氧化石墨烯/硅烷涂层分子动力学传输模拟

Molecular Dynamics Simulation of Transport of Graphene Oxide/Silane Composite Coatings

基于分子动力学研究了水化硅酸钙(C-S-H)及分别涂覆氧化石墨烯(GO)涂层和氧化石墨烯/硅烷(GS)复合涂层纳米孔道中的水分传输过程.结果表明:富含羟基和环氧基的GO涂层提供的大量氢键位点会加速水分的传输;GS复合涂层通过离子键的相互作用,与C-S-H基体产生有效结合,其裸露的疏水性尾链可以有效抑制水分的传输.

The water transport processes in calcium silicate hydrated(C-S-H)nanopores,coated graphene oxide(GO)and coated graphene oxide/silane(GS)composite coatings nanopores were investigated based on molecular dynamics.The results show that the large number of hydrogen bonding sites provided by the GO coating rich in hydroxyl and epoxy groups accelerates the water transport.The GS composite coating effectively binds to the C-S-H matrix through ionic bonding interactions and its exposed hydrophobic tail chains can effectively inhibit the water transport process.