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- FREQUENCY GENERATION SPECTROSCOPY; GENERALIZED GRADIENT APPROXIMATION; MOLECULAR-DYNAMICS SIMULATIONS; GRAPHITE OXIDE; VIBRATIONAL SPECTROSCOPY; THEORETICAL-ANALYSIS; ORGANIC POLLUTANTS; VAPOR INTERFACE; DILUTE HOD; ACID (1)
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- Solid acid catalyst; aluminum bromide; DRIFTS; TPD; NMR; isomerization; SOLID ACID; LEWIS-ACIDS; CHLORIDE; ALKYLATION; MCM-41; TETRAHYDROPYRANYLATION; ISOMERIZATION; EFFICIENT; HALIDES; METHYL (1)
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Articles 1 - 8 of 8
Full-Text Articles in Chemistry
Structure And Dynamics Of Phospholipid Vesicles And The Dependence On Nanoscale Interactions With Molecules Of Varying Complexity, Lakshapathy Widanelage Judith Upeka De Mel
Structure And Dynamics Of Phospholipid Vesicles And The Dependence On Nanoscale Interactions With Molecules Of Varying Complexity, Lakshapathy Widanelage Judith Upeka De Mel
LSU Doctoral Dissertations
In this dissertation, molecular interactions and changes imposed by nano-scale structures on phospholipid vesicles were investigated. 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC) large unilamellar vesicles (LUVs) were used as the model system. Understanding changes of the bilayer structure, interfacial properties, lipid dynamics, and self-assembly, allows bridging relationships between biological cell membrane structure and dynamics to cellular functionalities. For example, membrane curvature changes are linked to membrane protein functions, although the exact mechanisms of control are not yet understood. Moreover, the knowledge gained from vesicle models allows exploring novel strategies for drug delivery applications. To achieve this, DOPC LUVs were synthesized and characterized by a …
Computational Investigations Of Battery Electrolytes, Ke Li
Computational Investigations Of Battery Electrolytes, Ke Li
LSU Doctoral Dissertations
In this dissertation, the structure and dynamics of battery electrolytes were investigated using atomistic molecular dynamics (MD) simulations. Battery electrolytes play a key role in transporting ions between the cathode and anode. The chemical stability and ionic conductivity of electrolytes influence battery performance. In order to design better electrolytes, one needs an understanding of the relationship between electrolyte structure, dynamics, and bulk properties. To bridge the gap between the macroscopic phenomenon and the hidden molecular physics, in the first project we focused on probing an ether-based electrolyte, chosen for its relevance in sodium-based batteries. Through studying the impact of concentration …
Adsorption And Reconfiguration Of Amphiphiles At Silica-Water Interfaces: Role Of Electrostatic Interactions, Van Der Waals Forces And Hydrogen Bonds, Yao Wu
LSU Doctoral Dissertations
The ability to explore and predict metastable structures of hybrid self-assemblies is of central importance for the next generation of advanced materials with novel properties. As compared to their thermodynamically stable forms, the kinetically stabilized materials show improved functionality potentially over their stable counterparts. The self-assembly processes usually originate from weak intermolecular interactions, involving a dynamic competition between attractive and repulsive interactions. These weak forces, including van der Waals (vdW), electrostatic interaction and the hydrogen bonding (H-bonding), can be tuned by external stimuli, e.g., confinement, temperature and ionization, and consequently driving hybrid materials into different configurations. It is challenging to …
Effect Of Oxidation Level On The Interfacial Water At The Graphene Oxide-Water Interface: From Spectroscopic Signatures To Hydrogen-Bonding Environment, Rolf David, Aashish Tuladhar, Le Zhang, Christopher Arges, Revati Kumar
Effect Of Oxidation Level On The Interfacial Water At The Graphene Oxide-Water Interface: From Spectroscopic Signatures To Hydrogen-Bonding Environment, Rolf David, Aashish Tuladhar, Le Zhang, Christopher Arges, Revati Kumar
Faculty Publications
The interfacial region of the graphene oxide (GO)-water system is nonhomogenous due to the presence of two distinct domains: an oxygen-rich surface and a graphene-like region. The experimental vibrational sum-frequency generation (vSFG) spectra are distinctly different for the fully oxidized GO-water interface as compared to the reduced GO-water case. Computational investigations using ab initio molecular dynamics were performed to determine the molecular origins of the different spectroscopic features. The simulations were first validated by comparing the simulated vSFG spectra to those from the experiment, and the contributions to the spectra from different hydrogen bonding environments and interfacial water orientations were …
Second Harmonic Generation Spectroscopy And Microscopy Of Liposomes, Nanoparticles, And Cells, Prakash Hamal
Second Harmonic Generation Spectroscopy And Microscopy Of Liposomes, Nanoparticles, And Cells, Prakash Hamal
LSU Doctoral Dissertations
Second harmonic generation (SHG) is used to investigate the factors that impact nanoparticle-based drug-delivery applications. In the first study, molecular adsorption and transport kinetics of a positively-charged dye, malachite green isothiocyanate (MGITC), is characterized at the surface of different colloidal liposomes in water using SHG spectroscopy. The molecular interactions of MGITC is compared to our previous investigations with malachite green (MG). In comparison to MG, MGITC demonstrates stronger adsorption and faster transport through lipid membranes. Correspondingly, the SHG experimental results are in excellent agreement with the molecular dynamics (MD) simulations results. A key finding illustrates the importance of functional groups, …
Probing The Surface Acidity Of Supported Aluminum Bromide Catalysts, Md Ashraful Abedin, Swarom Kanitkar, Nitin Kumar, Zi Wang, Kunlun Ding, Graham Hutchings, James J. Spivey
Probing The Surface Acidity Of Supported Aluminum Bromide Catalysts, Md Ashraful Abedin, Swarom Kanitkar, Nitin Kumar, Zi Wang, Kunlun Ding, Graham Hutchings, James J. Spivey
Faculty Publications
Solid acid catalysis is an important class of reactions. The principal advantages of solid acid catalysts as compared to their corresponding fluid acids include minimal waste and ease of product separation. One type of these catalysts is based on aluminum bromide (Al2Br6), which is a stronger Lewis acid than Al2Cl6. In this report, Al(2)Br(6)is grafted on commercial mesoporous silica (CMS), SBA-15 and silica gel to create a solid catalyst similar to the silica-supported Al(2)Cl(6)superacid. These supported Al(2)Br(6)catalysts were characterized by NH3-Temperature Programmed Desorption (TPD), pyridine Diffuse Reflectance for Infrared Fourier Transform Spectroscopy (DRIFTS) and Magic Angle Spinning Nuclear Magnetic Resonance …
Solvation Structures And Dynamics Of Small Molecules: Experimental And Computational Studies Using Carbonyl Vibrational Modes As Probe, Xiaoliu Zhang
Solvation Structures And Dynamics Of Small Molecules: Experimental And Computational Studies Using Carbonyl Vibrational Modes As Probe, Xiaoliu Zhang
LSU Doctoral Dissertations
Solutions are ubiquitous in both the global environment and the human body, and play a significant role in scientific research and industrial production. The structures and dynamics of solutions have been studied for centuries. However, conventional experimental methods, whose intrinsic measuring time is on the order of nanoseconds to microseconds, could not detect the fast dynamics taking place in the solution on the timescale of femto- and pico-second. In this dissertation, the ultrafast two-dimensional infrared (2DIR) spectroscopy was applied to characterize the structure and dynamics in three different types of solutions on the sub-picosecond timescale. Linear Fourier transform infrared spectroscopy …
Behavior Of Iron Species And Free Radicals In Ambient Pm2.5 And Pm Surrogates, Cholena Russo Ren
Behavior Of Iron Species And Free Radicals In Ambient Pm2.5 And Pm Surrogates, Cholena Russo Ren
LSU Doctoral Dissertations
Air pollution, consisting of ambient particulate matter (PM), has been a rising health concern to the public. PM contains free radicals and have been known to damage human cells; however, their free radical chemistry is not well understood. This study utilized various vacuum and/or heat treatments to study free radical behavior in PM2.5 (particulate matter with an aerodynamic diameter of 2.5 mm or less) and PM surrogates and simulated sunlight effects on PM2.5. To mimic PM, iron-silica catalysts (i.e. PM surrogates) were synthesized and real-world ambient PM2.5 was selected. The free radicals in PM2.5 …