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Updated: Jan 15, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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优化力场的单参数缩放策略:关于基融点预测的案例研究.

Ayesha Bashir1,2, Chuncheng Li2, Zhaochuan Fan1,2

  • 1School of Nano-Tech and Nano-Bionics, University of Science and Technology of China, Hefei 230026, P. R. China.

The journal of physical chemistry. B
|October 10, 2025
PubMed
概括

高效优化分子力场参数是准确模拟的关键. 在单原子模型中调整二面体力常数 (kn) 和在全原子模型中调整部分电荷有效地改进了的点预测.

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Adolf von Baeyer attempted to explain the instabilities of small and large cycloalkane rings using the concept of angle strain — the strain caused by the deviation of bond angles from the ideal 109.5° tetrahedral value for sp3  hybridized carbons. However, while cyclopropane and cyclobutane are strained, as expected from their highly compressed bond angles, cyclopentane is more strained than predicted, and cyclohexane is virtually strain-free. Hence, Baeyer’s theory that...
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