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Full-Text Articles in Engineering
Defining Interactions Between Deformable Dna Origami And Lipid Bilayers Through Molecular Dynamics Simulation, Zachary A. Loyd
Defining Interactions Between Deformable Dna Origami And Lipid Bilayers Through Molecular Dynamics Simulation, Zachary A. Loyd
Chancellor’s Honors Program Projects
No abstract provided.
Combinatorial Approaches For Effective Design, Synthesis, And Optimization Of Enzyme-Based Conjugates, Jordan Scott Chapman
Combinatorial Approaches For Effective Design, Synthesis, And Optimization Of Enzyme-Based Conjugates, Jordan Scott Chapman
Graduate Theses, Dissertations, and Problem Reports
The specificity and efficiency with which enzymes catalyze selective chemical reactions far exceeds the performance of traditional heterogeneous catalysts that are predominant in industrial applications such as conversion of commodity chemicals to value-added products, fuel cells, and petroleum refinement. Moreover, biocatalysts exhibit exceptionally high product turnover at ambient conditions with little health and environmental burden. These advantageous qualities have led to the prolific use of enzyme catalysis in pharmaceutical, detergents, and food preservation industries wherein their use has greatly reduced waste generation, Unfortunately, the full slate of benefits that enzymes can impart to a broader range of chemical processes is …
Transport Of Water And Ions Through Single-Walled Armchair Carbon Nanotubes: A Molecular Dynamics Study, Michelle Patricia Aranha
Transport Of Water And Ions Through Single-Walled Armchair Carbon Nanotubes: A Molecular Dynamics Study, Michelle Patricia Aranha
Doctoral Dissertations
The narrow hydrophobic interior of a carbon nanotube (CNT) poses a barrier to the transport of water and ions, and yet, unexpectedly, numerous experimental and simulation studies have confirmed fast water transport rates comparable to those seen in biological aquaporin channels. These outstanding features of high water permeability and high solute rejection of even dissolved ions that would typically require a lot of energy for separation in commercial processes makes carbon nanotubes an exciting candidate for desalination membranes. Extending ion exclusion beyond simple mechanical sieving by the inclusion of electrostatics via added functionality to the nanotube bears promise to not …
Self-Consistent Multiscale Modeling In The Presence Of Inhomogeneous Fields, Ruichang Xiong, Rebecca L. Empting, Ian C. Morris, David J. Keffer
Self-Consistent Multiscale Modeling In The Presence Of Inhomogeneous Fields, Ruichang Xiong, Rebecca L. Empting, Ian C. Morris, David J. Keffer
Faculty Publications and Other Works -- Chemical and Biomolecular Engineering
Molecular dynamics (MD) simulations of a Lennard–Jones fluid in an inhomogeneous external field generate steady-state profiles of density and pressure with nanoscopic heterogeneities. The continuum level of mass, momentum, and energy transport balances is capable of reproducing the MD profiles only when the equation of state for pressure as a function of density is extracted directly from the molecular level of description. We show that the density profile resulting from simulation is consistent with both a molecular-level theoretical prediction from statistical mechanics as well as the solution of the continuum-level set of differential equations describing the conservation of mass and …
Self-Consistent Multiscale Modeling In The Presence Of Inhomogeneous Fields, David Keffer
Self-Consistent Multiscale Modeling In The Presence Of Inhomogeneous Fields, David Keffer
David Keffer
Molecular dynamics (MD) simulations of a Lennard–Jones fluid in an inhomogeneous external field generate steady-state profiles of density and pressure with nanoscopic heterogeneities. The continuum level of mass, momentum, and energy transport balances is capable of reproducing the MD profiles only when the equation of state for pressure as a function of density is extracted directly from the molecular level of description. We show that the density profile resulting from simulation is consistent with both a molecular-level theoretical prediction from statistical mechanics as well as the solution of the continuum-level set of differential equations describing the conservation of mass and …