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Approximate Solutions for a Self-Folding Problem of Carbon Nanotubes

Description: This paper treats approximate solutions for a self-folding problem of carbon nanotubes. It has been observed in the molecular dynamics calculations [1] that a carbon nanotube with a large aspect ratio can self-fold due to van der Waals force between the parts of the same carbon nanotube. The main issue in the self-folding problem is to determine the minimum threshold length of the carbon nanotube at which it becomes possible for the carbon nanotube to self-fold due to the van der Waals force. An approximate mathematical model based on the force method is constructed for the self-folding problem of carbon nanotubes, and it is solved exactly as an elastica problem using elliptic functions. Additionally, three other mathematical models are constructed based on the energy method. As a particular example, the lower and upper estimates for the critical threshold (minimum) length are determined based on both methods for the (5,5) armchair carbon nanotube.
Date: August 22, 2006
Creator: Mikata, Y.
Partner: UNT Libraries Government Documents Department

New developments for the site-specific attachment of protein to surfaces

Description: Protein immobilization on surfaces is of great importance in numerous applications in biology and biophysics. The key for the success of all these applications relies on the immobilization technique employed to attach the protein to the corresponding surface. Protein immobilization can be based on covalent or noncovalent interaction of the molecule with the surface. Noncovalent interactions include hydrophobic interactions, hydrogen bonding, van der Waals forces, electrostatic forces, or physical adsorption. However, since these interactions are weak, the molecules can get denatured or dislodged, thus causing loss of signal. They also result in random attachment of the protein to the surface. Site-specific covalent attachment of proteins onto surfaces, on the other hand, leads to molecules being arranged in a definite, orderly fashion and uses spacers and linkers to help minimize steric hindrances between the protein surface. This work reviews in detail some of the methods most commonly used as well as the latest developments for the site-specific covalent attachment of protein to solid surfaces.
Date: May 12, 2005
Creator: Camarero, J A
Partner: UNT Libraries Government Documents Department

A Computational Investigation of the Photophysical, Electronic and Bonding Properties of Exciplex-Forming Van der Waals Systems

Description: Calculations were performed on transition-metal complexes to (1) extrapolate the structure and bonding of the ground and phosphorescent states (2) determine the luminescence energies and (3) assist in difficult assignment of luminescent transitions. In the [Pt(SCN)4]2- complex, calculations determined that the major excited-state distortion is derived from a b2g bending mode rather than from the a1g symmetric stretching mode previously reported in the literature. Tuning of excimer formation was explained in the [Au(SCN)2]22- by interactions with the counterion. Weak bonding interactions and luminescent transitions were explained by calculation of Hg dimers, excimers and exciplexes formed with noble gases.
Date: December 2007
Creator: Sinha, Pankaj
Partner: UNT Libraries

Correlation of Zeno (Z = 1) line for supercritical fluids with vapor-liquid rectilinear diameters

Description: For a wide range of substances, extending well beyond the regime of corresponding states behavior, the contour in the temperature-density plane along which the compressibility factor Z = P/{rho}kT is the same as for an ideal gas is nearly linear. This Z = 1 contour, termed the Zeno line, begins deep in the liquid region and ascends as the density decreases to the Boyle point of the supercritical fluid, specified by the temperature T{sub B} for which (dZ/d{rho}){sub T} = 0 as {rho} {r_arrow} 0; equivalent, at T{sub B} the second virial coefficient vanishes. The slope of the Z = 1 line is {minus}B{sub 3}/(dB{sub 2}/dT), in terms of the third virial coefficient and the derivative of the second, evaluated at T{sub B}. Previous work has examined the Zeno line as a means to extend corresponding states and to enhance other practical approximations. Here the authors call attention to another striking aspect, a strong correlation with the line of rectilinear diameters defined by the average of the subcritical vapor and liquid densities. This correlation is obeyed well by empirical data for many substances and computer simulations for a Lennard-jones potential; the ratios of the intercepts and slopes for the Zeno and rectilinear diameter liens are remarkably close to those predicted by the van der Waals equation, 8/9 and 16/9, respectively. Properties of the slightly imperfect fluid far above the critical point thus implicitly determine the diameter of the vapor-liquid coexistence curve below the critical point.
Date: August 1, 1996
Creator: Ben-Amotz, D. & Herschbach, D.R.
Partner: UNT Libraries Government Documents Department

Roles of additives and surface control in slurry atomization. Final project report

Description: This project studies the rheology and airblast atomization of micronized coal slurries. Its major objectives are (1) to promote further understanding of the mechanisms and the roles of additives in airblast atomization of coal water slurry (CWS), and (2) to investigate the impacts of coal particle surface properties and interparticle forces on CWS rheology. We have found that the flow behavior index (n) of a suspension (or slurry) is determined by the relative importance of the interparticle van der Waals attraction and the interparticle electrostatic repulsion. The interparticle attraction, measured by the Hamaker constant scaled to the thermal energy at 25{degrees}C (A/kT), causes particle aggregation, which breaks down at high shear rates, and thus leads to slurry pseudoplastic behavior (n< 1). At a constant particle volume fraction and surface charge density (qualitatively measured by the zeta potential in deionized water), n decreases linearly as A/kT increases. The relative viscosity of the pseudoplastic suspension with respect to that of the suspending liquid is found to be independent of particle density and correlate well with the particle Peclet number which equals the particle diffusional relaxation time multiplied by shear rate. Specifically, the relative viscosities of the pseudoplastic glycerol/water coal slurry and the ethylene glycol/glycerol sand slurry, at same volume fractions as well as similar particle size distributions and liquid viscosities, as functions of the particle Peclet number fall along the same line.
Date: December 31, 1992
Creator: Tsai, S. C.
Partner: UNT Libraries Government Documents Department

Roles of additives and surface control in slurry atomization. Quarterly report, April 5, 1990

Description: This quarterly report describes a quantitative correlation between the flow behavior index of a micronized coal slurry and the interparticular van der Waals attraction force as measured by the Hamaker constant. Preliminary results on the effects of interparticular electrostatic repulsion and the liquid viscosity on both the flow behavior and the relative viscosity are also presented.
Date: March 1, 1990
Creator: Tsai, S. C.
Partner: UNT Libraries Government Documents Department

Cell multipole method for molecular simulations in bulk and confined systems

Description: One of the bottlenecks in molecular simulations is to treat large systems involving electrostatic interactions. Computational time in conventional molecular simulation methods scales with O(N{sup 2}), where N is the number of atoms. With the emergence of the cell multipole method (CMM) and massively parallel supercomputers, simulations of 10 million atoms have been performed. In this work, the optimal hierarchy cell level and the algorithm for Taylor expansion were recommended for fast and accurate molecular dynamics (MD) simulations of three-dimensional (3D) systems. CMM was then extended to treat quasi-two-dimensional (2D) systems, which is very important for condensed matter physics problems. In addition, CMM was applied to grand canonical ensemble Monte Carlo (GCMC) simulations for both 3D and 2D systems. Under the optimal conditions, the results show that computational time is approximately linear with N for large systems, average error in total potential energy is less than {approx}1%, and RMS force is about 0.015 for 3D and 2D systems when compared with the Ewald summation.
Date: August 2002
Creator: Zheng, Jie; Balasundaram, Ramkumar; Gehrke, Stevin H.; Heffelfinger, Grant S.; Goddard, William A. III & Jiang, Shaoyi
Partner: UNT Libraries Government Documents Department

Modeling and design optimization of adhesion between surfaces at the microscale.

Description: This research applies design optimization techniques to structures in adhesive contact where the dominant adhesive mechanism is the van der Waals force. Interface finite elements are developed for domains discretized by beam elements, quadrilateral elements or triangular shell elements. Example analysis problems comparing finite element results to analytical solutions are presented. These examples are then optimized, where the objective is matching a force-displacement relationship and the optimization variables are the interface element energy of adhesion or the width of beam elements in the structure. Several parameter studies are conducted and discussed.
Date: August 1, 2008
Creator: Sylves, Kevin T. (University of Colorado, Boulder, CO)
Partner: UNT Libraries Government Documents Department

A locally analytic density functional theory describing adsorption and condensation in microporous materials

Description: The fluid density distribution within microscopic pores is determined by solving integral equations relating to the local chemical potential to the Van der Waals attractions and hard sphere repulsions of surrounding material. To avoid resolving the density distribution on sub-molecular scales, the governing equations are averaged over zones of molecular size using analytic functions to represent local density variations within each zone. These local density profiles range form singularities to uniform distributions depending on the local variation of the potential field. Sample calculations indicate that this integral approach yields results in very good agreement with those based on traditional density functional theory (DFT), while reducing computing times by factors of 10{sup 3} to 10{sup 4} for one- dimensional geometries.
Date: February 1, 1997
Creator: Nilson, R.H. & Griffiths, S.K.
Partner: UNT Libraries Government Documents Department

Interfacial adhesion at the molecular level

Description: Interfacial adhesion is of extraordinary technological importance and has long been of intense scientific interest. However, the study of the adhesive bond and its failure is made difficult by the complexity of the interfacial interaction and the problems involved with establishing carefully characterized and controlled interfacial surfaces and that of quantitatively evaluating the bonding after its formation. In the present work, we outline the results of studies using Interfacial Force Microscopy (IFM) to study the adhesive bond formation and failure between (1) differing end-group combinations on self-assembling monolayer (SAM) films covering Au surfaces and (2) between clean surfaces of a W probe and a Au single-crystal sample. The IFM is a scanning probe technique distinguished by its use of a mechanically stable, zero-compliance force sensor. This sensor permits the study of the interfacial force as a function of separation without the mechanical instability giving rise to the {open_quotes}jump-to-contact{close_quotes} seen in all presently used displacement-based sensors, such as the surface forces apparatus and the atomic force microscope. Thus, information can be obtained concerning the details of the adhesive bond formation and failure over the entire range of the interfacial interaction. We demonstrate that such measurements yield valuable quantitative information concerning the individual bond strengths between chemically distinct SAM end groups and show that the clean metal-surface interaction is dominated by surface roughness and plastic deformation.
Date: December 31, 1997
Creator: Houston, J.E.; Michalske, T.A. & Crooks, R.M.
Partner: UNT Libraries Government Documents Department

Calculation of Hamaker constants in non-aqueous fluid media

Description: Calculations of the Hamaker constants representing the van der Waals interactions between conductor, resistor and dielectric materials are performed using Lifshitz theory. The calculation of the parameters for the Ninham-Parsegian relationship for several non-aqueous liquids has been derived based on literature dielectric data. Discussion of the role of van der Waals forces in the dispersion of particles is given for understanding paste formulation. Experimental measurements of viscosity are presented to show the role of dispersant truncation of attractive van der Waals forces.
Date: May 9, 2000
Creator: BELL,NELSON S. & DIMOS,DUANE B.
Partner: UNT Libraries Government Documents Department

Study of clusters using negative ion photodetachment spectroscopy

Description: The weak van der Waals interaction between an open-shell halogen atom and a closed-shell atom or molecule has been investigated using zero electron kinetic energy (ZEKE) spectroscopy. This technique is also applied to study the low-lying electronic states in GaAs and GaAs{sup {minus}}. In addition, the spectroscopy and electron detachment dynamics of several small carbon cluster anions are studied using resonant multiphoton detachment spectroscopy.
Date: December 1, 1995
Creator: Zhao, Yuexing
Partner: UNT Libraries Government Documents Department

Attractive interaction between an atom and a surface

Description: Using a general self-energy formalism we examine the interaction between an atom and a surface. Considered in detail are deviations from the Van der Waals force due to recoil and finite velocity of the particle. Calculations for positronium near a metal surface show that for such systems recoil and velocity effects are significant even at very low energies. We also examine the mechanisms for energy exchange with the surface and calculations show that single quantum events do not always dominate the exchange rates. 8 references, 2 figures.
Date: January 1, 1983
Creator: Manson, J.R. & Ritchie, R.H.
Partner: UNT Libraries Government Documents Department

Dynamics of charge-transfer excited states relevant to photochemical energy conversion. Progress report, June 1, 1991--November 15, 1991

Description: The primary objective of the research program is to gain a fundamental understanding of the factors governing the efficiency of excited-state charge transfer CT interactions between two chromophores that are brought together in close proximity, either by a very short covalent linkage or by ground-state complex formation. CT and van der Walls (vdW), interactions in covalently bonded bichromophoric compounds in condensed phase, as well as those in vdW complexes in supersonic jets, are being investigated using laser-based techniques under a variety of experimental conditions. This progress report is divided into three parts, according to the class of molecular systems and the phase (liquid vs. gas) in which the excited-state interactions are probed. The first is concerned with the excited states of bridged diaryl compounds in the condensed phase. The second involves the excited states of vdW complexes in supersonic jets. Finally, the third, is concerned with the excited states of electron donor-acceptor (EDA) systems in both the condensed phase and supersonic jets. In each of these studies, we are concerned with the interchromophore interactions ranging from weak vdW forces to strong CT forces, and the factors determining whether the interaction forces are weak or strong in related molecules.
Date: November 1, 1991
Creator: Lim, E. C.
Partner: UNT Libraries Government Documents Department

The nucleation and growth of calcium oxalate monohydrate on self- assembled monolayers (SAMs)

Description: A physical chemical approach was used to study calcium oxalate monohydrate (COM) nucleation and growth on various organic interfaces. Self-assembling monolayers (SAMs), containing derivatized organic functional groups, were designed to mimic various amino acid residues present in both urine and stone matrix macromolecules. Derivatized surfaces include SAMs with terminal methyl, bromo, imidazole, and thiazolidine-carboxylic acid functional groups. Pronounced differences in COM deposition were observed for the various interfaces with the imidazole and thiazolidine surfaces having the greatest effect and the methyl and bromo groups having little or no nucleating potential.
Date: May 1, 1992
Creator: Campbell, A. A.; Tarasevich, B. J.; Graff, G. L.; Fryxell, G. E. & Rieke, P. C.
Partner: UNT Libraries Government Documents Department

Photodissociation and spectroscopy of gas phase bimetallic clusters. Final report, September 15, 1990--September 14, 1993

Description: Focus is the study of gas phase metal clusters to evaluate their potential to model fundamental interactions on metal surfaces. Chemical bonding between component atoms in metal clusters and physisorption on cluster surfaces are studied. Electronic spectra, vibrational frequencies, and bond dissociation energies are measured for both neutral and ionized clusters using laser/mass spectrometry. Interest is on bimetallic cluster systems and how they compare to pure metal clusters. The following were studied: Bi/Cr, Bi/Fe, Pb/Sb, Ag{sub 2}-rare gas, Ag-Al, Ag-K, Ag-Na, Ag-Li, and Ag{sub 3}.
Date: December 31, 1993
Creator: Duncan, M. A.
Partner: UNT Libraries Government Documents Department

[Roles of additives and surface control in slurry atomization]. Quarterly report

Description: As reported in the quarterly report of March of 1992, the relative viscosity of a Newtonian Coal Water Slurry (CWS) in the presence of an anionic polymeric dispersant is an order of magnitude higher than the prediction of the well established Krieger-Dougherty Equation which describes the relative viscosity of a non-aggregated Newtonian suspension as a function of particle volume fraction. Note that the anionic dispersant is used in such a quantity that the resulting interparticle electrostatic repulsion counter-balances the interparticle van der Waals attraction. Investigation continues to determine the mechanisms of such excess energy dissipation under shear. New experimental results are presented in this report to verify the role of the anionic polymeric dispersant in such excess energy dissipation of CWS.
Date: June 1, 1992
Creator: Tsai, S. C.
Partner: UNT Libraries Government Documents Department

[Molecular interactions in dilute supercritical mixtures: Molecular dynamics investigation]. Final technical report, December 1, 1990--August 31, 1993

Description: Research was done in the following areas: computational and theoretical studies of molecular interactions in supercritical mixtures; supercooled liquids, network fluids, and glasses; and fast algorithms for simulating large systems on a vector processor.
Date: December 31, 1993
Creator: Debenedetti, P. G.
Partner: UNT Libraries Government Documents Department

Thermochemistry, kinetics and spectroscopy of KrF and Kr{sub 2}F

Description: The subcontract from Los Alamos National Laboratory to Kansas State University has been completed and this is the final report. The progress under this contract is described in three sections (i) electronic quenching kinetics of KrF(B,C) and Kr{sub 2}F(4{sup 2}{Gamma}) molecules, (ii) photochemical excitation of van der Waals molecules containing Xe and Kr, and (iii) cumulative listing of papers published with support of this contract.
Date: January 1, 1995
Creator: Setser, D. W.
Partner: UNT Libraries Government Documents Department

Dynamics of charge-transfer excited states relevant to photochemical energy conversion

Description: The primary objective of the research program is to gain a fundamental understanding of the factors governing the efficiency of excited-state charge transfer CT interactions between two chromophores that are brought together in close proximity, either by a very short covalent linkage or by ground-state complex formation. CT and van der Walls (vdW), interactions in covalently bonded bichromophoric compounds in condensed phase, as well as those in vdW complexes in supersonic jets, are being investigated using laser-based techniques under a variety of experimental conditions. This progress report is divided into three parts, according to the class of molecular systems and the phase (liquid vs. gas) in which the excited-state interactions are probed. The first is concerned with the excited states of bridged diaryl compounds in the condensed phase. The second involves the excited states of vdW complexes in supersonic jets. Finally, the third, is concerned with the excited states of electron donor-acceptor (EDA) systems in both the condensed phase and supersonic jets. In each of these studies, we are concerned with the interchromophore interactions ranging from weak vdW forces to strong CT forces, and the factors determining whether the interaction forces are weak or strong in related molecules.
Date: November 1, 1991
Creator: Lim, E.C.
Partner: UNT Libraries Government Documents Department

Excited state proton transfer in 9-aminoacridine carboxamides in water and in DNA

Description: The 9-aminoacridine molecule is important in several different fields of chemistry. The absorption and fluorescence spectra of this compound are pH sensitive and it is this property that allowed it to be used as a pH probe in different chemical environments. The compound exhibits proton transfer reactions which are among the most fundamental of chemical reactions. The planarity of 9-aminoacridine allows it to intercalate into DNA. Intercalation is a process in which the aromatic flat surface of the intercalator inserts between adjacent base pairs of DNA. The large surface area of 9-aminoacridine`s fused tricyclic ring system allows strong intercalative binding through van der Waals attractions. 9-aminoacridine and many of its derivatives have been tried as possible antitumor drugs. The cytotoxicity of an antitumor agent can be dramatically increased through the addition of one or two cationic side chains. This increase in cytotoxicity using the 9-aminoacridine compound as a parent molecule has been investigated through various derivatives with cationic side chains consisting of different number of carbon atoms between the proximal and distal N atoms. Similar derivatives varied the position of the carboxamide side chain on the aromatic ring system. The objective of this work is to first create a baseline study of the excited state kinetics of the 9-aminoacridine carboxamides in the absence of DNA. The baseline study will allow the excited state kinetics of these antitumor drugs when placed in DNA to be more fully understood.
Date: November 1, 1995
Creator: Smith, C.A.
Partner: UNT Libraries Government Documents Department

(Physics and chemistry of van der Waals particles)

Description: Accounts are given of the two major international conferences on the physics and chemistry of small particles, commonly referred to as van der Waals particles. Details of special interest to Oak Ridge National Laboratory personnel are cited. Information exchanges at Freiburg and Paris are described.
Date: October 8, 1990
Creator: Klots, C.E.
Partner: UNT Libraries Government Documents Department