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Full-Text Articles in Nanoscience and Nanotechnology

Halloysite Clay Nanotubes For Controlled Delivery Of Chemically Active Agents, Elshard Abdullayev Oct 2010

Halloysite Clay Nanotubes For Controlled Delivery Of Chemically Active Agents, Elshard Abdullayev

Doctoral Dissertations

In this work we explored the capabilities of halloysite nanotubes as capsules for encapsulation and controlled delivery of the chemically and biologically active substances. Halloysite is a two-layered aluminosilicate which has a predominantly hollow tubular structure in the submicron range and is chemically similar to kaolinite [1, 2].

In the first section of this work, we analyzed the structure of the halloysite nanotubes as well as its capability to encapsulate and deliver biologically and chemically active agents, similarities and differences between release characteristics of different agents and how these differences relate with their chemical structure. Models were used to describe ...


Molecular Simulations Of Adsorption And Diffusion In Metal-Organic Frameworks (Mofs), Ruichang Xiong May 2010

Molecular Simulations Of Adsorption And Diffusion In Metal-Organic Frameworks (Mofs), Ruichang Xiong

Doctoral Dissertations

Metal-organic frameworks (MOFs) are a new class of nanoporous materials that have received great interest since they were first synthesized in the late 1990s. Practical applications of MOFs are continuously being discovered as a better understanding of the properties of materials adsorbed within the nanopores of MOFs emerges. One such potential application is as a component of an explosive-sensing system. Another potential application is for hydrogen storage.

This work is focused on tailoring MOFs to adsorb/desorb the explosive, RDX. Classical grand canonical Monte Carlo (GCMC) and molecular dynamic (MD) simulations have been performed to calculate adsorption isotherms and self-diffusivities ...


Analysis Of Conjugated Polymer Nanotubules Formed By Template Wetting Nanofabrication, Steven D. Bearden Jr. Apr 2010

Analysis Of Conjugated Polymer Nanotubules Formed By Template Wetting Nanofabrication, Steven D. Bearden Jr.

Doctoral Dissertations

Semiconducting and optoelectric conjugated polymers have potential in micro and nano-electronic applications. Their widely tunable physical conformations and orientations make these polymers ideal material for engineering small scale devices. The polymers have been incorporated into several electronic devices including light-emitting diodes, solar cells, and field-effect transistors. Widespread adoption of these materials will not be a reality until the issues of poor device performance, short lifespans, and device degradation are resolved.

Nanostructures have been demonstrated to have improvements in molecular ordering and electronic transport. In the work presented here, tubular nanostructures of conjugated polymers fabricated by the template wetting nanofabrication process ...


Morphological Evolution Of Single-Crystal Ultrathin Solid Films, Mikhail Khenner Mar 2010

Morphological Evolution Of Single-Crystal Ultrathin Solid Films, Mikhail Khenner

Mathematics Faculty Publications

An introduction to mathematical modeling of ultrathin solid films and the role of such modeling in nanotechnologies: Educational/Research presentation for senior physics majors


Morphological Evolution Of Single-Crystal Ultrathin Solid Films, Mikhail Khenner Mar 2010

Morphological Evolution Of Single-Crystal Ultrathin Solid Films, Mikhail Khenner

Mathematics Faculty Publications

An introduction to mathematical modeling of ultrathin solid films and the role of such modeling in nanotechnologies: Educational presentation for senior physics majors


Morphological Evolution Of Single-Crystal Ultrathin Solid Films, Mikhail Khenner Mar 2010

Morphological Evolution Of Single-Crystal Ultrathin Solid Films, Mikhail Khenner

Mikhail Khenner

An introduction to mathematical modeling of ultrathin solid films and the role of such modeling in nanotechnologies: Educational/Research presentation for senior physics majors


Advances On The Development Of Novel Heterogeneous Catalysts For Transesterification Of Triglycerides In Biodiesel, João F. Gomes Jan 2010

Advances On The Development Of Novel Heterogeneous Catalysts For Transesterification Of Triglycerides In Biodiesel, João F. Gomes

João F Gomes

This paper describes experimental work done towards the search for more profitable and sustainable alternatives regarding biodiesel production, using heterogeneous catalysts instead of the conventional homogenous alkaline catalysts, such as NaOH, KOH or sodium methoxide, for the methanolysis reaction. This experimental work is a first stage on the development and optimization of new solid catalysts, able to produce biodiesel from vegetable oils. The heterogeneous catalytic process has many differences from the currently used in industry homogeneous process. The main advantage is that, it requires lower investment costs, since no need for separation steps of methanol/catalyst, biodiesel/catalyst and glycerine ...


Study On The Activity Of New Amine Based Absorbents For Co2 Absorption From Flue Gases, João F. Gomes Jan 2010

Study On The Activity Of New Amine Based Absorbents For Co2 Absorption From Flue Gases, João F. Gomes

João F Gomes

The capture of CO2 from flue gases can be done by chemical absorption with aqueous amine solutions like MEA (monoethanolamine). Although this is a proven process, there are still operational problems to overcome [1], namely those resulting from solvent degradation, precipitation, corrosion and foaming. Also, the absorption capacity of the most current amines must be improved in order to obtain a more profitable operation. It has been shown previously that relationships exist between the amine structure and the activity/capacity for CO2 absorption. The introduction of amine substituents at the α-carbon creates a carbamate instability, which causes the hydrolysis to ...


A Simulation Study On The Abatement Of Co2 Emissions By De-Absorption, João F. Gomes Jan 2010

A Simulation Study On The Abatement Of Co2 Emissions By De-Absorption, João F. Gomes

João F Gomes

Due to the adverse effect of CO2 from fossil fuel combustion on the earth’s ecosystems, the most cost effective method for CO2 capture is an important area of research. The predominant process for CO2 capture currently employed by industry is chemical absorption in amine solutions. A dynamic model for the de-absorption process was developed with Monoethanolamine (MEA) solution. Henry’s law was used for modeling the vapour phase equilibrium of the CO2, and fugacity ratios calculated by the Peng Robinson equation of state (EOS) were used for H2O, MEA, N2 and O2. Chemical reactions between CO2 and MEA were ...


Studies On The Development Of Novel Heterogeneous Catalysts For Transesterification Of Triglycerides In Biodiesel, João F. Gomes Jan 2010

Studies On The Development Of Novel Heterogeneous Catalysts For Transesterification Of Triglycerides In Biodiesel, João F. Gomes

João F Gomes

No abstract provided.


Micro- To Macroscopic Observations Of Mnalpo-5 Nanocrystal Growth In Ionic-Liquid Media, Eng-Poh Ng Dr. Jan 2010

Micro- To Macroscopic Observations Of Mnalpo-5 Nanocrystal Growth In Ionic-Liquid Media, Eng-Poh Ng Dr.

Eng-Poh Ng

Micro- and macroscopic studies of nucleation and growth processes of MnAlPO-5 nanosized crystals under ionothermal synthesis conditions are reported herein. The samples treated at 150 8C were extracted from the reaction mixture at various stages of crystallization, and characterized by XRD; SEM; thermogravimetric analysis (TGA); 31P and 27Al solid-state magic angle spinning (MAS) NMR, Raman, UV/Vis, and X-ray fluorescence spectroscopy (XRF). The starting raw materials (alumina, manganese, and phosphorous) were dissolved completely in the ionic liquid and transformed into an amorphous solid after 5 h of ionothermal treatment. This amorphous solid then undergoes structural changes over the following 5 ...


Facile Preparation Of Quantum Cutting Gdf3 : Eu3+ Nanoparticles From Ionic Liquids, Chantal Lorbeer, Joanna Cybinska, Anja V. Mudring Jan 2010

Facile Preparation Of Quantum Cutting Gdf3 : Eu3+ Nanoparticles From Ionic Liquids, Chantal Lorbeer, Joanna Cybinska, Anja V. Mudring

Anja V. Mudring

Microwave reaction of Ln(OAc)3·xH2O, Ln = Gd, Eu; OAc = acetate) with and in the ionic liquid [C4mim][BF4] (C4mim = 1-butyl-3-methylimidazolium) allows the fast and efficient synthesis of small, uniform, oxygen-free lanthanide nanofluorides with excellent photophysical behaviour. For GdF3 : Eu3+ nanoparticles a quantum efficiency of up to 145% was determined.


Nanoscale Functionalization And Characterization Of Surfaces With Hydrogel Patterns And Biomolecules, Hariharasudhan Chirra Dinakar Jan 2010

Nanoscale Functionalization And Characterization Of Surfaces With Hydrogel Patterns And Biomolecules, Hariharasudhan Chirra Dinakar

University of Kentucky Doctoral Dissertations

The advent of numerous tools, ease of techniques, and concepts related to nanotechnology, in combination with functionalization via simple chemistry has made gold important for various biomedical applications. In this dissertation, the development and characterization of planar gold surfaces with responsive hydrogel patterns for rapid point of care sensing and the functionalization of gold nanoparticles for drug delivery are highlighted.

Biomedical micro- and nanoscale devices that are spatially functionalized with intelligent hydrogels are typically fabricated using conventional UV-lithography. Herein, precise 3-D hydrogel patterns made up of temperature responsive crosslinked poly(N-isopropylacrylamide) over gold were synthesized. The XY control of the ...


Easy Access To Ultra Long-Time Stable, Luminescent Europium(Ii) Fluoride Nanoparticles In Ionic Liquids, Nina Von Prondzinski, Joanna Cybinska, Anja V. Mudring Jan 2010

Easy Access To Ultra Long-Time Stable, Luminescent Europium(Ii) Fluoride Nanoparticles In Ionic Liquids, Nina Von Prondzinski, Joanna Cybinska, Anja V. Mudring

Anja V. Mudring

Physical vapour deposition into ionic liquids allows for the first time the synthesis of a reduced lanthanide halide on the nanoscale. The obtained EuF2 nanoparticles show a bright blue luminescence and form long-time stable-colloidal solutions in the ionic liquids.


Oscillatory And Monotonic Modes Of Long-Wave Marangoni Convection In A Thin Film, Sergey Shklyaev, Mikhail Khenner, Alexei Alabuzhev Jan 2010

Oscillatory And Monotonic Modes Of Long-Wave Marangoni Convection In A Thin Film, Sergey Shklyaev, Mikhail Khenner, Alexei Alabuzhev

Mathematics Faculty Publications

We study long-wave Marangoni convection in a layer heated from below. Using the scaling k=O Bi, where k is the wave number and Bi is the Biot number, we derive a set of amplitude equations. Analysis of this set shows presence of monotonic and oscillatory modes of instability. Oscillatory mode has not been previously found for such direction of heating. Studies of weakly nonlinear dynamics demonstrate that stable steady and oscillatory patterns can be found near the stability threshold.


Oscillatory And Monotonic Modes Of Long-Wave Marangoni Convection In A Thin Film, Sergey Shklyaev, Mikhail Khenner, Alexei Alabuzhev Jan 2010

Oscillatory And Monotonic Modes Of Long-Wave Marangoni Convection In A Thin Film, Sergey Shklyaev, Mikhail Khenner, Alexei Alabuzhev

Mathematics Faculty Publications

We study long-wave Marangoni convection in a layer heated from below. Using the scaling k=O Bi, where k is the wave number and Bi is the Biot number, we derive a set of amplitude equations. Analysis of this set shows presence of monotonic and oscillatory modes of instability. Oscillatory mode has not been previously found for such direction of heating. Studies of weakly nonlinear dynamics demonstrate that stable steady and oscillatory patterns can be found near the stability threshold.


Development Of Wide Band Gap Semiconductor Materials For Renewable Energy, S.M. Sarif Masud Jan 2010

Development Of Wide Band Gap Semiconductor Materials For Renewable Energy, S.M. Sarif Masud

Open Access Theses & Dissertations

Several new wide band gap semiconductor nanocomposite photocatalytic materials have been synthesized from HTiNbO5 and HNb3O8 for solar energy conversion. As a source of renewable energy, the materials are being tested to produce hydrogen fuel from water via photolysis. The materials have high surface areas, are macroporous, and have flatband potentials suitable for reducing water to create hydrogen. Under visible or ultra violet light, the materials were found to be very promising as hydrogen evolving photocatalysts. As part of the synthesis of the composites, the catalysts also exhibited excellent catalytic activity under UV light for reducing ionic platinum and gold ...


Supercritical Carbon Dioxide Processing Of Nano - Clays And Polymer/Clay Nanocomposites, Mihai Manitiu Jan 2010

Supercritical Carbon Dioxide Processing Of Nano - Clays And Polymer/Clay Nanocomposites, Mihai Manitiu

Wayne State University Dissertations

Effective dispersion of the fillers in a polymer matrix and improvement of polymer-clay interactions are two key challenges in the field of nanocomposites. A novel processing method that utilizes the unique properties of supercritical carbon dioxide (scCO2) to disperse nano-clay and prepare a series of polymer/clay nanocomposites with enhanced properties was explored.

Significant dispersion was achieved using the scCO2 process with Cloisite 10A without the presence of an organic phase as evident by the absence of the diffraction peak in WAXD and the presence of individual tactoids that lost their parallel registry. The expanded flexible structure of the scCO2 ...


Molecular Dynamics Simulation Of Poly(Ethylene Terephthalate) Oligomers, David Keffer, Qifei Wang, Simioan Petrovan, J. Thomas Dec 2009

Molecular Dynamics Simulation Of Poly(Ethylene Terephthalate) Oligomers, David Keffer, Qifei Wang, Simioan Petrovan, J. Thomas

David Keffer

Molecular dynamics simulations of poly(ethylene terephthalate) (PET) oligomers are performed in the isobaric−isothermal (NpT) ensemble at a state point typical of a finishing reactor. The oligomer size ranges from 1 to 10 repeat units. We report thermodynamic properties (density, potential energy, enthalpy, heat capacity, isothermal compressibility, and thermal expansivity), transport properties (self-diffusivity, zero-shear-rate viscosity, thermal conductivity), and structural properties (pair correlation functions, hydrogen bonding network, chain radius of gyration, chain end-to-end distance) as a function of oligomer size. We compare the results with existing molecular-level theories and experimental data. Scaling exponents as a function of degree of polymerization ...


Molecular Simulations Of H2 Adsorption In Metal-Porphyrin Frameworks (Mpfs): A Potential New Material Evaluation, Ruichang Xiong, David Keffer Dec 2009

Molecular Simulations Of H2 Adsorption In Metal-Porphyrin Frameworks (Mpfs): A Potential New Material Evaluation, Ruichang Xiong, David Keffer

David Keffer

Path integral grand canonical Monte Carlo (PI-GCMC) simulations using standard force fields are carried out to calculate the adsorption of H2 in five metal-porphyrin frameworks (MPFs), a new class of metal organic framework (MOF)-type materials. These simulations are performed at 77 K and room temperature (300 K). The adsorption isotherms of H2 in IRMOF-1 and IRMOF-10 are also calculated as a comparison. All calculations indicate that all MPFs adsorbed a higher weight fraction of H2 than both IRMOF-1 and IRMOF-10, with one exception (MPF-2). The gravimetric hydrogen capacities are still well short of practical goals. The MPFs provide additional ...


Molecular Simulation Images, David Keffer Dec 2009

Molecular Simulation Images, David Keffer

David Keffer

These animations and interactive structures are created from various molecular dynamics simulations and quantum calculations. In order to view the interactive structures, you need the free "Chime" Plug-in. In order to view the movie files (in avi format), you will require the following codec: TSCC codec. This work has been supported by DOE BES, AFOSR, NSF and ACS PRF.


Effective Potentials Between Nanoparticles In Suspension, Gary Grest, Qifei Wang, Pieter In't Veld, David Keffer Dec 2009

Effective Potentials Between Nanoparticles In Suspension, Gary Grest, Qifei Wang, Pieter In't Veld, David Keffer

David Keffer

Results of molecular dynamics simulations are presented for the pair distribution function between nanoparticles in an explicit solvent as a function of nanoparticle diameter and interaction strength between the nanoparticle and solvent. The effect of including the solvent explicitly is demonstrated by comparing the pair distribution function of nanoparticles to that in an implicit solvent. The nanoparticles are modeled as a uniform distribution of Lennard-Jones particles, while the solvent is represented by standard Lennard-Jones particles. The diameter of the nanoparticle is varied from 10 to 25 times that of the solvent for a range of nanoparticle volume fractions. As the ...


Dynamics Of Individual Molecules Of Linear Polyethylene Liquids Under Shear: Atomistic Simulation And Comparison With A Free-Draining Bead-Rod Chain, David Keffer, J. Kim, B. Edwards, B. Khomami Dec 2009

Dynamics Of Individual Molecules Of Linear Polyethylene Liquids Under Shear: Atomistic Simulation And Comparison With A Free-Draining Bead-Rod Chain, David Keffer, J. Kim, B. Edwards, B. Khomami

David Keffer

Nonequilibrium molecular dynamics (NEMD) simulations of a dense liquid composed of linear polyethylene chains were performed to investigate the chain dynamics under shear. Brownian dynamics (BD) simulations of a freely jointed chain with equivalent contour length were also performed in the case of a dilute solution. This allowed for a close comparison of the chain dynamics of similar molecules for two very different types of liquids. Both simulations exhibited a distribution of the end-to-end vector, |Rete|, with Gaussian behavior at low Weissenberg number (Wi). At high Wi, the NEMD distribution was bimodal, with two peaks associated with rotation and ...


A Tangent-Plane, Marker-Particle Method For The Computation Of Three-Dimensional Solid Surfaces Evolving By Surface Diffusion On A Substrate, Ping Du, Mikhail Khenner, Harris Wong Dec 2009

A Tangent-Plane, Marker-Particle Method For The Computation Of Three-Dimensional Solid Surfaces Evolving By Surface Diffusion On A Substrate, Ping Du, Mikhail Khenner, Harris Wong

Mikhail Khenner

We introduce a marker-particle method for the computation of three-dimensional solid surface morphologies evolving by surface diffusion. The method does not use gridding of surfaces or numerical differentiation, and applies to surfaces with finite slopes and overhangs. We demonstrate the method by computing the evolution of perturbed cylindrical wires on a substrate. We show that computed growth rates at early times agree with those predicted by the linear stability analysis. Furthermore, when the marker particles are redistributed periodically to maintain even spacing, the method can follow breakup of the wire.


Oscillatory And Monotonic Modes Of Long-Wave Marangoni Convection In A Thin Film, Sergey Shklyaev, Mikhail Khenner, Alexei Alabuzhev Dec 2009

Oscillatory And Monotonic Modes Of Long-Wave Marangoni Convection In A Thin Film, Sergey Shklyaev, Mikhail Khenner, Alexei Alabuzhev

Mikhail Khenner

We study long-wave Marangoni convection in a layer heated from below. Using the scaling k=O#1;#3;Bi#2;, where k is the wave number and Bi is the Biot number, we derive a set of amplitude equations. Analysis of this set shows presence of monotonic and oscillatory modes of instability. Oscillatory mode has not been previously found for such direction of heating. Studies of weakly nonlinear dynamics demonstrate that stable steady and oscillatory patterns can be found near the stability threshold.


Thickness-Dependent Spontaneous Dewetting Morphology Of Ultrathin Ag Films, H Krishna, R Sachan, J Strader, C Favazza, Mikhail Khenner, Ramki Kalyanaraman Dec 2009

Thickness-Dependent Spontaneous Dewetting Morphology Of Ultrathin Ag Films, H Krishna, R Sachan, J Strader, C Favazza, Mikhail Khenner, Ramki Kalyanaraman

Mikhail Khenner

We show here that the morphological pathway of spontaneous dewetting of ultrathin Ag films on SiO2 under nanosecond laser melting is found to be film thickness dependent. For films with thickness h between 2<=h<=9.5 nm, the intermediate stages of the morphology consisted of bicontinuous structures. For films 11.5<=h<=20 nm, the intermediate stages consisted of regularly-sized holes. Measurement of the characteristic length scales for different stages of dewetting as a function of film thickness showed a systematic increase, which is consistent with the spinodal dewetting instability over the entire thickness range investigated. This change in morphology with thickness is consistent with observations made previously for polymer films [A. Shama et al, Phys. Rev. Lett., v81, pp3463 (1998); R. Seemann et al, J. Phys. Cond. Matt., v13, pp4925, (2001)]. Based on the behavior of free energy curvature that incorporates intermolecular forces, we have estimated the morphological transition thickness for Ag on SiO2. The theory predictions agree well with observations for Ag. These results show that it is possible to form a variety of complex Ag nanomorphologies in a consistent manner, which could be useful in optical applications of Ag surfaces, such as in surface enhanced Raman sensing.


2009 Report Of Crerg Research Activities, João F. Gomes Dec 2009

2009 Report Of Crerg Research Activities, João F. Gomes

João F Gomes

No abstract provided.


Toxicological Assessment Of Coated Versus Uncoated Rubber Granulates Obtained From Used Tires For Use In Sport Facilities, João F. Gomes Dec 2009

Toxicological Assessment Of Coated Versus Uncoated Rubber Granulates Obtained From Used Tires For Use In Sport Facilities, João F. Gomes

João F Gomes

Reuse of tire crumb in sport facilities is currently a very cost-effective waste management measure. Considering that incorporation of the waste materials in artificial turf would be facilitated if the rubber materials were already colored green, coatings were specifically developed for this purpose. This paper presents an experimental toxicological and environmental assessment aimed at comparing the obtained emissions to the environment in terms of polycyclic aromatic hydrocarbons (PAHs), heavy metals, and ecotoxicity for coated and noncoated rubber granulates. This study is a comprehensive evaluation of the major potential critical factors related with the release of all of these classes of ...