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Atomic Force Microscopy

Atomic Force Microscopy

Atomic force microscopy (AFM) is a type of scanning probe microscopy that can analyze topographic details of various specimens like ceramics, glass, polymers, and biological samples. AFM offers over 1000 times more resolution than the optical imaging system. Images generated from AFM are three-dimensional surface profiles, offering an advantage over the flat, two-dimensional images from other imaging techniques.
The AFM Probe
The probe is regarded as the heart of any AFM setup and comprises the...

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Updated: May 14, 2025

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

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

Published on: April 12, 2019

通过自适应采样来提升ReaxFF反应力场优化.

Shuang Li¹, Siyuan Yang¹, Sibing Chen¹

¹Institute of Molecular Plus, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China.

Journal of chemical theory and computation

|April 30, 2025

概括

此摘要是机器生成的。

开发精确的ReaxFF反应力场需要高质量的初步猜测. 我们的自适应采样方法有效地发现了这些猜测,从而实现了精确的纳米级化学反应建模.

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Last Updated: May 14, 2025

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

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Published on: April 12, 2019

15N CPMG Relaxation Dispersion for the Investigation of Protein Conformational Dynamics on the µs-ms Timescale

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科学领域:

材料科学材料科学材料科学
计算化学计算化学
化学物理化学物理

背景情况:

准确的ReaxFF反应力场参数化对于纳米级模拟至关重要.
最初的猜测质量显著影响参数化的准确性,特别是在高维空间.

研究的目的:

开发一种适应性采样方法,以便在ReaxFF力场优化中有效识别高质量的初始猜测.
使用拟议的自适应采样框架来参数化Cu/H/O ReaxFF力场.

主要方法:

适应性采样:统一采样,然后再进行代性改进.
应用三个优化方法来参数化Cu/H/O ReaxFF力场.
使用开发的力场,模拟用水分子对铜表面的重建.

主要成果:

适应性抽样方法有效地识别了高质量的初始猜测.
开发的Cu/H/O ReaxFF力场准确地重现了实验观测结果.
铜表面的重建揭示了由OH入侵驱动的稳定双层结构.

结论:

适应性采样方法是开发可靠的ReaxFF反应力场的强大工具.
高精度的纳米级化学反应建模是通过这种方法实现的.
开发的力场增强了对铜-水相互作用的理解.