Atomistic Simulations of Complex Interfaces Involving Low-dimensional Materials

Narayana Aluru, University of Texas at Austin

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Narayana Aluru, Alireza Moradzadeh, Amir Taqieddin, Yechan Noh, Mohan Teja Dronadula, Thanh Chinh Nguyen, Haiyi Wu, Hananeh Oliaei, Anshul Saxena

In  this  proposal,  focusing  on  three  key  projects,  we  first  attempt  to  investigate  the  quantum  coupling  between water  and  carbon  nanotube  (CNT)  based  on  the  electronic  structure  of  the  CNT.  Understanding  water  behavior inside  CNT  is  important  in  designing  efficient  nanofluidic  devices  with  applications  in  water  desalination  and energy harvesting.  In  the second  project,  we  will  study  the  on-surface  synthesis  of  graphene nanoribbons (GNRs).  Investigating  and  modeling   the  reaction pathways  and activation energy  of GNR  synthesis  are important  to  design  optimized  GNR  for  crucial  applications  in  nanoscale  electronic devices.  In the  third project,  we  will  investigate  the  structure,  dynamics  and mechanical  properties  of  lipid layers  deposited on  a solid  surface  like  graphene  and  graphene  oxide  and  biomolecule  interactions  with  the  graphene  supported  lipid systems.  The  fundamental understanding  of  lipid-graphene  interactions  is  important  in  designing  biomedical sensing devices.