在现有和新兴微孔材料的模拟中使用集体变量和增强采样

Konstantin Stracke1, Jack D Evans1

  • 1School of Physics, Chemistry and Earth Science, The University of Adelaide, 5005 Australia. j.evans@adelaide.edu.au.

Nanoscale
|April 22, 2024
PubMed
概括

集体变量 (CVs) 和增强的采样加速了对微孔材料,如岩的研究. 这种方法有助于理解吸附,扩散和相位过渡,以改进材料设计.

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