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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Hierarchical Aggregation in a Complex Fluid─The Role of Isomeric Interconversion
Daniel Massey1, Christopher D Williams1, Junju Mu1,2
1Department of Chemical Engineering, School of Engineering, The University of Manchester, Oxford Road, Manchester M13 9PL, United Kingdom.
The Journal of Physical Chemistry. B
|February 23, 2023
Summary
Metallic complexes form intricate fluid structures, not normal solutions. A dynamic equilibrium between cis and trans isomers is key to aggregation, with cis isomers dominating clusters.
Area of Science:
- Materials Science
- Physical Chemistry
- Computational Chemistry
Background:
- Metallic complexes with amphiphilic ligands exhibit complex fluid behavior, forming aggregates and superclusters in organic solvents.
- Understanding the structural mechanisms of these complex fluids is crucial for process optimization.
Purpose of the Study:
- To investigate the aggregation mechanisms of metallic complexes in organic solvents using molecular dynamics simulations.
- To elucidate the role of isomeric equilibria in the formation of complex fluid structures.
Main Methods:
- Extensive molecular dynamics simulations were performed.
- An improved force field was utilized for the simulation system.
- The system included zirconium nitrate, water, nitric acid, tri-n-butyl phosphate, and n-octane.
Main Results:
- A dynamic equilibrium between cis and trans isomers of the metal complex was identified as critical for aggregation.
- Simulations indicated that clusters are predominantly composed of cis isomers.
- Increasing metal concentration was correlated with increased clustering and a shift in equilibrium towards the cis isomer.
Conclusions:
- Isomeric effects, particularly the prevalence of the cis isomer in clusters, significantly influence the aggregation behavior of metallic complexes.
- These findings suggest that isomeric dynamics may play a role in liquid-liquid extraction processes.
- Incorporating isomeric effects into flow sheet modeling could improve process descriptions.
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