Hybrid molecular dynamics-continuum simulation for nano/mesoscale channel flows

Yen, Tsu-Hsu; Soong, Chyi–Yeou; Tzeng, P. Y.

doi:10.1007/s10404-007-0202-3

Cited by 32 publications

(57 citation statements)

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“…This will definitely lead to a local uniform velocity in C-P layer and cause deviation in the specific profile. This deviation would not be noticed if the width of the P slice is as large as z C , which is commonly used in the previous literatures [8,18,19,23,24]. However, it will become obvious if the slice width is much smaller as in the present work.…”

Section: Coupling Methods For Overlap Regionmentioning

confidence: 51%

“…For convenience, the notation follows that in Reference [38]. The curve abc is the actual solution, whereas the curve ab c is the results obtained by the coupling scheme in Reference [8], in which the deviation emerges because of the local uniform in C-P layer. The curve ab c indicates the result obtained by our improved scheme, in which the deviation has been greatly eliminated by locally linearizing the constraint force in C-P layer in the form…”

Section: Coupling Methods For Overlap Regionmentioning

confidence: 99%

“…The specific form of this depress force is various in literatures. It can be based on the average pressure [8,19], an arbitrary weigh function [22] or the repulsive part of the L-J potential [27]. For the present work, we choose the first type due to its simplicity in application…”

Section: Coupling Methods For Overlap Regionmentioning

confidence: 99%

“…It is worth mentioning that the interpolation and extrapolation should be carried out to obtain u 4 (t + t P ) for each t P with C solutions at the two nearest time steps. In order to alleviate the relatively high noise-to-ratio and improve the convergent characteristics, Yen et al [8] introduced a novel treatment to Equation (6) by substituting the transient quantities…”

Section: Coupling Methods For Overlap Regionmentioning

confidence: 99%

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Scale effect on flow and thermal boundaries in micro‐/nano‐channel flow using molecular dynamics–continuum hybrid simulation method

Sun

Tao

2009

Numerical Meth Engineering

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SUMMARYThe molecular dynamics (MD)-continuum hybrid simulation method has been developed in two aspects in the present work: (1) The energy equation has been combined into the coupling method in order to obtain the hybrid temperature profile and (2) the coupling method has been improved by the local linearization to obtain a smoother parametric profile. The developed method is primarily validated by analytical solutions and full MD results. Then, it is employed to study the scale effect on the flow and thermal boundaries in micro-/nano-channel flow. The hybrid velocity and temperature profiles are obtained with the channel height (H ) ranging from 60 to 2014 and the solid-liquid coupling ( ) ranging from 0.1 to 50. Scale effect has shown strong influence on the boundaries. Obvious slip characteristics can be found in the profiles, i.e. velocity slip and temperature jump, when H is small and is large. However, the results also show that the profiles can be well predicted to converge to the macroscale non-slip/non-jump analytical solutions when H is large enough, where the effect of can be omitted and the slip characteristics disappear. Correlations of relative slip length, relative temperature jump and pressure gradient with H are fitted from the simulation results.

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Section: Coupling Methods For Overlap Regionmentioning

confidence: 51%

Section: Coupling Methods For Overlap Regionmentioning

confidence: 99%

Section: Coupling Methods For Overlap Regionmentioning

confidence: 99%

Section: Coupling Methods For Overlap Regionmentioning

confidence: 99%

See 2 more Smart Citations

Scale effect on flow and thermal boundaries in micro‐/nano‐channel flow using molecular dynamics–continuum hybrid simulation method

Sun

Tao

2009

Numerical Meth Engineering

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show abstract

“…As shown, the entire fluid domain is decomposed into continuum and particle regions while the hybrid simulation interface (HSI) is used to exchange data between these two regions. A literature review shows that hybrid atomistic-continuum method is mostly used to study near wall effect on fluid flow on micro/nano-scale [31][32][33][34]. Since MD approach is more time consuming, only the flows near solid walls are modeled by particles to minimize the computational cost.…”

Section: Conventional Hybrid Atomistic-continuum Methodsmentioning

confidence: 99%