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Updated: Jul 2, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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面积受限制的大都市蒙特卡洛:模拟三次周期最小表面的反应

Piotr Kowalczyk1, Sylwester Furmaniak2, Alexander V Neimark3

  • 1School of Mathematics, Statistics, Chemistry, and Physics, Murdoch University, Perth, WA 6150, Australia.

The journal of physical chemistry. A
|February 26, 2024
PubMed
概括

研究人员开发了一种新的算法,可以在三次周期最小表面 (TPMS) 上模拟石墨化反应. 由此产生的碳TPMS结构显示出低能耗和高表面积,这使得它们对先进的纳米材料具有前景.

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Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving01:29

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
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