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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
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Molecular dynamics simulation of nucleation in the binary mixture n-nonane/methane
Stephan Braun1, Vitaly Kalikmanov2, Thomas Kraska1
1Institute for Physical Chemistry, University of Cologne, Luxemburger Str. 116, 50939 Köln, Germany.
The Journal of Chemical Physics
|April 5, 2014
Summary
Binary nucleation of n-nonane/methane shows significant methane enrichment in critical clusters. Molecular dynamics simulations reveal structuring effects influence vapor-liquid nucleation processes.
Area of Science:
- Thermodynamics
- Physical Chemistry
- Computational Science
Background:
- Vapor-liquid nucleation is a fundamental process in phase transitions.
- Binary mixtures often exhibit complex nucleation behavior due to component interactions.
- Understanding nucleation is crucial for industrial processes and atmospheric science.
Purpose of the Study:
- To investigate vapor-liquid nucleation in the n-nonane/methane binary system.
- To elucidate the role of structuring effects in binary nucleation and cluster growth.
- To mimic real-world nucleation processes using molecular dynamics simulations.
Main Methods:
- Molecular dynamics (MD) simulations were employed.
- Supersaturation was achieved by system cooling during expansion.
- High-pressure nucleation and cluster growth were analyzed.
Main Results:
- Binary clusters formed during nucleation are often inhomogeneous.
- At 60 bar and 240 K, critical clusters showed 80% methane mole fraction.
- This methane enrichment significantly exceeds equilibrium bulk liquid values.
Conclusions:
- Structuring effects play a critical role in binary nucleation.
- The simulation results align with coarse-grained theory and experimental observations.
- Methane is preferentially incorporated into n-nonane/methane critical clusters during nucleation.
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