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Computer simulation of solid and liquid benzene with an atomistic interaction potential derived from ab initio
Ivo Cacelli1, Giorgio Cinacchi, Giacomo Prampolini
1Dipartimento di Chimica e Chimica Industriale, Università di Pisa, via Risorgimento 35, I-56126 Pisa, Italy.
Journal of the American Chemical Society
|October 28, 2004
Summary
Molecular dynamics simulations accurately model benzene's condensed phases using a quantum-derived force field. The study validates the force field by comparing simulation results with experimental data for thermodynamic and dynamic properties.
Area of Science:
- Physical Chemistry
- Computational Chemistry
- Materials Science
Background:
- Understanding the behavior of benzene in condensed phases is crucial for various chemical and material applications.
- Accurate molecular models are needed to simulate benzene's thermodynamic and dynamic properties.
Purpose of the Study:
- To develop and validate an accurate intermolecular potential for benzene using quantum mechanical calculations.
- To perform molecular dynamics simulations of solid and liquid benzene using the developed force field.
- To compare simulation results with experimental data and previous studies.
Main Methods:
- Ab initio quantum mechanical calculations (MP2 level) were used to generate an interaction energy database for the benzene dimer.
- A model intermolecular potential was derived from the quantum mechanical data.
- Atomistic molecular dynamics simulations were performed for solid and liquid benzene.
- Thermodynamic, structural, and dynamical properties were calculated and compared with experimental data.
Main Results:
- The developed force field demonstrated satisfactory accuracy in reproducing benzene dimer interaction energies.
- Simulations showed good agreement with experimental data for thermodynamic properties (e.g., density) and structural characteristics.
- Calculated dynamical properties, including diffusion coefficients and viscosities, aligned well with experimental measurements.
- The reliability of the proposed force field was confirmed through comprehensive comparison with experimental results.
Conclusions:
- The quantum-mechanically derived force field is reliable for atomistic simulations of benzene in condensed phases.
- The study validates the use of such models for predicting the behavior of molecular systems.
- This work provides a robust computational tool for further investigations into benzene's properties and interactions.
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