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Updated: May 30, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Published on: September 17, 2021

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分子动力学 洞察西伦的蒸汽-液体平衡和运输特性

Callum Donaldson1, Carmelo Herdes1

  • 1Department of Chemical Engineering, University of Bath, Bath Ba2 7ay, United Kingdom.

The journal of physical chemistry. B
|January 31, 2025
PubMed
概括

这项研究模拟了Cyrene,一种来自纤维素废物的生物基溶剂,以了解其热力学和运输特性. 分子动力学模拟为其绿色化学应用提供了关键数据.

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