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和几何优化来研究。重点将明确包括液体环境中的湿化学共价和非共价官能化的富勒烯，碳纳米管和石墨烯的机理研究和调查上的表面合成合理设计的新颖的平面和弯曲的碳结构的碳原子连接在脱氢反应。这将涉及广泛的力场模拟的柔性分子组件的构象采样和从头算分子动力学阐明化学反应的机制，通过加速方法，如metadhesics获得自由能和利用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.