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Updated: Jan 23, 2026

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一个改进的联合原子潜力用于分子动力学模拟n-基的和性质的n-基

Wazih Tausif1, Jordan Hartfield1, Alex George1

  • 1Department of Mechanical and Aerospace Engineering, Missouri University of Science and Technology, Rolla, Missouri 65409, USA.

The Journal of chemical physics
|January 22, 2026
PubMed
概括

这项研究为分子动力学 (MD) 模拟引入了改进的联合原子 (UA) 潜力,准确预测n-alkane属性. 新的潜力显著提高了和密度和其他关键性质的预测.

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