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Updated: Jun 12, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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在多孔介质中的液相建模:在凝结水中的H-MFI中吸附甲醇和乙醇

Subrata Kumar Kundu1, Muhammad Zeeshan1, Panuwat Watthaisong1

  • 1Department of Chemical Engineering, University of South Carolina, 301 South Main Street, Columbia, South Carolina 29208, United States.

Journal of chemical theory and computation
|June 11, 2025
PubMed
概括

我们开发了一种新的明确溶解方法 (eSZS),以准确预测溶剂对热带石吸附的影响. 这种方法揭示了水破坏了H-MFI热中甲醇和乙醇吸附的稳定性.

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