, Italy, and Université Pierre et Marie Curie - Paris 06, UMR 7590, IMPMC, F-75015 Paris, France.

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Summary
This summary is machine-generated.

This study computes the pair distribution function for TIP4P water using molecular dynamics. Results for pair entropy are compared with experimental excess entropy of ordinary water.

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Area of Science:

  • Computational physics
  • Chemical physics
  • Statistical mechanics

Background:

  • Understanding the structure and thermodynamics of liquid water is crucial in various scientific disciplines.
  • Accurate modeling of intermolecular interactions is key to predicting water's properties.

Purpose of the Study:

  • To compute the pair distribution function of liquid TIP4P water.
  • To calculate contributions to configurational entropy and test approximations for angular dependence.
  • To compare computed pair entropy with experimental excess entropy of ordinary water.

Main Methods:

  • Molecular dynamics simulations were employed to model liquid TIP4P water.
  • The pair distribution function was calculated as a function of intermolecular distance and relative orientation angles.
  • Translational and orientational contributions to the two-body term of configurational entropy were computed.

Main Results:

  • The pair distribution function was determined for TIP4P water, considering both distance and angular dependencies.
  • Approximations for the angular dependence of the pair distribution function were tested at different thermodynamic states.
  • The calculated pair entropy for TIP4P water was compared against experimental excess entropy values for ordinary water.

Conclusions:

  • Molecular dynamics simulations provide valuable insights into the structural and thermodynamic properties of liquid water.
  • The study contributes to a better understanding of the relationship between microscopic interactions and macroscopic thermodynamic properties of water.
  • Comparison with experimental data validates the simulation approach for studying water's entropy.