Xinliang Li¹, Jiangang Guo^1,*

The International Conference on Computational & Experimental Engineering and Sciences, Vol.27, No.1, pp. 1-2, 2023, DOI:10.32604/icces.2023.09484

Abstract As the first two-dimensional (2D) material discovered in experiments, graphene has attracted increasing attention from the scientific community [1]. And it possesses many superb mechanical, electronic and optical properties [2-4] due to its unique atomic structure. Its Young’s modulus and failure strength are 1TPa and 130GPa [5], respectively. Thus, 2D graphene has been extensively used in nanosensors and nanocomposites [6-8], etc. In order to fabricate graphene-based devices which inherit outstanding properties of 2D graphene, materials scientists are trying to use 2D graphene as building blocks to construct three-dimensional (3D) carbon nanomaterials, such as 3D graphene networks [9-11]. Nowadays, these 3D… More >

Zhiyi Han¹, Yugai Huang^2,3, Xiaoqiang Xie¹, Ying Mei¹, Bin Gu^1,*

CMC-Computers, Materials & Continua, Vol.59, No.3, pp. 995-1003, 2019, DOI:10.32604/cmc.2019.02181

Abstract In ab initio molecular dynamics (AIMD) simulations of chemical reactions, it is important but difficult to identify the chemical species in the trajectory automatically and quickly. In this paper, based on the chemical graph theory, an algorithm for molecular species identification, according to the molecular coordinates and empirical bond length database, is presented. As an example, the chemical species in condensed glycine at room temperature are investigated with our algorithm in detail. The chemical species, including canonical and zwitterionic glycine, their protonated and de-protonated states, and the free protons, are all identified, counted and recorded correctly. Potential applications and further… More >