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

2009 ◽  
Vol 81 (2) ◽  
pp. 207-228 ◽  
Author(s):  
Jie Sun ◽  
Ya-Ling He ◽  
Wen-Quan Tao
Keyword(s):  
Molecular Dynamics ◽  
Channel Flow ◽  
Scale Effect ◽  
Hybrid Simulation ◽  
Simulation Method ◽  
Nano Channel

Molecular dynamics simulation of a liquid in a complex nano channel flow

2002 ◽  
Vol 14 (3) ◽  
pp. 1146-1153 ◽  
Author(s):  
Xi-Jun Fan ◽  
Nhan Phan-Thien ◽  
Ng Teng Yong ◽  
Xu Diao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Channel Flow ◽  
Dynamics Simulation ◽  
Nano Channel

Flow-induced polymer separation through a nanopore: effects of solvent quality

Soft Matter ◽  
2017 ◽  
Vol 13 (40) ◽  
pp. 7239-7243 ◽  
Author(s):  
Mingming Ding ◽  
Xiaozheng Duan ◽  
Tongfei Shi
Keyword(s):  
Molecular Dynamics ◽  
Lattice Boltzmann ◽  
Hybrid Simulation ◽  
Simulation Method ◽  
Dynamics Model ◽  
Effect Of Solvent ◽  
Solvent Quality ◽  
Polymer Translocation ◽  
Polymer Separation

Using a hybrid simulation method that combines a lattice-Boltzmann approach for the flow and a molecular dynamics model for the polymer, we investigated the effect of solvent quality on the flow-induced polymer translocation through a nanopore.

DENSITY OSCILLATION FROM NANOSCALE TO MACROSCALE

2008 ◽  
Vol 22 (27) ◽  
pp. 2649-2658 ◽  
Author(s):  
X. Y. CHEN ◽  
Y. LIU ◽  
J. M. YANG
Keyword(s):  
Molecular Dynamics ◽  
Channel Flow ◽  
Channel Width ◽  
Density Structure ◽  
Flux Rate ◽  
Confined Fluid ◽  
Threshold Channel ◽  
Micro Channels ◽  
Confined Flow ◽  
Density Oscillation

The effect of channel width on the density structure of confined fluid in the nano-/micro-channels is examined by equilibrium molecular dynamics (EMD) simulation. It was found that the density oscillation occurs near the wall in both cases of the macroscale or nanoscale confined flow. There exists a threshold channel width L threshold , when channel width H<L threshold , density oscillates throughout the channel. When H>L threshold , L threshold is constant and about 5–6 molecular diameter long, and the density becomes uniform beyond this threshold layer. A newly defined ch number may serve to be the parameter to compare similarity in the micro-/nano-scale channel flow. Moreover, the effect of the density oscillation on fluid mass flux rate is examined quantitatively. The result shows that the effect should be considered when the channel width is below 5 molecular diameter.

Femtosecond photoelectron spectroscopy of the I2− anion: A semiclassical molecular dynamics simulation method

1999 ◽  
Vol 110 (8) ◽  
pp. 3736-3747 ◽  
Author(s):  
Victor S. Batista ◽  
Martin T. Zanni ◽  
B. Jefferys Greenblatt ◽  
Daniel M. Neumark ◽  
William H. Miller
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Photoelectron Spectroscopy ◽  
Simulation Method ◽  
Dynamics Simulation

Self-diffusion of lignite/water under different temperatures and pressure: A molecular dynamics study

2016 ◽  
Vol 30 (01) ◽  
pp. 1550253 ◽  
Author(s):  
Xinjian Liu ◽  
Yu Jin ◽  
Congliang Huang ◽  
Jingfeng He ◽  
Zhonghao Rao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Water System ◽  
Simulation Method ◽  
The Self ◽  
Dynamics Simulation ◽  
Low Rank ◽  
Self Diffusion ◽  
Change Mechanism ◽  
Different Temperatures ◽  
Temperature And Pressure

Temperature and pressure have direct and remarkable implications for drying and dewatering effect of low rank coals such as lignite. To understand the microenergy change mechanism of lignite, the molecular dynamics simulation method was performed to study the self-diffusion of lignite/water under different temperatures and pressure. The results showed that high temperature and high pressure can promote the diffusion of lignite/water system, which facilitates the drying and dewatering of lignite. The volume and density of lignite/water system will increase and decrease with temperature increasing, respectively. Though the pressure within simulation range can make lignite density increase, the increasing pressure showed a weak impact on variation of density.

THE "FOLDING" BEHAVIORS OF HOMOPOLYMERS WITH ONE END FIXED

2004 ◽  
Vol 18 (15) ◽  
pp. 2123-2139 ◽  
Author(s):  
BIN XUE ◽  
JUN WANG ◽  
WEI WANG
Keyword(s):  
Molecular Dynamics ◽  
Chain Length ◽  
Conformational Changes ◽  
Canonical Ensemble ◽  
Interaction Strength ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Radius Of Gyration ◽  
Native Conformation ◽  
Collapse Temperature

We study the "folding" behaviors of homopolymers with one end fixed. By using canonical ensemble molecular dynamics simulation method, we observe the conformational changes during folding processes. Long chains collapse to the helical nuclei, then regroup to helix from the free-end to form the compact conformations through the middle stages of helix-like coil and helix-like cone, while short chains do not apparently have the above mentioned middle stages. Through simulated annealing, the native conformation of homopolymer chain in our model is found to be helix. We show the relations between specific heat C v (T) and radius of gyration R g (T) as functions of temperature, chain length and the interaction strength, respectively. We find that these two quantities match well and can be combined to interpret the "folding" process of the homopolymer. It is found that the collapse temperature Tθ and the native-like folding temperature T f do not change with the chain length in our model, however the interaction strength affects the values of Tθ and T f .

scholarly journals Development of a hybrid simulation method for current collection systems, using a real-time multi degree-of-freedom catenary model

2018 ◽  
Vol 84 (867) ◽  
pp. 18-00229-18-00229
Author(s):  
Shigeyuki KOBAYASHI ◽  
Yoshitaka YAMASHITA ◽  
Takayuki USUDA ◽  
David P. STOTEN
Keyword(s):  
Real Time ◽  
Hybrid Simulation ◽  
Simulation Method ◽  
Degree Of Freedom ◽  
Current Collection

scholarly journals Molecular Dynamics Study on the Mechanism of Nanoscale Jet Instability Reaching Supercritical Conditions

2018 ◽  
Vol 8 (10) ◽  
pp. 1714 ◽  
Author(s):  
Qingfei Fu ◽  
Yunxiao Zhang ◽  
Chaojie Mo ◽  
Lijun Yang
Keyword(s):  
Molecular Dynamics ◽  
Growth Rate ◽  
Theoretical Result ◽  
Molecular Model ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Jet Instability ◽  
Subcritical Region ◽  
Thermodynamic Conditions ◽  
Spatio Temporal

This paper investigates the characteristics of a nitrogen jet (the thermodynamic conditions ranging from subcritical to supercritical) ejected into a supercritical nitrogen environment using the molecular dynamics (MD) simulation method. The thermodynamic properties of nitrogen obtained by molecular dynamics show good agreement with the Soave-Redlich-Kwong (SRK) equation of state (EOS). The agreement provides validation for this nitrogen molecular model. The molecular dynamics simulation of homogeneous nitrogen spray is carried out in different thermodynamic conditions from subcritical to supercritical, and a spatio-temporal evolution of the nitrogen spray is obtained. The interface of the nitrogen spray is determined at the point where the concentration of ejected fluid component reaches 50%, since the supercritical jet has no obvious vapor-liquid interface. A stability analysis of the transcritical jets shows that the disturbance growth rate of the shear layer coincides very well with the classical theoretical result at subcritical region. In the supercritical region, however, the growth rate obtained by molecular dynamics deviates from the theoretical result.

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