Open Access. Powered by Scholars. Published by Universities.®
- Institution
- Publication
- Publication Type
Articles 1 - 3 of 3
Full-Text Articles in Engineering
Structures And Energetics Of Silicon Nanotubes From Molecular Dynamics And Density Functional Theory, Amritanshu Palaria, Gerhard Klimeck, Alejandro Strachan
Structures And Energetics Of Silicon Nanotubes From Molecular Dynamics And Density Functional Theory, Amritanshu Palaria, Gerhard Klimeck, Alejandro Strachan
Gerhard Klimeck
We use molecular dynamics with a first-principles-based force field and density functional theory to predict the atomic structure, energetics, and elastic properties of Si nanotubes. We find various low-energy and low-symmetry hollow structures with external diameters of about 1 nm. These are the most stable structures in this small-diameter regime reported so far and exhibit properties very different from the bulk. While the cohesive energies of the four most stable nanotubes reported here are similar (from 0.638 to 0.697 eV above bulk Si), they have disparate Young's moduli (from 72 to 123 GPa).
Numerical Simulation Of Gas-Phonon Coupling In Thermal Transpiration Flows, Xiaohui Guo, Dhruv Singh, Jayathi Murthy, Alina A. Alexeenko
Numerical Simulation Of Gas-Phonon Coupling In Thermal Transpiration Flows, Xiaohui Guo, Dhruv Singh, Jayathi Murthy, Alina A. Alexeenko
PRISM: NNSA Center for Prediction of Reliability, Integrity and Survivability of Microsystems
Thermal transpiration is a rarefied gas flow driven by a wall temperature gradient and is a promising mechanism for gas pumping without moving parts, known as the Knudsen pump. Obtaining temperature measurements along capillary walls in a Knudsen pump is difficult due to extremely small length scales. Meanwhile, simplified analytical models are not applicable under the practical operating conditions of a thermal transpiration device, where the gas flow is in the transitional rarefied regime. Here, we present a coupled gas-phonon heat transfer and flow model to study a closed thermal transpiration system. Discretized Boltzmann equations are solved for molecular transport …
Structures And Energetics Of Silicon Nanotubes From Molecular Dynamics And Density Functional Theory, Amritanshu Palaria, Gerhard Klimeck, Alejandro Strachan
Structures And Energetics Of Silicon Nanotubes From Molecular Dynamics And Density Functional Theory, Amritanshu Palaria, Gerhard Klimeck, Alejandro Strachan
PRISM: NNSA Center for Prediction of Reliability, Integrity and Survivability of Microsystems
We use molecular dynamics with a first-principles-based force field and density functional theory to predict the atomic structure, energetics, and elastic properties of Si nanotubes. We find various low-energy and low-symmetry hollow structures with external diameters of about 1 nm. These are the most stable structures in this small-diameter regime reported so far and exhibit properties very different from the bulk. While the cohesive energies of the four most stable nanotubes reported here are similar (from 0.638 to 0.697 eV above bulk Si), they have disparate Young's moduli (from 72 to 123 GPa).