...: determination of the gas–wall potential, simulation and modeling of the gas–wall collisions, simulation and modeling of the anisotropic slip effects. The density functional theory (DFT) is used to examine the interaction between the Pt–Ar gas–wall couple. This potential is then passed into molecular dynamics...

.... 301 – 322 . 10.1146/annurev-conmatphys-070909-104120 [4] O'Connell , S. T. , and Thompson , T. A. , 1995 , “ Molecular Dynamics-Continuum Hybrid Computations: A Tool for Studying Complex Fluid Flows ,” Phys. Rev. E , 52 , pp. 5792 – 5795 . 10.1103/PhysRevE.52.R5792 [5...

....82.205406 [17] Ong , Z. Y. , and Pop , E. , 2010 , “ Molecular Dynamics Simulation of Thermal Boundary Conductance Between Carbon Nanotubes and SiO2 ,” Phys. Rev. B , 81 ( 15 ), p. 155408 . 10.1103/PhysRevB.81.155408 [18] Ong , Z. Y. , Pop , E. , and Shiomi , J. , 2011...

.... Tao. 30 05 2013 16 10 2013 Thermal bubble nucleation was studied using molecular dynamics for both homogeneous and heterogeneous argon systems using isothermal-isobaric (NPT) and isothermal-isostress (NP zz T) ensembles. Unlike results using NVE and NVT ensembles, no stable...

... is reached. Structure of the complex obtained through static energy minimization method represents only a local minimum energy structure; it was further optimized to find a global minimum energy structure through molecular dynamics (MD) simulations...

... . [8] Allen , M. P. , and Tildesley , D. J. , 1989 , Computer Simulation of Liquids , Oxford University Press , Oxford, UK . [9] Toxvaerd , S. , 2001 , “ Molecular-Dynamics Simulation of Homogeneous Nucleation in the Vapor Phase ,” J. Chem. Phys. , 115 ( 19 ), pp. 8913 – 8920...

... method uses lattice dynamics (LD)-computed mode shapes to excite guided phonon wavepackets in a nonequilibrium molecular dynamics (MD) simulation and calculates phonon transmission from the final distribution of system energy. The two methods are compared for the case of shear-horizontal (SH) phonons...

... → i = m i a → i ⇒ d 2 r → i dt 2 = F → i m i The basis of the molecular dynamics (MD) simulation is that since every substance is made from elementary particles (atoms/molecules), knowledge of the basic...

...: Louis C. Chow. 28 05 2012 22 11 2012 Evaporation of a nanoscale meniscus on a nanostructured heater surface is simulated using molecular dynamics. The nanostructures, evenly spaced on the surface, are ridges with a width and height of 0.55 nm and 0.96 nm, respectively...

...Xiaoliang Zhang; Ming Hu; Konstantinos P. Giapis; Dimos Poulikakos Nonequilibrium molecular dynamics (NEMD) simulations were performed to investigate schemes for enhancing the energy conversion efficiency of thermoelectric nanowires (NWs), including (1) roughening of the nanowire surface, (2...

...Li Wei; Feng Yanhui; Peng Jia; Zhang Xinxin The thermal conductivity of carbon nanotubes with Stone-Wales (SW) defects was investigated using non-equilibrium molecular dynamics method. The defect effects were analyzed by the temperature profile and local thermal resistance of the nanotubes with one...

...Geoffrey M. Haas; Aaron P. Wemhoff The thermophysical properties pertaining to the impingement of a nano-droplet onto a solid surface were investigated using molecular dynamics (MD) simulations. The MD simulations used data collection for an entire group of molecules to investigate the propagation...

...Drew A. Cheney; Jennifer R. Lukes We present a new computational method that excites guided phonon modes in nanoscale waveguides at a specific frequency and wavenumber. The method uses nonequilibrium molecular dynamics and Fourier analysis of particle displacements to extract mode shapes from...

... work shows an effective rectification of greater than 25% in a device composed of two different materials divided equally by a single planar interface. 03 08 2009 01 04 2011 07 07 2011 07 07 2011 molecular dynamics method nanostructured materials phonons rectification...

...Javier V. Goicochea; Ming Hu; Bruno Michel; Dimos Poulikakos Two mechanisms that enhance heat dissipation at solid-liquid interfaces are investigated from the atomistic point of view using nonequilibrium molecular dynamics simulation. The mechanisms include surface functionalization, where –OH...

... with phonons in the adjacent material via the scattering processes intrinsic in the adjacent material. We find that this model is in good agreement with classical molecular dynamics simulations of phonon transport across a Si/Ge interface. 11 10 2010 26 01 2011 04 04 2011 04 04 2011...

...Lin Sun; Jayathi Y. Murthy Detailed phonon transport at Si/Ge interfaces is studied using the molecular dynamics wave-packet method. Three types of interfaces are investigated: A smooth interface, an interface with random roughness, and an interface with a regularly patterned roughness. The phonon...

...Tengfei Luo; John R. Lloyd In this paper, equilibrium molecular dynamics simulations were performed on Au-SAM (self-assembly monolayer)-Au junctions. The SAM consisted of alkanedithiol ( – S – ( CH 2 ) n – S – ) molecules. The out-of-plane ( z -direction) thermal conductance and in-plane ( x...

...Jadran Vrabec; Martin Horsch; Hans Hasse Homogeneous nucleation processes are characterized by the nucleation rate and the critical droplet size. Molecular dynamics simulation is applied for studying homogeneous nucleation during condensation of supersaturated vapors of methane and ethane...

... such as density and temperature is shown. For a dilute gas, the dependence on gas-wall interactions of the temperature profile between the walls for the incident and reflected molecules is obtained using molecular dynamics (MD). From these profiles, the effective accommodation coefficients for different...