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Full-Text Articles in Mechanical Engineering
Coarse-Grained Dynamically Accurate Simulations Of Ionic Liquids At Vacuum-Interface, Tyler D. Stoffel
Coarse-Grained Dynamically Accurate Simulations Of Ionic Liquids At Vacuum-Interface, Tyler D. Stoffel
Theses and Dissertations--Mechanical Engineering
Ionic liquids, possessing improved properties in many areas of technical application, are excellent candidates as components in development of next-generation technology, including ultra-high energy batteries. If they are thus applied, however, extensive interfacial analysis of any selected ionic configuration will likely be required. Molecular dynamics (MD) provides an advantageous route by which this may be accomplished, but can fall short in observing some phenomena only present at larger time/length scales than it can simulate. Often times this is approached by coarse-graining (CG), with which scope of simulation can be significantly increased. However, coarse-grained MD systems are generally known to produce …
Modal Phonon Transport Across Interfaces By Non-Equilibrium Molecular Dynamics Simulation, Yang Zhong, Tianli Feng, Xiulin Ruan
Modal Phonon Transport Across Interfaces By Non-Equilibrium Molecular Dynamics Simulation, Yang Zhong, Tianli Feng, Xiulin Ruan
The Summer Undergraduate Research Fellowship (SURF) Symposium
Phonons represent the quantization of lattice vibration, responsible for heat transfer in semiconductors and dielectrics. Phonon heat conduction across interfaces is crucially important for the thermal management of real-life devices such as smartphones, electric vehicles, and satellites. Although recent studies have broadly investigated spectral phonon contribution to lattice thermal conductivity, the mechanism of phonon modal transport across interfaces is still not well-understood. Previous models, including the acoustic mismatch model (AMM) and diffuse mismatch model (DMM), only consider elastic process while neglecting inelastic phonon contributions. Herein, we employ spectral Non-Equilibrium Molecular Dynamics Simulation (NEMD) to probe the temperature and heat flux …
Experimental And Molecular Dynamics Investigation Into The Amphiphilic Nature Of Sulforhodamine B, Baris E. Polat, Shangchao Lin, Jonathan D. Mendenhall, Brett Vanveller, Robert Langer, Daniel Blankschtein
Experimental And Molecular Dynamics Investigation Into The Amphiphilic Nature Of Sulforhodamine B, Baris E. Polat, Shangchao Lin, Jonathan D. Mendenhall, Brett Vanveller, Robert Langer, Daniel Blankschtein
Brett VanVeller
Sulforhodamine B (SRB), a common fluorescent dye, is often considered to be a purely hydrophilic molecule, having no impact on bulk or interfacial properties of aqueous solutions. This assumption is due to the high water solubility of SRB relative to most fluorescent probes. However, in the present study, we demonstrate that SRB is in fact an amphiphile, with the ability to adsorb at an air/water interface and to incorporate into sodium dodecyl sulfate (SDS) micelles. In fact, SRB reduces the surface tension of water by up to 23 mN/m, and the addition of SRB to an aqueous SDS solution induces …
Unsteady Nanoscale Thermal Transport Across A Solid-Fluid Interface, Ganesh Balasubramanian, Soumik Banerjee, Ishwar K. Puri
Unsteady Nanoscale Thermal Transport Across A Solid-Fluid Interface, Ganesh Balasubramanian, Soumik Banerjee, Ishwar K. Puri
Ganesh Balasubramanian
We simulate unsteady nanoscale thermal transport at a solid-fluidinterface by placing cooler liquid-vapor Ar mixtures adjacent to warmer Fe walls. The equilibration of the system towards a uniform overall temperature is investigated using nonequilibrium molecular dynamics simulations from which the heat flux is also determined explicitly. The Ar–Fe intermolecular interactions induce the migration of fluid atoms into quasicrystallineinterfacial layers adjacent to the walls, creating vacancies at the migration sites. This induces temperature discontinuities between the solidlikeinterfaces and their neighboring fluid molecules. The interfacial temperature difference and thus the heat flux decrease as the system equilibrates over time. The averaged interfacial …