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Updated: Jun 10, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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使用梅耶尔采样蒙特卡洛对波伊尔温度的方法性评估,并将其应用于隐含溶剂中的聚合物

Andrew J Schultz1, David A Kofke1

  • 1Department of Chemical and Biological Engineering, University at Buffalo, The State University of New York, Buffalo, New York 14260-4200, USA.

The Journal of chemical physics
|October 18, 2024
PubMed
概括

研究人员开发了新的计算方法来计算聚合物的博伊尔温度 (TB). 这些技术准确地确定TB,这是理解溶液中的聚合物行为和预测凝结关键温度的关键参数.

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