Molecular dynamics simulation of liquid carbon tetrachloride using ab initio force field

Area of Science:

• Computational Chemistry
• Molecular Dynamics
• Physical Chemistry

Background:

• Understanding intermolecular forces is crucial for predicting material properties.
• Accurate molecular models are essential for reliable simulations.
• Carbon tetrachloride is a significant industrial chemical.

Purpose of the Study:

• To compute intermolecular interaction potentials for the carbon tetrachloride dimer.
• To develop and validate an ab initio-derived force field for molecular simulations.
• To assess the predictive power of the force field against experimental data.

Main Methods:

• Hartree-Fock self-consistent field and second-order Moller-Plesset (MP2) perturbation theories were used for potential calculations.
• A range of basis sets, from Pople's to Dunning's, were employed.
• A four-site force field was parameterized using MP2 potential data and validated via molecular dynamics simulations.

Main Results:

• Ab initio calculations provided detailed intermolecular potentials for the carbon tetrachloride dimer.
• The parameterized four-site force field demonstrated quantitative agreement with experimental data.
• Key properties like radial distribution functions and diffusion coefficients were accurately reproduced.

Conclusions:

• The developed ab initio force field accurately models carbon tetrachloride dimer interactions.
• Molecular dynamics simulations using this force field successfully predict experimental properties.
• This study validates a computational approach for developing accurate molecular models without prior experimental data.