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Molecular Dynamics Studies Of The Adsorption Behavior Of Methyl 3-((2-Mercaptophenyl)Imino)Butanoate As Corrosion Inhibitors On Copper Surface, Jianlin Sun, Sang Xiong, Xudong Yan, Yang Xu
Molecular Dynamics Studies Of The Adsorption Behavior Of Methyl 3-((2-Mercaptophenyl)Imino)Butanoate As Corrosion Inhibitors On Copper Surface, Jianlin Sun, Sang Xiong, Xudong Yan, Yang Xu
The 8th International Conference on Physical and Numerical Simulation of Materials Processing
No abstract provided.
Dislocation Engineering In Novel Nanowire Structures, Christopher Y. Chow, Samuel T. Reeve, Alejandro Strachan
Dislocation Engineering In Novel Nanowire Structures, Christopher Y. Chow, Samuel T. Reeve, Alejandro Strachan
The Summer Undergraduate Research Fellowship (SURF) Symposium
Leveraging defects is a cornerstone of materials science, and has become increasingly important from bulk to nanostructured materials. We use molecular dynamics simulations to explore the limits of defect engineering by harnessing individual dislocations in nanoscale metallic specimens and utilizing their intrinsic behavior for application in mechanical dampening. We study arrow-shaped, single crystal copper nanowires designed to trap and control the dynamics of dislocations under uniaxial loading. We characterize how nanowire cross-section and stacking-fault energy of the material affects the ability to trap partial or full dislocations. Cyclic loading simulations show that the periodic motion of the dislocations leads to …
Nanoscale Phonon Thermal Conductivity Via Molecular Dynamics, Jonathan M. Dunn
Nanoscale Phonon Thermal Conductivity Via Molecular Dynamics, Jonathan M. Dunn
Open Access Theses
Molecular dynamics (MD) simulations provide a useful and simple means of calculating the nanoscale thermal properties of materials, which requires special analysis since the thermal properties of materials change when their dimensions reach the nanoscale. In this research, MD is used to investigate the nanoscale phonon thermal transport of materials that are attracting much interest in the areas of materials science and nuclear physics. In order to evaluate two distinct methods of calculating the thermal conductivity of materials using MD, the simulation methods are first applied to Si. Once an understanding of each simulation method is established, they are then …