Molecular Dynamics Research Of Diatomic Molecular In Nanochannel

The appearance and development of Micro Electro Mechanical System (MEMS)are the result of the cross application between fine-processing technique andnanotechnology. Size effect is one of most important problem which restrict thedevelopment of MEMS, because that the size of that is nano-scale. Especially, there area lot of MEMS which apply the mechanisms of flow directly or indirectly. So, studieson the mechanisms of flow in nano-scale have been one of the most important issues.Because of the existence of size effect, the MD method that base on the model ofmolecules gain popularity at the studies on the mechanisms of flow in nano-scale.Molecular dynamics (MD) is employed in this dissertation to simulate the featuresof diatomic molecules flow in nano-channel. The model of flow used in this dissertationis Couette flow. Firstly, in this dissertation, we have studied the features of numberdensity and velocity slip of diatomic molecular flow in different wettability coefficientsand temperatures. The result of our studies shows that there is oscillation of numberdensity, which is mainly affected by the distance relative to the solid wall. Themagnitude of number density oscillation is negative correlation to the distance, ispositive correlation to wettability coefficient, and is negative correlation to thetemperature. on the another hand, velocity slip is negative correlation to wettabilitycoefficient and temperature. Secondly, in this dissertation, we have simulated the effectof different amplification coefficients and translational coefficients on diatomicmolecular flow in nano-channel. Results of our studies show that the amplificationcoefficient of position function is positive correlation to number density, however, isnegative correlation to the velocity. On the other hand, the translational coefficient ofposition function is negative correlation to number density; however, is positivecorrelation to velocity slip.