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原文連結
論文資訊
- 類型：已發表論文
- 日期：2025-05-22
摘要
Biochar (BC) is a highly porous carbonaceous material with excellent adsorbent properties. The surface properties of BC can be modified to enhance the efficiency of adsorption of specific compounds. However, experimental studies into the adsorbate - adsorbent interactions remain tedious, expensive and time-consuming. Several in-silico studies into these interactions are available using graphitic models and single molecules. In this work 計算 modelling of amorphous BC in its natural form is done using an amorphous BC model developed through pyrolysis-quenching of graphite. Classical molecular dynamics with a ReaxFF interatomic potential is used to 計算ly develop the amorphous BC model. The resulting structure was then validated visually, through simulated TEM as well as by analyzing the calcula
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