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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

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Published on: April 8, 2020

Analysis of molecular aggregation equilibria using random mixing statistics.

Blake M Rankin1, Dor Ben-Amotz

  • 1Department of Chemistry, Purdue University , 560 Oval Drive, West Lafayette, Indiana 47906, United States.

The Journal of Physical Chemistry. B
|August 21, 2013
PubMed
Summary
This summary is machine-generated.

Neopentane shows a higher tendency to aggregate with methane in the gas phase compared to aqueous solutions. This study analyzes aggregation using molecular dynamics simulations and random mixture predictions.

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Chemical Physics

Background:

  • Understanding molecular aggregation is crucial for predicting chemical behavior in various phases.
  • Intermolecular interactions significantly influence aggregation processes in solutions and gas phases.
  • Accurate simulation and analytical methods are needed to quantify these effects.

Purpose of the Study:

  • To analyze aggregation processes in gas and aqueous phases by comparing molecular dynamics simulations with analytical predictions.
  • To quantify the influence of intermolecular interactions on aggregation.
  • To determine equilibrium constants and thermodynamic functions for neopentane partitioning.

Main Methods:

  • Molecular dynamics simulations of neopentane in methane, aqueous methanol, and aqueous NaI.
  • Analytical predictions using binomial distribution for a nonaggregating random mixture.
  • Comparison of aggregate size distributions from simulations and predictions.

Main Results:

  • Neopentane exhibits a greater tendency to aggregate with methane in the dense gas phase.
  • Aggregation tendency of neopentane is less pronounced in aqueous methanol and NaI solutions.
  • Quantification of intermolecular interactions influencing partitioning between bulk and coordination shells.

Conclusions:

  • The random mixing analysis strategy effectively classifies and quantifies aggregation influences.
  • Intermolecular interactions play a key role in the aggregation behavior of neopentane.
  • Gas-phase aggregation of neopentane with methane is more favorable than in aqueous solutions.