Simulation of surfactant exchange on the surface of single-walled carbon nanotubes (SWCNTs): Insights from Molecular Simulation
Kevin Hinkle, University of Dayton
0000-0002-2269-0431
ACCESS Allocation Request DMR160111
| Abstract: | Single-walled carbon nanotubes (SWCNTs) present novel mechanical, electrical, and optical properties which lend themselves to a range of applications in fields such as molecular, electrochemical, and optical sensors, nanocomposite materials, drug delivery agents, DNA sequencing, and as desalination membranes. However, in order to realize widespread use of this material, researchers must address the polydisperse nature of SWCNTs in terms of size, chirality, and handedness. Many studies have worked to develop post-synthesis sorting techniques to isolate specific SWCNT chiralities in a cost effective and efficient manner that is amenable to scale-up. These approaches typically follow a two-step protocol. The first step involves dispersion of the SWCNTs in aqueous media via use of various surfactants such as sodium dodecyl sulfate (SDS), sodium deoxycholate (DOC) among other bile salts, or single-stranded DNA (ssDNA). Following dispersion, a number of techniques can be applied to separate based on physiochemical properties such as aqueous two-phase extraction. Recent work by our collaborators has uncovered proof of a sharp transition in partition coefficients for dispersed SWCNTs based on the relative concentrations of various surfactants. This transition has been shown to be a function of temperature and SWCNT chirality suggesting that surfactant exchange drives the different partitioning behavior leading to single chirality purification. We hope to use molecular simulations to understand the nature of this transition and how it relates to the conformational and dynamics characteristics of the adsorbed surfactant molecules. | |
Allocations:
| 2021 | TACC Dell/Intel Knights Landing, Skylake System (Stampede2) | 80,000.0 Node Hours |
| 2021 | TACC Long-term tape Archival Storage (Ranch) | 1,000.0 GB |
| The estimated value of these awarded resources is $20,818.00. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources. | ||
| 2018 | TACC Dell/Intel Knights Landing, Skylake System (Stampede2) | 102,000.0 Node Hours |
| 2018 | TACC Long-term tape Archival Storage (Ranch) | 500.0 GB |
| The estimated value of these awarded resources is $26,504.20. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources. | ||
| 2016 | TACC Dell PowerEdge C8220 Cluster with Intel Xeon Phi coprocessors (Stampede) | 127,998.7 Core-hours |
| 2016 | TACC Dell/Intel Knights Landing, Skylake System (Stampede2) | 27,878.0 Node Hours |
| 2016 | TACC Long-term tape Archival Storage (Ranch) | 1,000.0 GB |
| The estimated value of these awarded resources is $9,412.02. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources. | ||
Other Titles:
Click to show/hide prior titles »| Solvation free energy of self-assembled complexes: Using molecular simulation to understand the solvation behavior of ssDNA-wrapped single-walled carbon nanotube complexes |
| Sequence specific binding of single-stranded DNA (ssDNA) with single-walled carbon nanotubes (SWCNTs): An investigation on the effect of SWCNT chirality via replica exchange molecular dynamics simulations |