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使用TMMC和预先生成的形态图书馆,对聚合物在明确溶剂中的可扩展的自由能量计算

Monika Narayan Angwani1, Kaustubh Rane2

  • 1Department of Physics, Indian Institute of Technology Gandhinagar, Gandhinagar, Gujarat 382055, India.

The Journal of chemical physics
|July 2, 2025
PubMed
概括

我们开发了一种使用过渡矩阵蒙特卡罗 (TMMC) 和增长扩展组合 (GEE) 的新方法来计算溶剂中的聚合物自由能量. 这种灵活,可扩展的方法可以根据溶剂质量准确预测聚合物构成.

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