代的多尺度和多物理计算用于操作催化剂纳米结构阐明和运动建模

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Ajin Rajan1, Anoop P Pushkar1, Balaji C Dharmalingam1

  • 1Department of Chemical Engineering, Indian Institute of Technology Madras, Chennai, Tamil Nadu 600036, India.

iScience
|June 26, 2023
PubMed
概括

本研究介绍了异质催化物的多尺度建模框架,集成计算预测,机械研究和运动建模. 它解决了连接计算和实验数据的挑战,以改善催化剂设计.

关键词:
催化剂是一种催化剂.化学 化学 化学在材料科学中的计算方法.

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