... for noise reduction (namely, the bonsai box (BB) and the seamless strategy) are discussed. Comparisons with benchmark full-molecular dynamics (MD) cases for micro and nano thermal and reacting flows show excellent agreement and good computational efficiency. microfluidics nanofluidics atomistic...

...: 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...

... 11 2012 02 09 2013 This study investigates heat dissipation at carbon nanotube (CNT) junctions supported on silicon dioxide substrate using molecular dynamics simulations. The temperature rise in a CNT (∼top CNT) not making direct contact with the oxide substrate but only supported...

.... 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...

... December 19, 2012; final manuscript received August 12, 2013; published online November 14, 2013. Assoc. Editor: Wilson K. S. Chiu. 19 12 2012 12 08 2013 stable nanofluids convective heat transfer large-scale production molecular dynamics Heat...

... 2012 20 07 2012 Condensation on a cubic seed particle was simulated by classical molecular dynamics (MD). Seed size and supersaturation ratio of the system were the factors that were examined in order to observe the effects of the dimension of seeds and thermodynamic conditions. Two stages...

... 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...

... very sparse primarily due to the nanoscale dimensions of the film. In addition, the interline region adjacent to the nonevaporating film is theorized as the area where the maximum heat flux occurs. This review outlines molecular dynamics simulations which have been performed to gain fundamental...

...: 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...

... , S.-C. , and Liang , X.-G. , 2011 , “ Investigation of Thermal Rectification in Bi-Layer Nanofilm by Molecular Dynamics ,” Int. J. Therm. Sci. , 50 ( 5 ), pp. 680 – 685 . 10.1016/j.ijthermalsci.2010.12.002 9 Rifkin , J. , “ XMD—Molecular Dynamics Program ,” http...

...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...