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Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
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A Microfluidic Approach for the Study of Ice and Clathrate Hydrate Crystallization
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Many-Body Interactions in Ice.

C Huy Pham1, Sandeep K Reddy1, Karl Chen1

  • 1Department of Chemistry and Biochemistry, University of California-San Diego , La Jolla, California 92093, United States.

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|March 1, 2017
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Summary
This summary is machine-generated.

Accurately modeling many-body effects in water is crucial for predicting ice phase energies. The MB-pol potential accurately captures these interactions, improving predictions for various ice phases.

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Area of Science:

  • Computational chemistry
  • Condensed matter physics
  • Materials science

Background:

  • Understanding the energetic differences between various ice phases is essential for accurately modeling water's condensed states.
  • Previous studies have highlighted the limitations of simpler water models in capturing complex many-body interactions.

Purpose of the Study:

  • To systematically investigate many-body effects in different proton-ordered and disordered ice phases.
  • To evaluate the performance of various water models, including pairwise additive, polarizable, and explicit many-body potentials, in predicting ice lattice energies.

Main Methods:

  • Calculated lattice energies for several ice phases using diverse flexible water models.
  • Compared results with experimental data and diffusion Monte Carlo simulations.
  • Analyzed the contributions of different terms in the many-body expansion of interaction energy.

Main Results:

  • The accuracy of predicting ice phase energy ordering depends critically on describing individual terms in the many-body expansion of water-water interaction energy.
  • Differences in lattice energies between ice phases are sensitive to the balance of short-range two-body and three-body interactions, many-body induction, and dispersion energy.
  • The MB-pol potential accurately reproduces many-body effects at both short and long ranges.

Conclusions:

  • MB-pol demonstrates high accuracy in predicting the energetics of different ice phases.
  • The study validates the MB-pol potential's capability in representing water properties across different phases, from gas to condensed states.