Computer-Aided Construction of Coal Molecular Structure Using Construction Knowledge and Partial Structure Evaluation

Abstract

A computer-aided construction of molecular structure model for coal organic materials is proposed in this paper. In this method, the chemical fragments of coal organic materials are obtained by using the structural data of typical Japanese bituminous Akabira coal. First, some partial structures are selected from candidates of the structure, which are constructed by connecting input fragments based on construction knowledge from basic chemical experiments and practical experiments. Next, the partial structures are narrowed down to an appropriate one in terms of three-dimensional conformation by using partial structure evaluation. We found that this method can derive molecular structures more scientifically and in more time-saving way than the handmade structures.

Coal-Derived Graphene Quantum Dots Produced by Ultrasonic Physical Tailoring and Their Capacity for Cu(II) Detection

“…It contains many small sp 2 carbon crystallites that can be easily exfoliated. 22,23 In view of the aforementioned unique properties, the preparation of GQDs from coal is feasible and effective. So far, the common method to prepare coal-derived GQDs is chemical oxidation etching.…”

“…The “bottom-to-up” approaches include the oxidative condensation of aryl groups of polyphenylene dendritic precursors, nitration of pyrene, and pyrolysis or carbonization of citric acid. , In the above feedstocks, anthracite coal is a cheap and ubiquitous energy resource with a high coalification degree. It contains many small sp 2 carbon crystallites that can be easily exfoliated. , In view of the aforementioned unique properties, the preparation of GQDs from coal is feasible and effective. So far, the common method to prepare coal-derived GQDs is chemical oxidation etching. ,,, However, this is limited by the corresponding rigorous reaction conditions, such as higher temperature and longer time in concentrated sulfuric and nitric acids.…”

Structure Characterization and Model Construction of Indonesian Brown Coal

“…The coal molecular structural model reflects detailed information on the coal physical and chemical structures. Several studies have focused on the structural features of coal macromolecules, − but few structural models of brown coal have been established.…”

Coal molecular structure construction by genetic algorithm

“…In addition, the highest energy value among them is almost the same as the coal chemists' energy value [3].…”

“…This is because there is a lack of data in this area. Since this process is a type of art and is extremely time consuming, computational approaches would be very useful [3]. However, coal molecular structure is not specified as an unique structure, therefore, the deterministic approach is inappropriate to the estimation of its molecular structure [4].…”