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Structure and aggregation in model tetramethylurea solutions.

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  • 1Department of Chemistry, University of British Columbia, Vancouver, British Columbia V6T 1Z1, Canada.

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Molecular dynamics simulations reveal tetramethylurea (TMU) aggregation in aqueous solutions. The AMBER03 force field shows stronger aggregation tendencies than GROMOS, influenced by temperature and concentration, suggesting hydrophobic interactions.

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Solution Chemistry

Background:

  • Understanding the structure of aqueous solutions is crucial for various chemical and biological processes.
  • Tetramethylurea (TMU) is a model compound used to study solute-solvent interactions and solution behavior.
  • Previous studies suggest potential aggregation phenomena in TMU solutions, but detailed structural insights are limited.

Purpose of the Study:

  • To investigate the aggregation behavior of tetramethylurea (TMU) in aqueous solutions using molecular dynamics simulations.
  • To compare the performance of two different force fields (GROMOS 53A6 and AMBER03) in modeling TMU-water interactions and aggregation.
  • To explore the influence of TMU concentration and temperature on solution structure and aggregation.

Main Methods:

  • Employed large-scale molecular dynamics (MD) simulations with system sizes up to 64,000 particles.
  • Simulated TMU mole fractions ranging from infinite dilution to 0.07 at temperatures of 300 K and 330 K.
  • Utilized two distinct force field combinations: GROMOS 53A6 united-atom TMU with SPC/E water, and AMBER03 all-atom TMU with TIP3P water.

Main Results:

  • Both force fields indicate a tendency for TMU aggregation, with the AMBER03/TIP3P model showing significantly stronger aggregation, even at low concentrations (X(t) = 0.005).
  • TMU aggregates are characterized as loosely ordered, TMU-rich regions. Aggregation size increases with concentration for the AMBER03/TIP3P model.
  • The GROMOS-UA/W-SPC/E model shows aggregation primarily at higher concentrations (X(t) ≳ 0.04) with less defined aggregates. Increasing temperature (300 K to 330 K) enhances aggregation for both models, consistent with entropy-driven hydrophobic interactions.

Conclusions:

  • The choice of force field significantly impacts the predicted aggregation behavior of TMU in aqueous solutions.
  • Observed aggregation trends are consistent with experimental findings of aggregation in low-concentration regimes.
  • The results highlight the importance of hydrophobic interactions in driving TMU aggregation, particularly at elevated temperatures.