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Study benchmarks excess molar properties for liquid mixtures, highlighting the importance of specific procedures.
• Pure-liquid parameters do not ensure reliable mixture predictions. • Combination rules used to generate cross intermolecular interactions have a remarkable impact on excess molar volumes. • Excess molar properties in mixtures are efficient target properties for FF benchmarking. • Effective and mixture-specific procedures should be implemented to extend QMDFF parameterization to multi-component systems.
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Galvez et al. (2026) studied this question.
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