Ishida Masaya, Ohba Tomonori
Graduate School of Science, Chiba University, 1-33 Yayoi, Inage, Chiba, 263-8522, Japan.
Sci Rep. 2020 Feb 27;10(1):3622. doi: 10.1038/s41598-020-60372-0.
Various carbon materials have been fabricated for use as catalyst supports, carriers, adsorbents, and electrodes as well as in other advanced applications. The performances of carbon materials in such applications can be improved by adjusting their physical properties, especially their nanostructures. The determination of the carbon nanostructure is thus considerably important. Reverse Monte Carlo and hybrid reverse Monte Carlo simulations, which are used to analyze the diffraction patterns of carbon materials, can be used to obtain nanostructure images. Here, we describe a new approach to carbon nanostructure investigation, namely, hybrid reverse molecular dynamics (HRMD) simulation. This approach has the advantage that all of the carbon atoms move toward probable carbon structures by force fields to adapt a simulated diffraction pattern to an experimental one, in contrast to the random movements in reverse Monte Carlo and hybrid reverse Monte Carlo simulations. HRMD simulation also prevents the formation of inappropriate structures.
人们制备了各种碳材料，用于作为催化剂载体、吸附剂、电极以及其他先进应用。通过调整碳材料的物理性质，特别是其纳米结构，可以提高它们在这些应用中的性能。因此，确定碳纳米结构相当重要。用于分析碳材料衍射图谱的反向蒙特卡罗和混合反向蒙特卡罗模拟可用于获得纳米结构图像。在此，我们描述一种研究碳纳米结构的新方法，即混合反向分子动力学（HRMD）模拟。与反向蒙特卡罗和混合反向蒙特卡罗模拟中的随机运动不同，这种方法的优点是所有碳原子通过力场朝着可能的碳结构移动，以使模拟衍射图谱与实验图谱相匹配。HRMD模拟还可防止形成不合适的结构。
