超高温(200-250 ℃)聚合物电解质膜燃料电池的机遇与挑战

低温质子交换膜燃料电池的商业化受到高纯度氢气制取、储存、运输及加注的制约。将燃料电池工作温度提高到200-250 ℃可显著提高电极动力学,提高对一氧化碳等杂质气体的耐受性,降低氢气制取成本,简化水和热管理,为燃料电池提供更多燃料选择,使得高温质子交换膜燃料电池有望实现原位甲醇重整制氢系统与燃料电池系统的无温差耦合,同时较高的运行温度为直接甲醇燃料电池和非贵金属催化剂替代铂基催化剂提供了有利条件。但超高温（200-250 ℃）聚合物电解质膜燃料电池的发展依然面临着艰巨的挑战,为促进超高温聚合物电解质膜燃料电池的发展,本文将系统总结近年的相关进展,探讨超高温聚合物电解质膜燃料电池面临的机遇与挑战。     

Density Functional Theory-Based Studies Predict Carbon Nanotubes as Effective Mycolactone Inhibitors

Fullerenes, boron nitride nanotubes (BNNTs), and carbon nanotubes (CNTs) have all been extensively explored for biomedical purposes. This work describes the use of BNNTs and CNTs as mycolactone inhibitors. Density functional theory (DFT) has been used to investigate the chemical properties and interaction mechanisms of mycolactone with armchair BNNTs (5,5) and armchair CNTs (5,5). By examining the optimized structure and interaction energy, the intermolecular interactions between mycolactone and nanotubes were investigated. The findings indicate that mycolactone can be physically adsorbed on armchair CNTs in a stable condition, implying that armchair CNTs can be potential inhibitors of mycolactone. According to DOS plots and HOMO–LUMO orbital studies, the electronic characteristics of pure CNTs are not modified following mycolactone adsorption on the nanotubes. Because of mycolactone’s large π-π interactions with CNTs, the estimated interaction energies indicate that mycolactone adsorption on CNTs is preferable to that on BNNTs. CNTs can be explored as potentially excellent inhibitors of mycolactone toxins in biological systems.     

Development of a proteochemometric-based support vector machine model for predicting bioactive molecules of tubulin receptors

Molecular Diversity - Microtubules are receiving enormous interest in drug discovery due to the important roles they play in cellular functions. Targeting tubulin polymerization presents an...     

Prediction of antischistosomal small molecules using machine learning in the era of big data

Molecular Diversity - Schistosomiasis is a neglected tropical disease caused by helminths of the Schistosoma genus. Despite its high morbidity and socio-economic burden, therapeutics are just a...