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Abstract
A 6-site succinonitrile force field has been developed. The model has produced proper proportions of the three succinonitrile conformers, which is necessary to avoid the thermal contraction of the plastic crystal phase around the melting point. The solid and liquid densities are about 1% lower or higher than the experimental values. The melting point of the model has been adjusted using the Gibbs–Duhem integration method. The theoretical melting point is in good agreement with experiment.
Acknowledgements
The authors wish to thank Rachael Sibug-Aga, James Morris and Gianni Cardini for helpful discussions. In addition, this work was carried out with generous support from the National Science Foundation under Grant No. CHE9970903.