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Keywords: molecular dynamics
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Journal Articles
Publisher: ASME
Article Type: Research Papers
J. Appl. Mech. May 2024, 91(5): 051002.
Paper No: JAM-23-1412
Published Online: January 8, 2024
... 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...
Journal Articles
Publisher: ASME
Article Type: Research Papers
J. Appl. Mech. February 2024, 91(2): 021003.
Paper No: JAM-23-1251
Published Online: October 16, 2023
... 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...
Journal Articles
Publisher: ASME
Article Type: Research Papers
J. Appl. Mech. December 2021, 88(12): 121008.
Paper No: JAM-21-1318
Published Online: August 24, 2021
...@staff.shu.edu.cn Contributed by the Applied Mechanics Division of ASME for publication in the J ournal of A pplied M echanics . 26 07 2021 11 08 2021 11 08 2021 24 08 2021 continuous directional motion thermophoresis BN/C heterojunction molecular dynamics analytical model...
Journal Articles
Publisher: ASME
Article Type: Research Papers
J. Appl. Mech. October 2021, 88(10): 101005.
Paper No: JAM-21-1174
Published Online: June 11, 2021
...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...
Includes: Supplementary data
Journal Articles
Publisher: ASME
Article Type: Research Papers
J. Appl. Mech. December 2020, 87(12): 121009.
Paper No: JAM-20-1411
Published Online: September 17, 2020
... 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...
Includes: Supplementary data
Journal Articles
Publisher: ASME
Article Type: Research Papers
J. Appl. Mech. December 2020, 87(12): 121002.
Paper No: JAM-20-1357
Published Online: September 16, 2020
... 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...
Journal Articles
Publisher: ASME
Article Type: Research-Article
J. Appl. Mech. September 2019, 86(9): 091006.
Paper No: JAM-19-1173
Published Online: June 27, 2019
... 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...
Journal Articles
Publisher: ASME
Article Type: Research-Article
J. Appl. Mech. December 2017, 84(12): 121001.
Paper No: JAM-17-1485
Published Online: September 22, 2017
.... 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...
Journal Articles
Journal Articles
Publisher: ASME
Article Type: Research-Article
J. Appl. Mech. November 2013, 80(6): 061010.
Paper No: JAM-12-1507
Published Online: August 19, 2013
... 2013 Fragmentation mechanisms of peptide assemblies under shock deformation are studied using molecular dynamics simulations and are found to depend strongly on the relative magnitude of the shock front radius to the fibril length and the ratio of the impact energy to the fibril cohesive energy...
Journal Articles
Publisher: ASME
Article Type: Research-Article
J. Appl. Mech. July 2013, 80(4): 040901.
Paper No: JAM-12-1464
Published Online: May 31, 2013
... 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...
Journal Articles
Publisher: ASME
Article Type: Research-Article
J. Appl. Mech. July 2013, 80(4): 040902.
Paper No: JAM-12-1578
Published Online: May 31, 2013
... 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...
Journal Articles
Publisher: ASME
Article Type: Research-Article
J. Appl. Mech. July 2013, 80(4): 040905.
Paper No: JAM-13-1017
Published Online: May 31, 2013
... solutions. Based on the numerical results, approximate formulas for the center deflection and center strain are suggested. In comparison with molecular dynamics simulations of nanoscale graphene bubbles, it is found that the continuum plate theory is suitable only within the limit of linear elasticity...