Engineering Commons^™

Molecular Dynamics Simulation Of The Structure, Dynamics And Crystallization Of Ionic Liquids Under Confinement And Low Temperature, Xiaoxia He

LSU Doctoral Dissertations

Ionic liquids (ILs) have sparked widespread interest due to their peculiar properties and the resulting possibility of manifold applications. In this dissertation, molecular dynamics (MD) simulations have been used to elucidate the dynamics, structure and crystallization of ionic liquids in the bulk and confinement. First we studied the properties of the ILs [dmim+][Cl-] and [emim+][NTf2-] when they are confined inside nanomaterials such as CMK-3, CMK-5 and an isolated amorphous carbon nanopipe (ACNP). The results indicate that the ions of the ILs form different layers inside these nanomaterials and their dynamics are slower due to the confinement. We also found significant …

Molecular Dynamics Simulation Study Of Single Dna Nucleotides Transport Through Nanoslits, Kai Xia

LSU Doctoral Dissertations

There is potential for flight time based DNA sequencing involving disassembly into individual nucleotides which would pass through a nanochannel with 2 or more detectors. Molecular dynamics simulation of electrophoretic motion of single DNA nucleotides through 3 nm wide hydrophobic slits was performed. Electric field strength (E) varied from 0.0 to 0.6 V/nm. Slit walls were smooth or had a roughness similar to nucleotide size. Multiple nucleotide-wall adsorptions occurred. The electric field did not influence the nucleotide adsorption and desorption mechanism for E ¡Ü 0.1 V/nm, but influenced nucleotide orientation relative to the field direction. The nucleotide-wall interactions differed due …

Molecular Dynamics Simulation Studies Of Interaction Of Amphiphilic Molecules With Lipid Bilayers, Jieqiong Lin

LSU Doctoral Dissertations

We use molecular dynamics simulations to investigate the behavior of various amphiphilic molecules in aqueous solutions in the presence of vitamin E or lipid bilayers. Our research studies focus on two molecular systems. First, we investigate the effect of DMSO on structural properties of DMPC bilayers and calculate bilayers permeability coefficients for both water and DMSO molecules at low DMSO concentration. The simulations show that the increase of DMSO concentration in solution leads to an increase of the permeability of water through the bilayers. The permeability increase might explain the unusual ability of DMSO, even at relatively low concentrations, to …

Molecular Dynamics Simulation Studies Of Surface-Stress Effects In Metallic Nanostructures, Jijun Lao

LSU Doctoral Dissertations

Using molecular dynamics (MD) simulations we investigate the surface-stress-induced structural transformations and pseudoelastic behavior in palladium (Pd) crystalline nanowires. For a <100> initial crystal orientation our studies indicate that the surface stress can cause Pd nanowires to spontaneously undergo structural changes with characteristics that are determined by the wire cross-sectional area. Specifically, when the cross-sectional area is below 2.18nm x 2.18nm the wire changes spontaneously its crystal structure from the initial fcc structure to a body-centered-tetragonal (bct) structure. In wires of larger cross-sectional area (i.e., 2.57nm x 2.57nm) the structural transformation is achieved via a spontaneous lattice reorientation leading to an …

The Effect Of Anisotropic Surface Energy On The Stability Of Micro And Nano Wires, Ping Du

LSU Doctoral Dissertations

A liquid thread of radius R will break up into drops if the axial wavelength of the surface perturbation L > 2πR. If L < 2πR, the thread is stable and will remain intact. This is Rayleigh’s stability criterion based on a continuum model. We use molecular dynamics to simulate the evolution of Lennard-Jones liquid threads with equilibrium radius R = 2.3-6.6, where R has been non-dimensionalized by the distance at which the Lennard-Jones potential equals zero. We find that if R is fixed, the wavelength L is bounded by L_min and L_max. For L > L_max the thread always breaks up and stays as drops, and for L < L_min the thread remains intact. However, for L_min < L < L_max, the thread oscillates continuously among several shapes. The appearance of various shapes can be explained by the energy fluctuation of the system.

We also simulate the evolution of Lennard-Jones nanowires with equilibrium radius R = 1.57, 2.58, 3.59, and 4.60 by molecular dynamics. The wires …

Morphological Evolution And Instabilities Of Solid Thin Films And Wires, Wanxi Kan

LSU Doctoral Dissertations

This dissertation can be divided into four parts. In part I (Chapter 2), the diffusion controlled growth of multiple compound phases is studied with the nonlinear Kirkendall effect included. This part analyzes the growth of N compound phases. The method of finding intrinsic diffusion coefficients from only the positions of interfaces is found for two layers. In addition, the asymptotic analysis valid for small concentration gradients is applied to the “multi-foil” method of measuring intrinsic diffusion coefficients and yields an analytic solution for the displacement curve. A bounded solid film on a substrate can breakup from the edge into islands …