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用原子模拟和机器学习方法设计基于糖的有机粘合剂,用于低级铁矿石颗粒化

Diship Srivastava1, Biswajit Saha2, Niladri Patra1

  • 1Department of Chemistry and Chemical Biology, Indian Institute of Technology (ISM) Dhanbad, Dhanbad, 826004, India.

Journal of molecular graphics & modelling
|February 20, 2024
PubMed
概括

有机粘合剂可以取代铁矿石颗粒化中的无机粘合剂,以减少二氧化和废物. 研究人员发现,具有-CH2CH2OH组的特定有机结合物在铁矿石表面表现出强烈的吸附,使它们成为有希望的替代品.

关键词:
密度函数理论密度函数理论铁矿石是一种铁矿石.线性回归是一种线性回归.分子动力学分子动力学有机粘合剂 有机粘合剂皮质化是一种皮质化.ReaxFF 强力场的强力场是 ReaxFF 的强力场.

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