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Updated: Jan 8, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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具有DFT的通用原子间潜力,用于理解聚二甲基西洛-亚形纳米复合材料中的轨道定位

Carson Farmer1, Hector Medina1

  • 1School of Engineering, Liberty University, 1971 University Blvd, Lynchburg, Virginia 24515, United States.

ACS omega
|December 22, 2025
PubMed
概括

我们开发了IMPACT4OL,一种结合第一原则和数据驱动技术的新方法,用于研究聚合物纳米复合材料中的分子轨道定位. 这种方法加速了在聚合物-纳米粒子界面上定位轨道的识别.

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