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Full-Text Articles in Engineering
Molecular Dynamics Simulations Of Interaction Of Dna Nucleotides And Lignin Oligomers With Small Molecules And Interfaces, Xinjie Tong
LSU Doctoral Dissertations
Molecular dynamics (MD) simulations of interaction of DNA nucleotides with self-assembled monolayers (SAMs) provide valuable information that is critical to the development of a new DNA sequencing technique. We investigated the interactions and transport characteristics of mononucleotides moving through nanoslits with SAMs-covered surfaces. Our simulations focused on nanoslits in which the walls were composed of three different types of SAMs: methylformyl terminated, methyl terminated, and phenoxy terminated. The results demonstrated that the phenoxy terminated surfaces have the shortest required nanoslits length for nucleotides separation.
Using MD simulations, we also investigated the interaction of mono-lignin and oligo-lignols with lipid bilayers and …
Combined Molecular Dynamics And Phase Field Simulation Of Crystal Melt Interfacial Properties And Microstructure Evolution During Rapid Solidification Of Ti-Ni Alloys, Sepideh Kavousi
LSU Doctoral Dissertations
Phase field method has become a popular tool to investigate the microstructure evolution during the solidification. Quantitative predictions using this method is still limited, and in this dissertation, we try to study this problem from different perspectives.
Most of the phase field models consider the solid-liquid interface to be in local equilibrium. Solidification during some manufacturing processes like selective laser melting, and electron beam additive manufacturing is rapid and far from equilibrium which can result in supersaturated solid solutions, segregation-free crystals, or metastable phases. Before obtaining any conclusions from the phase field simulations, we must know the answer for “which …