... are analytically derived, and the effect of the device attributes on the device transport performance is discussed. In addition, molecular dynamics simulations for a typical device of a graphene sheet transported on a silver beam are conducted to verify the analytical results. The proposed design provides...

... conditions have been minimally understood. In our study, we systematically investigate the dynamic failure mechanisms and quantify the impact resistance of NFC thin films with DFB architecture by leveraging previously developed coarse-grained models and ballistic impact molecular dynamics simulations. We...

... heterojunction nanotube. The mechanism revealed in the present study may be useful in designing novel devices for energy conversion and directional transportation. To confirm our speculation, molecular dynamics (MD) simulations are performed on a double-walled system which consists of an outer BN/C...

...M. A. N. Dewapriya; R. E. Miller We conducted large-scale molecular dynamics (MD) simulations of shock wave propagation and spallation in amorphous polyurethane and polyurea. First, we computed the shock Hugoniot of the polymers using the multiscale shock technique and compared them with available...

... simulated the impact tests of multilayer aluminum-polyurea nanostructures using molecular dynamics (MD). Our simulations demonstrate that the ballistic limit velocity (V 50 ) and the specific penetration energy of the multilayers and aluminum nanofilms are significantly higher than the experimentally...

... rubbing tests is necessary to improve the wear-rate of PDA/PTFE thin films. In this study, we use density functional theory (DFT) and molecular dynamics (MD) simulations to investigate the adhesive properties and interface deformation mechanisms between PDA and PTFE molecules. Steered molecular dynamics...

... is applicable at both micro- and nanoscales. To present the validity and accuracy of the model, the proposed model is applied into the coarse-grained molecular dynamics simulation of graphene blister, and the simulation results agree well with experimental observations from the graphene blister test, indicating...

.... 05 09 2017 08 09 2017 thermal fluctuations molecular dynamics grain boundaries statistical mechanics Imagine a two-dimensional (2D) fluid or solid membrane 2 in thermal equilibrium. Macroscopically, the membrane may appear to be flat or smooth, but it exhibits undulations...

.... J. , and Wainwright , T. E. , 1959 , “ Studies in Molecular Dynamics. 1. General Method ,” J. Chem. Phys. , 31 ( 2 ), pp. 459 – 466 . 10.1063/1.1730376 [9] Branício , P. S. , and Rino , J.-P. , 2000 , “ Large Deformation and Amorphization of Ni Nanowires Under Uniaxial Strain...

... From Atomistic Simulations ,” J. Comput. Chem. , 24 ( 13 ), pp. 1624 – 1636 . 10.1002/jcc.10307 [32] Arkhipov , A. , Freddolino , P. L. , Imada , K. , Namba , K. , and Schulten , K. , 2006 , “ Coarse-Grained Molecular Dynamics Simulations of a Rotating Bacterial Flagellum...

... Elastic waves propagating in graphene nanoribbons were studied using both continuum modeling and molecular dynamics simulations. The Mindlin's plate model was employed to model the propagation of interior waves of graphene, and a continuum beam model was proposed to model the propagation of edge waves...

... interaction for nanoscale graphene bubbles subject to relatively low pressures. graphene molecular dynamics van der waals interactions Nanoscale graphene bubbles were observed when mechanically exfoliated graphene flakes were deposited on a SiO 2 /Si substrate and subjected to irradiation...

... 2012 04 02 2013 10 04 2013 Molecular dynamics simulations are performed to investigate the effect of surface energy on equilibrium configurations and self-collapse of carbon nanotube bundles. It is shown that large and reversible volumetric deformation of such bundles can be achieved...