Molecular dynamics (MD) simulations of equilibrium structures and flows of polar water and nonpolar methane confined by single-walled carbon nanotubes (SWCNTs) with circular and square cross sections and bounding walls with regular graphene structure and random (amorphous) distribution of carbon atoms have been performed. The results of these simulations show that equilibrium structures of both confined liquids depend strongly on the shape of the cross section of SWCNTs, whereas the structure of their bounding walls has a minor influence on these structures. On contrary, the external pressure driven water and methane flows through above mentioned SWCNTs depend significantly on both the shape of their cross sections and the structure of their bounding walls.
机构:
Bhabha Atom Res Ctr, Radiat Safety Syst Div, Bombay 400085, Maharashtra, IndiaBhabha Atom Res Ctr, Radiat Safety Syst Div, Bombay 400085, Maharashtra, India
Chopra, Manish
;
Choudhury, Niharendu
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Bhabha Atom Res Ctr, Theoret Chem Sect, Bombay 400085, Maharashtra, IndiaBhabha Atom Res Ctr, Radiat Safety Syst Div, Bombay 400085, Maharashtra, India
机构:
IBM Thomas J Watson Res Ctr, IBM Res, Nanosci & Nanotechnol Grp, Yorktown Heights, NY 10598 USAIBM Thomas J Watson Res Ctr, IBM Res, Nanosci & Nanotechnol Grp, Yorktown Heights, NY 10598 USA
Collins, PG
;
Avouris, P
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机构:
IBM Thomas J Watson Res Ctr, IBM Res, Nanosci & Nanotechnol Grp, Yorktown Heights, NY 10598 USAIBM Thomas J Watson Res Ctr, IBM Res, Nanosci & Nanotechnol Grp, Yorktown Heights, NY 10598 USA
机构:
Bhabha Atom Res Ctr, Radiat Safety Syst Div, Bombay 400085, Maharashtra, IndiaBhabha Atom Res Ctr, Radiat Safety Syst Div, Bombay 400085, Maharashtra, India
Chopra, Manish
;
Choudhury, Niharendu
论文数: 0引用数: 0
h-index: 0
机构:
Bhabha Atom Res Ctr, Theoret Chem Sect, Bombay 400085, Maharashtra, IndiaBhabha Atom Res Ctr, Radiat Safety Syst Div, Bombay 400085, Maharashtra, India
机构:
IBM Thomas J Watson Res Ctr, IBM Res, Nanosci & Nanotechnol Grp, Yorktown Heights, NY 10598 USAIBM Thomas J Watson Res Ctr, IBM Res, Nanosci & Nanotechnol Grp, Yorktown Heights, NY 10598 USA
Collins, PG
;
Avouris, P
论文数: 0引用数: 0
h-index: 0
机构:
IBM Thomas J Watson Res Ctr, IBM Res, Nanosci & Nanotechnol Grp, Yorktown Heights, NY 10598 USAIBM Thomas J Watson Res Ctr, IBM Res, Nanosci & Nanotechnol Grp, Yorktown Heights, NY 10598 USA