Physical Sciences and Mathematics Commons^™

Nonlinear Effects Of Physisorption On Static Friction, G.T. Gao, Xiao Cheng Zeng, Dennis J. Diestler

Xiao Cheng Zeng Publications

The effects of a physisorbed film on the force of static friction in a model contact (monatomic adsorbate confined between plane-parallel walls) were investigated by Monte Carlo simulation. At fixed coverage the friction curve (shear yield stress vs normal stress) exhibits a marked nonlinearity, which results from a competition between adsorbate–wall interactions that predominate at low loads and wall–wall interactions that set in beyond a threshold load, which increases with coverage. Previous proximal-probe and computer experiments, carried out at high coverages, see only the initial (low-load) linear portion of the friction curve.

Magnetic Clusters On Single-Walled Carbon Nanotubes: The Kondo Effect In A One-Dimensional Host, Teri W. Odom, Jin-Lin Huang, Chin Li Cheung, Charles M. Lieber

Barry Chin Li Cheung Publications

Single-walled carbon nanotubes are ideal systems for investigating fundamental properties and applications of one-dimensional electronic systems. The interaction of magnetic impurities with electrons confined in one dimension has been studied by spatially resolving the local electronic density of states of small cobalt clusters on metallic single-walled nanotubes with a low-temperature scanning tunneling microscope. Spectroscopic measurements performed on and near these clusters exhibit a narrow peak near the Fermi level that has been identified as a Kondo resonance. Using the scanning tunneling microscope to fabricate ultra-small magnetic nanostructures consisting of small cobalt clusters on short nanotube pieces, spectroscopic studies of this …

Structural Biology With Carbon Nanotube Afm Probes, Adam T. Woolley, Chin Li Cheung, Jason H. Hafner, Charles M. Lieber

Barry Chin Li Cheung Publications

Carbon nanotubes represent ideal probes for high-resolution structural and chemical imaging of biomolecules with atomic force microscopy. Recent advances in fabrication of carbon nanotube probes with sub-nanometer radii promise to yield unique insights into the structure, dynamics and function of biological macromolecules and complexes.

Ice Nanotube: What Does The Unit Cell Look Like?, Kenichiro Koga, Ruben D. Parra, Hideki Tanaka, Xiao Cheng Zeng

Xiao Cheng Zeng Publications

It is discovered that for an n-gonal ice nanotube built from stacking a single type of n-gonal rings of water, the unit cell consists of two stacked n-gonal rings. In one ring the O–H bonds of water molecules line up clockwise whereas in the other ring the O-H bonds line up counterclockwise. Among the n-gonal ice nanotubes examined, the pentagonal or hexagonal ice nanotube appears to be the most stable.

Analysis Of The Nico2O4 Spinel Surface With Auger And X-Ray Photoelectron Spectroscopy, J.-G. Kim, D. L. Pugmire, D. Battaglia, Marjorie Langell

Marjorie A. Langell Publications

Nickel cobaltite, NiCo₂O₄, has been synthesized by sol–gel and thermal decomposition techniques and the surface composition studied with Auger (AES) and X-ray photoelectron spectroscopies (XPS). The asintroduced samples are near-stoichiometric, although samples fabricated by thermal decomposition tend to be oxygen-defi cient by approximately 25% of the predicted spinel concentration. Nickel 2p XPS indicates the predominant form of the metal to be Ni²⁺, with the cations located in octahedral sites. The cobalt cations are equally divided between tetrahedral and octahedral sites as Co³⁺. The oxygen XP 1s spectrum is composed of two peaks, …

Structural Relatedness Of Distinct Determinants Recognized By Monoclonal Antibody Tp25.99 On Ss2-Microglobulin-Associated And Ss2-Microglobulin-Free Hla Class I Heavy Chains, Smruti A. Desai, Xinhui Wang, Elvyra J. Noronha, Qinwei Zhou, Vera Rebmann, Hans Grosse-Wilde, Franklin J. Moy, Robert Powers, Soldano Ferrone

Chemistry Department: Faculty Publications

The association of HLA class I heavy chains with ß₂-microglobulin (ß₂m) changes their antigenic profile. As a result, Abs react with either ß₂m-free or ß₂m-associated HLA class I heavy chains. An exception to this rule is the mAb TP25.99, which reacts with both ß₂m-associated and ß₂m-free HLA class I heavy chains. The reactivity with ß₂m-associated HLA class I heavy chains is mediated by a conformational determinant expressed on all HLA-A, -B, and -C Ags. This determinant has been mapped to amino acid residues 194–198 in the …

Carbon Nanotube-Based Nonvolatile Random Access Memory For Molecular Computing, Thomas Rueckes, Kyoungha Kim, Ernesto Joselevich, Greg Y. Tseng, Chin Li Cheung, Charles M. Lieber

Barry Chin Li Cheung Publications

A concept for molecular electronics exploiting carbon nanotubes as both molecular device elements and molecular wires for reading and writing information was developed. Each device element is based on a suspended, crossed nanotube geometry that leads to bistable, electrostatically switchable ON/OFF states. The device elements are naturally addressable in large arrays by the carbon nanotube molecular wires making up the devices. These reversible, bistable device elements could be used to construct nonvolatile random access memory and logic function tables at an integration level approaching 1012 elements per square centimeter and an element operation frequency in excess of 100 gigahertz. The …

Growth And Fabrication With Single-Walled Carbon Nanotube Probe Microscopy Tips, Chin Li Cheung, Jason H. Hafner, Teri W. Odom, Kyoungha Kim, Charles M. Lieber

Barry Chin Li Cheung Publications

Single-walled carbon nanotube (SWNT) probe microscopy tips were grown by a surface growth chemical vapor deposition method. Tips consisting of individual SWNTs (1.5–4 nm in diameter) and SWNT bundles (4–12 nm in diameter) have been prepared by design through variations in the catalyst and growth conditions. In addition to high-resolution imaging, these tips have been used to fabricate SWNT nanostructures by spatially controlled deposition of specific length segments of the nanotube tips.

Femtosecond Luminescence Dynamics In A Nonlinear Optical Organic Dendrimer, O. Varnavski, A. Leanov, L. Liu, James M. Takacs, T. Goodson Iii

James Takacs Publications

The ultrafast intrinsic dynamics of an organic dendrimer in solution and in a thin film is reported using fluorescence upconversion spectroscopy. Femtosecond decay is detected at higher emission energies, while at lower energies a fluorescence rise time (∼3 ps) was observed that is dependent on the solvent’s polarity. A strong excitation energy dependence of the decay pattern was also observed. Different synthetic functional groups that comprise the macromolecular dendrimer structure were investigated. The mechanism, which describes the complex dynamics in the dendrimer system, was found to be associated with the excitation of the attached chromophore nitroaminostilbene. These results indicate the …

The Melting Temperature Of Proton-Disordered Hexagonal Ice: A Computer Simulation Of 4-Site Transferable Intermolecular Potential Model Of Water, G.T. Gao, Xiao Cheng Zeng, Hideki Tanaka

Xiao Cheng Zeng Publications

We report computer simulation results of free energies of proton-disordered hexagonal ice and liquid water at atmospheric pressure with the 4-site transferable intermolecular potential model of water. A new reference system is used to calculate the free energy of the ice phase. The melting point of proton-disordered hexagonal ice at atmospheric pressure is found to be T_m=238 (±7) K. This result is consistent with a previous estimation, 230K< T_mK, from molecular dynamic simulation of the surface melting of the proton-disordered hexagonal ice [G.-J. Kroes, Surf. Sci. 275, 365 (1992)].

Quantitative Measurement Of Guest–Host Interactions In Supramolecular Systems: A Comparative Brillouin Scattering Study Of The Dianin’S Compound Clathrand And Two Of Its Isostructural Clathrates, C.A. Sandstedt, D. Michalski, Craig J. Eckhardt

Craig J. Eckhardt Publications

Single, isomorphous crystals of the guest-free clathrand of Dianin’s compound and two of its clathrates containing two ethanols and a heptanol, respectively, have been studied by Brillouin scattering to obtain their complete elastic constant tensors. The values found for individual elastic constants are related to microscopic interactions of the guests and host cage using the clathrand as the reference. Direct correlation of the interference of the guest heptanol molecule with the hexamer hydrogen-bonded network of the host cage to reduced stiffness of this clathrate is demonstrated. In contrast, the ethanol-containing clathrate is demonstrated to have negligible interaction of the guests …

Carbon Nanotube Atomic Force Microscopy Tips: Direct Growth By Chemical Vapor Deposition And Application To High-Resolution Imaging, Chin Li Cheung, Jason H. Hafner, Charles M. Lieber

Barry Chin Li Cheung Publications

Carbon nanotubes are potentially ideal atomic force microscopy probes because they can have diameters as small as one nanometer, have robust mechanical properties, and can be specifically functionalized with chemical and biological probes at the tip ends. This communication describes methods for the direct growth of carbon nanotube tips by chemical vapor deposition (CVD) using ethylene and iron catalysts deposited on commercial silicon-cantilever-tip assemblies. Scanning electron microscopy and transmission electron microscopy measurements demonstrate that multiwalled nanotube and single-walled nanotube tips can be grown by predictable variations in the CVD growth conditions. Force-displacement measurements made on the tips show that they …

X-Ray Structure Of The Quinoprotein Ethanol Dehydrogenase From Pseudomonas Aeruginosa: Basis Of Substrate Specificity, Thomas Keitel, Annette Diehl, Tobias Knaute, John J. Stezowski, Wolfgang Hohne, Helmut Görisch

John J. Stezowski Publications

The homodimeric enzyme form of quinoprotein ethanol dehydrogenase from Pseudomonas aeruginosa ATCC 17933 crystallizes readily with the space group R3. The X-ray structure was solved at 2.6 Å resolution by molecular replacement. Aside from differences in some loops, the folding of the enzyme is very similar to the large subunit of the quinoprotein methanol dehydrogenases from Methylobacterium extorquens or Methylophilus W3A1. Eight W-shaped β-sheet motifs are arranged circularly in a propeller-like fashion forming a disk-shaped superbarrel. No electron density for a small subunit like that in methanol dehydrogenase could be found. The prosthetic group is located in the centre …

Freezing Transition Of A Strongly Dipolar Simple Fluid, G.T. Gao, Xiao Cheng Zeng

Xiao Cheng Zeng Publications

The freezing transition of a strongly dipolar Lennard-Jones fluid is investigated using Monte Carlo simulation. It is found that the system undergoes a ferroelectric liquid-to-solid transition when cooled under a constant pressure. Near the triple point the stable solid phase is a body-centered orthorhombic ferroelectric crystal; a metastable ferroelectric solid phase with distorted hexagonal lattice structure is also discovered. To locate the freezing point, Gibbs free energies of the solid and liquid phase are determined using a thermodynamic integration method.

Molecular Dynamics Simulation Of Supersaturated Vapor Nucleation In Slit Pore, K. Yasuoka, G.T. Gao, Xiao Cheng Zeng

Xiao Cheng Zeng Publications

Molecular dynamics simulations of nucleation of Lennard-Jones vapor confined in a slit pore have been performed. The walls of the slit pore are structureless walls; each wall interacts with vapor molecules via Lennard-Jones 9–3 potential. The rate of nucleation in the steady state is determined by analyzing time evolution of the cluster size distribution. At the same vapor density and temperature, the nucleation rate in the slit pore is higher than in the homogeneous vapor [K. Yasuoka and M. Matsumoto, J. Chem. Phys. 109, 8451 (1998)], irrespective of the strength of attraction between the wall and vapor molecules. However, this …

Surface Composition Of MnXCo1-XO Solid Solutions By X-Ray Photoelectron And Auger Spectroscopies, Marjorie Langell, F. Gevrey, M. W. Nydegger

Marjorie A. Langell Publications

Auger and X-ray photoelectron spectroscopies have been used to study the surface composition of Mn_xCo_1-xO (0 ≤ x ≤ 1) solid solutions. The polycrystalline materials, which are bulk homogeneous, present clear signs of deviation in surface composition at x_bulk ≈ 0.2–0.4 to become surface-enriched in manganese at the expense of the cobalt. Whether on stoichiometric or cobalt-depleted surfaces, cobalt retains the characteristic XPS 2p satellite structure and binding energies of the rock salt monoxide (CoO or Mn_xCo_1-xO) environment. Manganese 2p XP spectra are appropriately monoxide-like for the stoichiometric surfaces …

Heavily Fluorinated Sugar Analogs, Stephen G. Dimagno

Chemistry Department: Faculty Publications

Heavily fluorinated Sugar analogs of formula

wherein R₁ is selected from alkyl, alkenyl, aryl, CH₂OH, -CH₂-O-alkyl, -CH₂-O-aryl, -CH₂OPO₃H, -CH₂-O-carbohydrate, -CH₂-NH-peptide, or -CH₂-O-peptide; wherein R₂ is selected from hydroxy, -O-carbohydrate, -NH-peptide,

wherein R₃ is selected from H, halogen, lower alkyl, lower alkenyl, lower haloalkyl, lower haloalkenyl, amino, mono- or di-lower alkylamino; wherein R₄ is Selected from amino, hydroxy, alkoxy, or halogen; and wherein R₅ is H or amino. The compounds of formula (I) are useful as antiviral and antineoplastic agents …

Octafluoro-Meso Tetraarylporphyrins And Methods For Making These Compounds, Stephen G. Dimagno

Chemistry Department: Faculty Publications

The novel compounds of the present invention are f-octafluoro-meso-tetraarylporphyrins of formula (I) and their metallic complexes of formula (II):

B-octafluoro-meso-tetraaryl porphyrins are Synthesized by reacting 3,4-difluoropyrrole with an aromatic aldehyde in the presence of boron trifluoride etherate, followed by oxidation. The difluoropyrrole used in this reaction is pro duced by reacting 3,3,4,4-tetrafluoropyrroline or its corre sponding Salt, 3,3,4,4-tetrafluoropyrrolidinium Salt, with a base Such as potassium tert-butoxide. The metalloporphyrins of the present invention are Synthesized by deprontonating B-octafluoro-meso-tetraarylporphyrin ligands and treating Said ligands with metal ions.

A Small-System Ensemble Monte Carlo Simulation Of Supersaturated Vapor: Evaluation Of Barrier To Nucleation, K.J. Oh, Xiao Cheng Zeng

Xiao Cheng Zeng Publications

A small-system grand canonical ensemble Monte Carlo method is developed to evaluate cluster size distribution and barrier to the nucleation in a supersaturated Lennard-Jones vapor. The theoretical foundation is a physical cluster theory in which the Stillinger cluster is used as a prototypical physical cluster. Using method of Mayer’s cluster expansion, the cluster–vapor interaction is effectively taken into account. From a separate canonical ensemble Monte Carlo simulation using a test particle method, the averaged volume of the cluster is obtained and is also incorporated in the small-system ensemble simulation. By this implementation our simulation is computationally more efficient compared to …