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Marco Mehl1, Matteo Pelucchi1, Luna Pratali Maffei1
1CRECK Modeling Lab, Department of Chemistry, Materials, and Chemical Engineering 'G. Natta', Politecnico di Milano, Milan, Italy.
本研究概述了一种一般程序,用于开发可靠的化学动力模型,用于热化学过程,如热解和燃烧. 这些方法确保了模块化,验证和广泛适用性,平衡精度与计算效率,以可靠地预测燃料行为.
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10:52Multiscale 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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