Nanotube-metal junctions: 2- and 3-terminal electrical transport
We address the quality of electrical contact between carbon nanotubes and metallic electrodes by performing first-principles calculations for the electron transmission through ideal 2- and 3-terminal ...
We address the quality of electrical contact between carbon nanotubes and metallic electrodes by performing first-principles calculations for the electron transmission through ideal 2- and 3-terminal ...
Is the uniform electron gas limit important for small Ag clusters? Assessment of different density functionals for Agn (n
4)
Twenty-three density functional theory (DFT) methods, including the second- and the third-generation functionals, are tested in conjunction with two basis sets (LANL2DZ and SDD) for studying the prope...
4)Twenty-three density functional theory (DFT) methods, including the second- and the third-generation functionals, are tested in conjunction with two basis sets (LANL2DZ and SDD) for studying the prope...
Coarse-graining limits in open and wall-bounded dissipative particle dynamics systems
J. Chem. Phys. 124, 184101 (2006); doi:10.1063/1.2191050
Published 8 May 2006
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Coarse graining of dense liquid-state systems can potentially lead to fast simulation times, thus providing an effective bridge between atomistic and continuum descriptions. Dissipative particle dynamics (DPD) is a stochastic Lagrangian method that provides a simple formal procedure for coarse graining. Here we analyze some of the fundamental modeling ideas of DPD and identify three factors that limit its application at high coarse-graining levels: interparticle force magnitude, compressibility, and geometric confinement. These artifacts lead to erroneous transport properties of highly coarse-grained DPD systems and thus incorrect dynamics in simulating complex fluids, e.g., colloids and polymers.
©2006 American Institute of Physics
| History: | Received 10 January 2006; accepted 7 March 2006; published 8 May 2006 |
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http://link.aip.org/link/?JCPSA6/124/184101/1 |
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