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2010

Selected Works

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Articles 1 - 30 of 37

Full-Text Articles in Nanoscience and Nanotechnology

Closing The Gap Between The Industry And Higher Education Institutions- Case Examples From East African Region, Deogratias Harorimana Mr Nov 2010

Closing The Gap Between The Industry And Higher Education Institutions- Case Examples From East African Region, Deogratias Harorimana Mr

Dr Deogratias Harorimana

Much complained about is the quality of graduates Universities put on the labour market. Less talked about however is why knowledge institutions seems to be bad knowledge managers. In this presentation I argue that DIRECT collaborative relationship between Industry,Governments and Higher Education Institutions is a per-requisite.Good relationship is key to building such a successful knowledge transfer strategies between Industries and Educational and Research Institutions. This paper explores what makes a good Knowledge Transfer Partnership Strategy and highlights some key lessons for businesses, Universities and Government bodies. This paper was a Key note presentation to the Annual International Conference ...


Second-Harmonic Imaging Microscopy Of Living Cells, Paul J. Campagnola, Heather Clark, William A. Mohler, Aaron Lewis (Prof.), Leslie M. Loew Nov 2010

Second-Harmonic Imaging Microscopy Of Living Cells, Paul J. Campagnola, Heather Clark, William A. Mohler, Aaron Lewis (Prof.), Leslie M. Loew

Heather Clark

Second harmonic generation (SHG) has been developed in our laboratories as a high-resolution nonlinear optical imaging microscopy for cellular membranes and intact tissues. SHG shares many of the advantageous features for microscopy of another more established nonlinear optical technique: two-photon excited fluorescence (TPEF). Both are capable of optical sectioning to produce threedimensional images of thick specimens and both result in less photodamage to living tissue than confocal microscopy. SHG is complementary to TPEF in that it uses a different contrast mechanism and is most easily detected in the transmitted light optical path. It can be used to image membrane probes ...


A Comparative Study Of Optical Fluorescent Nanosensors ("Pebbles") And Fiber Optic Microsensors For Oxygen Sensing, Z. Chen-Esterlit, S. F. Peteu, Heather Clark, W. Mcdonald, R. Kopelman Nov 2010

A Comparative Study Of Optical Fluorescent Nanosensors ("Pebbles") And Fiber Optic Microsensors For Oxygen Sensing, Z. Chen-Esterlit, S. F. Peteu, Heather Clark, W. Mcdonald, R. Kopelman

Heather Clark

In this paper we report the use of phase sensitive fluorometry to obtain preliminary results from opto-chemical fluorescent oxygen nanosensors. PEBBLE (Probe Encapsulated By Biologically Localized Embedding) sensors were fabricated by immobilizing tris(4,7-diphenyl—1, 10-phenanthroline)Ru(II) chloride and tris(1,10-phenanthroline)Ru(II) chloride within a polyacrylamide matrix. PEBBLEs have diameters of 20-200 nm and exhibit excellent performance for dissolved oxygen detection. Their performance is compared with micrometer-sized (10-20 μm) optical fiber sensors and free dye in solution. Oxygen sensing ability of PEBBLEs was tested in the presence of other quenchers and compared with free dyes in ...


Sub-Wavelength Plasmonic Readout For Direct Linear Analysis Of Optically Tagged Dna, Jonathan Varsanik, William Teynor, John Leblanc, Heather Clark, Jeffrey Krogmeier, Tian Yang, Jonathan Bernstein Nov 2010

Sub-Wavelength Plasmonic Readout For Direct Linear Analysis Of Optically Tagged Dna, Jonathan Varsanik, William Teynor, John Leblanc, Heather Clark, Jeffrey Krogmeier, Tian Yang, Jonathan Bernstein

Heather Clark

This work describes the development and fabrication of a novel nanofluidic flow-through sensing chip that utilizes a plasmonic resonator to excite fluorescent tags with sub-wavelength resolution. We cover the design of the microfluidic chip and simulation of the plasmonic resonator using Finite Difference Time Domain (FDTD) software. The fabrication methods are presented, with testing procedures and preliminary results. This research is aimed at improving the resolution limits of the Direct Linear Analysis (DLA) technique developed by US Genomics. In DLA, intercalating dyes which tag a specific 8 base-pair sequence are inserted in a DNA sample. This sample is pumped though ...


Ultra-Thin-Film Aln Contour-Mode Resonators For Sensing Applications, Matteo Rinaldi, Chiara Zuniga, Gianluca Piazza Sep 2010

Ultra-Thin-Film Aln Contour-Mode Resonators For Sensing Applications, Matteo Rinaldi, Chiara Zuniga, Gianluca Piazza

Matteo Rinaldi

This paper reports on the design and experimental verification of a new class of ultra-thin-film (250 nm) aluminum nitride (AlN) microelectromechanical system (MEMS) contour mode resonators (CMRs) suitable for the fabrication of ultra-sensitive gravimetric sensors. The device thickness was opportunely scaled in order to increase the mass sensitivity, while keeping a constant frequency of operation. In this first demonstration the resonance frequency of the device was set to 178 MHz and a mass sensitivity as high as 38.96 KHz⋅μm2/fg was attained. This device demonstrates the unique capability of the CMR-S technology to decouple resonance frequency from mass ...


Ultra-Thin Super High Frequency Two-Port Aln Contour-Mode Resonators And Filters, Matteo Rinaldi, Chiara Zuniga, Chnegjie Zuo, Gianluca Piazza Sep 2010

Ultra-Thin Super High Frequency Two-Port Aln Contour-Mode Resonators And Filters, Matteo Rinaldi, Chiara Zuniga, Chnegjie Zuo, Gianluca Piazza

Matteo Rinaldi

This paper reports on the demonstration of a new class of ultra-thin (250 nm thick) super high frequency (SHF) AlN piezoelectric two-port resonators and filters. A thickness field excitation scheme was employed to excite a higher order contour extensional mode of vibration in an AlN nano plate (250 nm thick) above 3 GHz and synthesize a 1.96 GHz narrow-bandwidth channel-select filter. The devices of this work are able to operate over a frequency range from 1.9 to 3.5 GHz and are employed to synthesize the highest frequency MEMS filter based on electrically self-coupled AlN contour-mode resonators. Very ...


Münch, Morphology, Microfluidics – Our Structural Problem With The Phloem [Review Article], Michael Knoblauch, Winfried S. Peters Aug 2010

Münch, Morphology, Microfluidics – Our Structural Problem With The Phloem [Review Article], Michael Knoblauch, Winfried S. Peters

Winfried S. Peters

The sieve tubes of the phloem are enigmatic structures. Their role as channels for the distribution of assimilates was established in the 19th century, but their sensitivity to disturbations has hampered the elucidation of their transport mechanisms and its regulation ever since. Ernst Münch's classical monograph of 1930 is generally regarded as the first coherent theory of phloem transport, but the ‘Münchian’ pressure flow mechanism had been discussed already before the turn of the century. Münch's impact rather rested on his simple physical models of the phloem that visualized pressure flow in an intuitive way, and we argue ...


Effect Of Particle Properties And Light Polarization On The Plasmonic Resonances In Metallic Nanoparticles, U. Guler, R. Turan Jul 2010

Effect Of Particle Properties And Light Polarization On The Plasmonic Resonances In Metallic Nanoparticles, U. Guler, R. Turan

U. Guler

The resonance behavior of localized surface plasmons in silver and gold nanoparticles was studied in the visible and near-infrared regions of the electromagnetic spectrum. Arrays of nano-sized gold (Au) and silver (Ag) particles with different properties were produced with electron-beam lithography technique over glass substrates. The effect of the particle size, shape variations, period, thickness, metal type, substrate type and sulfidation were studied via transmission and reflectance measurements. The results are compared with the theoretical calculations based on the DDA simulations performed by software developed in this study. We propose a new intensity modulation technique based on localized surface plasmons ...


Nanoparticle Effects On The Morphology And Mechanical Properties Of Polypropylene Spunbond Webs, Raghavendra Hegde Jul 2010

Nanoparticle Effects On The Morphology And Mechanical Properties Of Polypropylene Spunbond Webs, Raghavendra Hegde

Raghavendra R Hegde Dr

We report morphology and mechanical properties of natural nanoclay incorporated spunbond polypropylene composite webs. Nanocomposite spunbond webs were produced with up to 5 wt % natural nanoclay additives on ReicofilVR -2 spunbond line. Influence of nanoclay on the resin rheological properties, processibility, and mechanical properties of webs were studied. Wide angle X-ray diffraction and transmission electron microscopy analysis were used to investigate the nanocomposite morphology. Intercalated and flocculated morphology was observed for all the concentrates and for all the spunbond fiber webs. The microstructure and polymer morphology in the presence of additives was characterized using a polarized optical microscope. At higher ...


Knowledge, Capabilities And Manufacturing Innovation: A Us-Europe Comparison, Stephen Roper, Jan Youtie, Philip Shapira, Andrea Fernandez-Ribas Mar 2010

Knowledge, Capabilities And Manufacturing Innovation: A Us-Europe Comparison, Stephen Roper, Jan Youtie, Philip Shapira, Andrea Fernandez-Ribas

Andrea Fernandez-Ribas

This paper presents a comparative analysis of factors contributing to the innovation performance of manufacturing firms in Georgia (USA), Wales (UK), the West Midlands (UK), and Catalonia (Spain). Enabled by comparable survey data, multivariate probit models are developed to estimate how various types of firms’ innovative activities are influenced by links to external knowledge sources, internal resources, absorptive capacity, and public innovation support. The results suggest the potential for mutual learning. For the European study regions there are insights about how universities in Georgia support innovation. For Georgia and Catalonia there are lessons from UK firms about better capturing potential ...


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


Rwanda National Customer Satisfaction Survey: Results And Conclusions, Deogratias Harorimana Mar 2010

Rwanda National Customer Satisfaction Survey: Results And Conclusions, Deogratias Harorimana

Dr Deogratias Harorimana

It can be said that development practice requires more than financial and manpower inputs. Rwanda, in 1994 suffered a Genocide. The Society,collectively and under the leadership of His Excellence Paul Kagame the current elected President of Rwanda came together and designed strategies that would propel Rwanda to a Middle-Income, Private Sector Led Economy by the Year 2020.

In 2009, a client seating in one of the Hotels in a Suburb of Remera, in Kigali City, complained about poor service delivery he was experiencing from the waitress staff.Using his Blackberry message, the client forwarded an email to some of ...


Enterprise Development Policies And Capacity-Building In Science, Technology And Innovation (Sti)-Response To The Issue Note, Deogratias Harorimana Jan 2010

Enterprise Development Policies And Capacity-Building In Science, Technology And Innovation (Sti)-Response To The Issue Note, Deogratias Harorimana

Dr Deogratias Harorimana

Enterprise Development, Investment and Business Climate are all important for economic growth. But what policies, strategies are needed to make economic growth a reality. The author has followed one of the World's fastest reformer and emerging nation in the Heart of Africa-Rwanda. The paper shares lessons and practical aspects related to building an entrepreneurial population, and building a government which is a facilitator of business climate


Survey Report On Training And Spending On Customer Care Services, Deogratias Harorimana Sr Jan 2010

Survey Report On Training And Spending On Customer Care Services, Deogratias Harorimana Sr

Dr Deogratias Harorimana

In a bid to promote and develop good customer care service in various sectors of Rwandan economy, a survey was conducted to assess progress and trends on customer service capacity building. Although shortcomings are there, there have been efforts and registered trends across the country on service delivery front. Investment in Capacity Building IS happening in certain sectors but this is unevenly distributed. In 2008 companies had started recognizing the significance of good service and cultivate a good working environment and training. From 2009, there was a decline in investment in capacity building in front office and key service delivery ...


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 ...


Optical Properties Of Photopolymer Layers Doped With Aluminophosphate Nanocrystals, Eng-Poh Ng Dr. Jan 2010

Optical Properties Of Photopolymer Layers Doped With Aluminophosphate Nanocrystals, Eng-Poh Ng Dr.

Eng-Poh Ng

The optical properties of photopolymer layers consisting of an acrylamide-based matrix and microporous aluminophosphate nanocrystals of AEI type are investigated. The compatibility of the photopolymer doped with the nanoparticles is studied. The surface and volume properties of the layers with different levels of doping with microporous nanocrystals are characterized. The effective refractive indices and absorption coefficients of the doped photopolymer layers are determined and used to calculate the refractive index and porosity of pure AEI nanoparticles used as dopants. Volume transmission gratings were recorded in the doped photopolymer layers at different spatial frequencies. By spatial monitoring of the characteristic Raman ...


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.


Furan Hydrogenation Over Pt(111) And Pt(100) Single-Crystal Surfaces And Pt Nanoparticles From 1 To 7 Nm: A Kinetic And Sum Frequency Generation Vibrational Spectroscopy Study, Christopher J. Kliewer, Cesar Aliaga, Marco Bieri, Wenyu Huang, Chia-Kuang Tsung, Jennifer B. Wood, Kyriankos Komvopoulos, Gabor A. Somorjai Jan 2010

Furan Hydrogenation Over Pt(111) And Pt(100) Single-Crystal Surfaces And Pt Nanoparticles From 1 To 7 Nm: A Kinetic And Sum Frequency Generation Vibrational Spectroscopy Study, Christopher J. Kliewer, Cesar Aliaga, Marco Bieri, Wenyu Huang, Chia-Kuang Tsung, Jennifer B. Wood, Kyriankos Komvopoulos, Gabor A. Somorjai

Wenyu Huang

Sum frequency generation surface vibrational spectroscopy and kinetic measurements using gas chromatography have been used to systematically study the adsorption and hydrogenation of furan over Pt(111) and Pt(100) single-crystal surfaces and size-controlled 1.0-nm, 3.5-nm and 7.0-nm Pt nanoparticles at Torr pressures (10 Torr of furan, 100 Torr of H2) to form dihydrofuran, tetrahydrofuran, and the ring-cracking products butanol and propylene. As determined by SFG, the furan ring lies parallel to all Pt surfaces studied under hydrogenation conditions. Upright THF and the oxametallacycle intermediate are observed over the nanoparticle catalysts under reaction conditions. Butoxy increases in ...


Size Effect Of Ruthenium Nanoparticles In Catalytic Carbon Monoxide Oxidation, Sang Hoon Joo, Jeong Y. Park, J. Russell Renzas, Derek R. Butcher, Wenyu Huang, Gabor A. Somorjai Jan 2010

Size Effect Of Ruthenium Nanoparticles In Catalytic Carbon Monoxide Oxidation, Sang Hoon Joo, Jeong Y. Park, J. Russell Renzas, Derek R. Butcher, Wenyu Huang, Gabor A. Somorjai

Wenyu Huang

Carbon monoxide oxidation over ruthenium catalysts has shown an unusual catalytic behavior. Here we report a particle size effect on CO oxidation over Ru nanoparticle (NP) catalysts. Uniform Ru NPs with a tunable particle size from 2 to 6 nm were synthesized by a polyol reduction of Ru(acac)3 precursor in the presence of poly(vinylpyrrolidone) stabilizer. The measurement of catalytic activity of CO oxidation over two-dimensional Ru NPs arrays under oxidizing reaction conditions (40 Torr CO and 100 Torr O2) showed an activity dependence on the Ru NP size. The CO oxidation activity increases with NP size, and ...


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.


Seedless Polyol Synthesis And Co Oxidation Activity Of Monodisperse (111)- And (100)-Oriented Rhodium Nanocrystals In Sub-10 Nm Sizes, Yawen Zhang, Michael E. Grass, Wenyu Huang, Gabor A. Somoraji Jan 2010

Seedless Polyol Synthesis And Co Oxidation Activity Of Monodisperse (111)- And (100)-Oriented Rhodium Nanocrystals In Sub-10 Nm Sizes, Yawen Zhang, Michael E. Grass, Wenyu Huang, Gabor A. Somoraji

Wenyu Huang

Monodisperse sub-10 nm (6.5 nm) sized Rh nanocrystals with (111) and (100) surface structures were synthesized by a seedless polyol reduction in ethylene glycol, with poly(vinylpyrrolidone) as a capping ligand. When using [Rh(Ac)2]2 as the metal precursor, (111)-oriented Rh nanopolyhedra containing 76% (111)-twinned hexagons (in 2D projection) were obtained; whereas, when employing RhCl3 as the metal precursor in the presence of alkylammonium bromide, such as tetramethylammonium bromide and trimethyl(tetradecyl)ammonium bromide, (100)-oriented Rh nanocubes were obtained with 85% selectivity. The {100} faces of the Rh nanocrystals are stabilized by chemically adsorbed ...


Highly Active Heterogeneous Palladium Nanoparticle Catalysts For Homogeneous Electrophilic Reactions In Solution And The Utilization Of A Continuous Flow Reactor, Wenyu Huang, Jack Hung Chang Liu, Pinar Alayoglu, Yimin Li, Cole A. Whitman, Chia-Kuang Tsung, F. Dean Toste, Gabor A/ Somorjai Jan 2010

Highly Active Heterogeneous Palladium Nanoparticle Catalysts For Homogeneous Electrophilic Reactions In Solution And The Utilization Of A Continuous Flow Reactor, Wenyu Huang, Jack Hung Chang Liu, Pinar Alayoglu, Yimin Li, Cole A. Whitman, Chia-Kuang Tsung, F. Dean Toste, Gabor A/ Somorjai

Wenyu Huang

highly active heterogeneous Pd-nanoparticle catalyst for the intramolecular addition of phenols to alkynes was developed and employed in a continuous flow reaction system. Running the reaction in flow mode revealed reaction kinetics, such as the activation energy and catalyst deactivation, and provides many potential practical advantages.


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 ...