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