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Articles 31 - 37 of 37
Full-Text Articles in Physical Chemistry
Ultrafast And Nonlinear Spectroscopy Of Nanomaterials, Rami Anthony Khoury
Ultrafast And Nonlinear Spectroscopy Of Nanomaterials, Rami Anthony Khoury
LSU Doctoral Dissertations
Ultrafast and nonlinear spectroscopies are implemented in the investigation of excited-state dynamics and structural properties of materials and nanomaterials. In the first study, the excited-state dynamics of size-dependent colloidal TiO2-Au nanocomposites are investigated using ultrafast transient absorption spectroscopy. The dynamics corresponding to the plasmon depletion band are characterized by electron-phonon and phonon-phonon coupling lifetimes that are observed to be independent of the gold nanocluster shell thickness. The excited-state dynamics corresponding to the interband transition of gold is also spectrally overlapped with the interfacial electron transfer lifetime, which is shown to decrease as the nanocluster shell thickness increases. In …
Accelerated Broadband Spectra And Attosecond Charge Migration Simulations Using Real-Time Time-Dependent Density Functional Theory, Adam S. Bruner
Accelerated Broadband Spectra And Attosecond Charge Migration Simulations Using Real-Time Time-Dependent Density Functional Theory, Adam S. Bruner
LSU Doctoral Dissertations
In this dissertation, the calculations of light-matter interactions offer insight into the structure and dynamical response of electrons in molecular systems. Such information is useful for characterizing molecules, electronic structure, photochemistry, photomaterials, and a host of other applications. In the first part of this work, simulations of broadband absorption spectra are accelerated by the use of Pad´e approximanants of Fourier Transforms and dipole decomposition. Electronic absorption spectra from valence and core levels are obtained using time-dependent methods and compared to results from established perturbative techniques. In addition, core level absorption spectra are calculated for a nickel porphyrin and shown to …
Investigation Of Structure And Dynamics Of Deep Eutectic Solvent Using Infrared Spectroscopy, Yaowen Cui
Investigation Of Structure And Dynamics Of Deep Eutectic Solvent Using Infrared Spectroscopy, Yaowen Cui
LSU Doctoral Dissertations
Deep Eutectic Solvents (DES) are liquid mixtures prepared from solids. As a new class of green solvents, DES not only share many properties with ionic liquids, such as low volatility, conductivity, tailorable constituents, but also have some advantages over ionic liquids, like easier preparation, safe and inexpensive materials, biodegradability, low toxicity, and excellent solubility. Because of those attractive properties, DES has been studied in many scientific and engineering fields. However, compared with the great number of studies of the application, many questions about structure and dynamics of DES are unanswered. To shed light on the mystery of solvent or solvation …
Innovative Monte Carlo Methods For Sampling Molecular Conformations, Aliasghar Sepehri
Innovative Monte Carlo Methods For Sampling Molecular Conformations, Aliasghar Sepehri
LSU Doctoral Dissertations
Sampling molecular conformations is an important step in evaluating physical, mechanical, hydrodynamic, and optical properties of flexible molecules especially polymers. One powerful method for this purpose is configurational-bias Monte Carlo in which one random segment of a molecule is chosen, all segments toward one random end are removed, and then regrown segment by segment to produce a new geometry to be accepted/rejected according to probability laws. The advantage of this method is the ability to generate acceptable conformations that are favorable for intra- and intermolecular energies to save computational costs. However, when there are several interdependent energetic terms, trial generation …
Coupled Plasmon/Molecule Dynamics Near Core-Shell Nanoparticles: Synthesis, Ultrafast Characterization, And Quantum/Classical Modeling, Holden Tyler Smith
Coupled Plasmon/Molecule Dynamics Near Core-Shell Nanoparticles: Synthesis, Ultrafast Characterization, And Quantum/Classical Modeling, Holden Tyler Smith
LSU Doctoral Dissertations
In this dissertation, the resonance coupling of chromaphoric dyes adsorbed on the surface of plasmonic nanoparticles (NPs) are investigated using a combined theoretical and experi- mental approach. Colloidal gold, gold-silver core-shell, silver-gold core-shell, and gold-silver- gold core-shell-shell NPs are considered. These NPs are thiolated with mercaptosuccinic acid, and malachite green dyes are adsorbed to the surface of the nanoparticle (NP) via elec- trostatic interactions. Second harmonic generation is used to determine the surface to the isotherm of the molecular dyes to the colloidal nanoparticle surface. Adsorption isotherms show that the SHG intensity increases as the concentration of dye increases, reaching …
Nanoparticle-Based Drug-Delivery Systems Studied By Second Harmonic Generation, Raju Ram Kumal
Nanoparticle-Based Drug-Delivery Systems Studied By Second Harmonic Generation, Raju Ram Kumal
LSU Doctoral Dissertations
Second harmonic generation (SHG) is used to study different types of colloidal nanoparticle drug-delivery systems. The surface charge density, electrostatic surface potentials, and ion adsorptions of 50 nm colloidal gold nanoparticle samples coated with mercaptosuccinic acid are determined using SHG measurements under varying NaCl and MgCl2 concentrations in water. Numerical solutions to the spherical Poisson-Boltzmann equation are fit to the SHG results to account for the nanoparticle surface curvature and ion adsorption to the Stern layer interface, showing excellent agreement with electrophoretic mobility measurements. In another study, nanoparticles of gold, silver and polystyrene are functionalized with microRNA using a …
Characteristic Length Scales Of The Secondary Relaxations In Glass-Forming Glycerol, Sudipta Gupta, Eugene Mamontov, Niina Jalarvo, Laura Stingaciu, Michael Ohl
Characteristic Length Scales Of The Secondary Relaxations In Glass-Forming Glycerol, Sudipta Gupta, Eugene Mamontov, Niina Jalarvo, Laura Stingaciu, Michael Ohl
Faculty Publications
We investigate the secondary relaxations and their link to the main structural relaxation in glass-forming liquids using glycerol as a model system. We analyze the incoherent neutron scattering signal dependence on the scattering momentum transfer, Q , in order to obtain the characteristic length scale for different secondary relaxations. Such a capability of neutron scattering makes it somewhat unique and highly complementary to the traditional techniques of glass physics, such as light scattering and broadband dielectric spectroscopy, which provide information on the time scale, but not the length scales, of relaxation processes. The choice of suitable neutron scattering techniques depends …