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Updated: Jan 10, 2026

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在有效恒定化学潜力下的平衡固体-液体接口的建模,使用机器学习的原子间潜力

Ademola Soyemi1, Khagendra Baral1, Tibor Szilvási1

  • 1Department of Chemical and Biological Engineering, The University of Alabama, Tuscaloosa, Alabama 35487, United States.

The journal of physical chemistry. A
|November 20, 2025
PubMed
概括

我们开发了代的近常化学潜力分子动力学 (iqCμMD) 来模拟溶液中的度目标. 这种方法在与实验相比的大规模条件下高效地模拟接口,克服了传统分子动力学限制.

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