Large Scale Simulations on Carbon Allotropes (C01)

碳同素异形体的结构、机械和化学性质以及化学反应性将通过大规模原子力场和量子力学分子动力学模拟以及几何优化来研究。重点将是明确地将液体环境纳入富勒烯、碳纳米管和石墨烯的湿化学共价和非共价功能化的机理研究中，并研究通过脱氢反应中的碳原子连接合理设计的新型扁平和弯曲碳结构的表面合成。这将包括用于柔性分子组合构象采样的广泛力场模拟和用于阐明化学反应机制的从头算分子动力学，以及用于获得自由能的元动力学等加速方法和利用QM/MM方法的支持。

Structural, mechanical and chemical properties and the chemical reactivity of carbon allotropes will be studied by large-scale atomistic force-field and quantum-mechanical molecular dynamics simulations and geometry optimizations. The focus will be on including explicitly the liquid environment in mechanistic studies of the wet-chemical covalent and non-covalent functionalization of fullerenes, carbon nanotubes and graphene and on investigating the on-surface synthesis of rationally designed novel flat and curved carbon structures by carbon atom linking in dehydrogenation reactions. This will involve extensive force-field simulations for conformational sampling of flexible molecular assemblies and ab initio molecular dynamics for elucidating mechanisms of chemical reactions, supported by acceleration methods such as metadynamics for obtaining free energies and by exploiting QM/MM approaches.