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Updated: Jan 13, 2026

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使用机器学习的原子间电位来模拟缩的水性HNO3的行为

Mohammadhasan Dinpajooh1, Michael D Lacount2, Scott E Muller2

  • 1Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, USA.

The Journal of chemical physics
|January 6, 2026
PubMed
概括

我们开发了用于酸模拟的机器学习潜力,准确预测其在不同度中的酸度和结构性质. 这些潜力为化学研究的现有模型提供了更快,更准确的替代方案.

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Nitrous acid and nitric acids are two types of acids containing nitrogen, among which nitrous acid is weaker than nitric acid. Nitrous acid with a pKa value of 3.37 ionizes in water to give a nitrite ion and the hydronium ion.
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