Directed motion ofC60on a graphene sheet subjected to a temperature gradient

Abstract

Nonequilibrium molecular dynamics simulations is used to study the motion of a C60 molecule on a graphene sheet subjected to a temperature gradient. The C60 molecule is actuated and moves along the system while it just randomly dances along the perpendicular direction. Increasing the temperature gradient increases the directed velocity of C60. It is found that the free energy decreases as the C60 molecule moves toward the cold end. The driving mechanism based on the temperature gradient suggests the construction of nanoscale graphene-based motors.

Generalized Langevin equation: An efficient approach to nonequilibrium molecular dynamics of open systems

“…These definitions finally bring the polarization matrix into the form (30) and the original EOMs for the physical DOFs [Eq. (25)] can now be written as…”

“…Of particular interest in many applications is understanding the thermal conductivity of materials (i.e., molecular junctions [1,2], nanotubes [3][4][5][6][7], nanorods [8], nanowires [9], semiconductors [10]) and the heat transport within nanodevices [11][12][13]. Other applications in which the nonequilibrium properties of materials are of interest include (a) the bulk energy dissipation in crystals due to an excited point defect [14] or crack propagation [15]; (b) interfacial chemical reactions between adsorbed molecules and the surface that generate excess energy which is dissipated into the surface [16,17]; (c) surfaces interacting with energetic lasers [18], atomic/ionic [19,20] or molecular beams [21] when substantial energy is released along the particles trajectory into the surface; (d) in tribology, where two surfaces shear upon each other with bonds between them forming and breaking that results in consuming and releasing a considerable amount of energy [22][23][24]; and (e) molecules which are driven by a heat gradient [25].…”

Directional transport of molecular mass on graphene by straining

“…The presence of a gradient in a potential field can also cause directional motion of molecular mass, mimicking the fact that in macroscopic regime objects tend to fall towards lower gravity potential direction. For example, thermal gradient has been experimentally and theoretically studied on its role of enabling fullerene, graphene flakes, and other molecular cargos to migrate towards lower temperature region on a graphene surface [3,[11][12][13]. Surface chemical gradient, surface tension gradient, surface structural-scale gradient have been demonstrated to be effective to transport water droplet [14][15][16][17].…”

Water desalination by a designed nanofilter of graphene-charged carbon nanotube: A molecular dynamics study

“…For this purpose, carbon nanostructures, such as carbon nanotubes (CNTs) and graphene sheets are usually used. These structures have been used to design nanoscale devices, such as nanomotors and nanopumps [1][2][3][4][5][6][7][8]. For example, Gong et al [9] computationally designed the nanopump, composed of a CNT, two graphene sheets and three positive charges, by mimicking the biological channels in a cellular membrane.…”