Modeling the Nucleation of Weak Electrolytes via Hybrid GCMC/MD Simulation
We have developed a hybrid grand canonical Monte Carlo/molecular dynamics (GCMC/MD) method for simulating the nucleation of weak electrolytes in an explicit solvent. In contrast to brute-force MD simulation, the approach is capable of efficiently simulating the nucleation of dilute solutions while including the atomistic influence of the surrounding solvent and provides access to the full nucleation free energy surface and associated nucleation free energy barrier. After validating the method against a simple model system, we applied the approach to the nucleation of a low-solubility rock-salt structure in liquid water. We find that the calculated nucleation barriers, in conjunction with analytic rate theories, yield predicted nucleation rates that are in excellent agreement with brute-force MD simulations of the supersaturated solution. We anticipate possible applications of this approach to a wide variety of related weak electrolytes, including CaCO3, zeolites, and metal–organic frameworks.
- Research Organization:
- Univ. of Wisconsin, Madison, WI (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division
- Grant/Contract Number:
- SC0014059
- OSTI ID:
- 1576981
- Journal Information:
- Journal of Chemical Theory and Computation, Vol. 15, Issue 11; ISSN 1549-9618
- Publisher:
- American Chemical SocietyCopyright Statement
- Country of Publication:
- United States
- Language:
- English
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