Open Access. Powered by Scholars. Published by Universities.®
Articles 1 - 4 of 4
Full-Text Articles in Engineering
Aggregation Dynamics Of Bulk Nanoparticle Haloing Systems And The Influence Of Non-Ambient Temperatures., Marzieh Moradi
Aggregation Dynamics Of Bulk Nanoparticle Haloing Systems And The Influence Of Non-Ambient Temperatures., Marzieh Moradi
Electronic Theses and Dissertations
One of the methods of assembling colloids into 3D crystal structures is through the use of nanoparticle haloing. Nanoparticle haloing is a stabilization mechanism in binary particle suspensions possessing both a size and charge asymmetry, with which the nanoparticles aid in the bulk suspension’s stability. By altering the volume fractions of nanoparticles, it is possible to control the effective repulsion between the microparticles. Understanding the colloidal interactions and aggregate crystallinity as a function of nanoparticle concentration, temperature, and time are key challenges in developing future materials and designing crystalized 3D colloidal systems. In this study, we investigated the effect of …
Mapping Three Dimensional Interactions Between Biomolecules And Electric Fields., Joseph Patrick Brian P.E.
Mapping Three Dimensional Interactions Between Biomolecules And Electric Fields., Joseph Patrick Brian P.E.
Electronic Theses and Dissertations
Electroporation is a technique that induces the formation of open pores in cell membranes by the application of an electric field. Electroporation is widely practiced in research and clinical work for transfection of genetic sequences and drug molecule transport through the membrane barrier. However, a full theoretical explanation of the molecular mechanisms and thermodynamics responsible for pore formation, structure, and longevity does not yet exist. Advances in molecular dynamics simulations have enabled theoretical studies of electroporation with previously unobtainable fidelity spanning biologically relevant timescales. All-atom simulations utilizing the recently developed method of computational electrophysiology demonstrate that pore size correlates to …
Enhancing Performance Of Ionic Liquid Property Prediction With Molecular Dynamics., Trisha H. Patel
Enhancing Performance Of Ionic Liquid Property Prediction With Molecular Dynamics., Trisha H. Patel
Electronic Theses and Dissertations
Molecular dynamics have been used to predict thermodynamic and transport properties of eight room-temperature ionic liquids. Simulation parameters including box size and van der Waals cutoffs were varied. The density, heat capacity, and self-diffusion coefficients of the ionic liquids were computed and compared to experimental data and to previously published simulations. Predicted properties were generally close to their experimentally observed values. It was determined that the prediction of ionic liquid properties via molecular dynamics simulations could be accelerated several-fold by using less stringent integration parameters and smaller simulation sizes. The properties of density and heat capacity did not change significantly …
Sum Frequency Generation Spectroscopy Of Simulated Protein Secondary Structures., Andrew J. Adams
Sum Frequency Generation Spectroscopy Of Simulated Protein Secondary Structures., Andrew J. Adams
Electronic Theses and Dissertations
Sum frequency generation (SFG) spectroscopy is an experimental technique for differentiating between various conformations and orientations of interfacial proteins. Combining a theoretical framework for SFG with molecular dynamics (MD) simulations provides a powerful tool for studying systems containing interfacial proteins with applications in cell transport, biofilms, and fermentation processes. Roeters’ method was used to calculate theoretical SFG responses for a variety of individual α-helix and β-sheet peptide secondary structures simulated using MD. Results show how the shape and locations of SFG amide I responses change with differences in hydrogen bonding patterns, peptide orientations, and SFG polarization combinations. The data presented …