The widescale importance and rich phenomenology of water continue to motivate the development of computational models. ReaxFF force fields incorporate many characteristics desirable for modeling aqueous systems: molecular flexibility, polarization, and chemical reactivity (bond formation and breaking). However, their ability to model the general properties of water has not been evaluated in detail. We present comprehensive benchmarks of the thermophysical properties of water for two ReaxFF models, the water-2017 and CHON-2017_weak force fields. These include structural, electrostatic, vibrational, thermodynamic, coexistence, and transport properties at ambient conditions (300 K and 0.997 g cm⁻³) and along the standard pressure (1 bar) isobar. Overall, CHON-2017_weak predicts more accurate thermophysical properties than the water-2017 force field. Based on our results, we recommend potential avenues for improvement: the dipole moment to quadrupole moment ratio, the self-diffusion coefficient, especially for water-2017, and the gas phase vibrational frequencies with the aim to improve the vibrational properties of liquid water.

中文翻译：

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使用反作用力场的水的热物理特性

水的广泛重要性和丰富的现象学继续推动计算模型的发展。ReaxFF 力场包含许多建模水系统所需的特性：分子柔韧性、极化和化学反应性（键形成和断裂）。然而，他们模拟水的一般特性的能力尚未得到详细评估。我们为两个 ReaxFF 模型（water-2017 和 CHON-2017_weak 力场）提供了水的热物理特性的综合基准。这些包括结构、静电、振动、热力学、共存和环境条件下的传输特性（300 K 和 0.997 g cm ^-3) 并沿标准压力 (1 bar) 等压线。总体而言，CHON-2017_weak 比 water-2017 力场预测了更准确的热物理特性。根据我们的结果，我们推荐了潜在的改进途径：偶极矩与四极矩的比值、自扩散系数，尤其是水 2017，以及旨在改善液态水振动特性的气相振动频率。