β-connectin studies by small-angle x-ray scattering and single-molecule force spectroscopy by atomic force microscopy

NASA Astrophysics Data System (ADS)

Marchetti, S.; Sbrana, F.; Toscano, A.; Fratini, E.; Carlà, M.; Vassalli, M.; Tiribilli, B.; Pacini, A.; Gambi, C. M. C.

2011-05-01

The three-dimensional structure and the mechanical properties of a β-connectin fragment from human cardiac muscle, belonging to the I band, from I27 to I34, were investigated by small-angle x-ray scattering (SAXS) and single-molecule force spectroscopy (SMFS). This molecule presents an entropic elasticity behavior, associated to globular domain unfolding, that has been widely studied in the last 10 years. In addition, atomic force microscopy based SMFS experiments suggest that this molecule has an additional elastic regime, for low forces, probably associated to tertiary structure remodeling. From a structural point of view, this behavior is a mark of the fact that the eight domains in the I27-I34 fragment are not independent and they organize in solution, assuming a well-defined three-dimensional structure. This hypothesis has been confirmed by SAXS scattering, both on a diluted and a concentrated sample. Two different models were used to fit the SAXS curves: one assuming a globular shape and one corresponding to an elongated conformation, both coupled with a Coulomb repulsion potential to take into account the protein-protein interaction. Due to the predominance of the structure factor, the effective shape of the protein in solution could not be clearly disclosed. By performing SMFS by atomic force microscopy, mechanical unfolding properties were investigated. Typical sawtooth profiles were obtained and the rupture force of each unfolding domain was estimated. By fitting a wormlike chain model to each peak of the sawtooth profile, the entropic elasticity of octamer was described.

Effect of calcium concentration on the structure of casein micelles in thin films.

PubMed

Müller-Buschbaum, P; Gebhardt, R; Roth, S V; Metwalli, E; Doster, W

2007-08-01

The structure of thin casein films prepared with spin-coating is investigated as a function of the calcium concentration. Grazing incidence small-angle x-ray scattering and atomic force microscopy are used to probe the micelle structure. For comparison, the corresponding casein solutions are investigated with dynamic light-scattering experiments. In the thin films with added calcium three types of casein structures, aggregates, micelles, and mini-micelles, are observed in coexistence with atomic force microscopy and grazing incidence small-angle x-ray scattering. With increasing calcium concentration, the size of the aggregates strongly increases, while the size of micelles slightly decreases and the size of the mini-micelles increases. This effect is explained in the framework of the particle-stabilizing properties of the hairy layer of kappa-casein surrounding the casein micelles.

Effect of Calcium Concentration on the Structure of Casein Micelles in Thin Films

PubMed Central

Müller-Buschbaum, P.; Gebhardt, R.; Roth, S. V.; Metwalli, E.; Doster, W.

2007-01-01

The structure of thin casein films prepared with spin-coating is investigated as a function of the calcium concentration. Grazing incidence small-angle x-ray scattering and atomic force microscopy are used to probe the micelle structure. For comparison, the corresponding casein solutions are investigated with dynamic light-scattering experiments. In the thin films with added calcium three types of casein structures, aggregates, micelles, and mini-micelles, are observed in coexistence with atomic force microscopy and grazing incidence small-angle x-ray scattering. With increasing calcium concentration, the size of the aggregates strongly increases, while the size of micelles slightly decreases and the size of the mini-micelles increases. This effect is explained in the framework of the particle-stabilizing properties of the hairy layer of κ-casein surrounding the casein micelles. PMID:17496032

Atomic oxygen effects on thin film space coatings studied by spectroscopic ellipsometry, atomic force microscopy, and laser light scattering

NASA Technical Reports Server (NTRS)

Synowicki, R. A.; Hale, Jeffrey S.; Woollam, John A.

1992-01-01

The University of Nebraska is currently evaluating Low Earth Orbit (LEO) simulation techniques as well as a variety of thin film protective coatings to withstand atomic oxygen (AO) degradation. Both oxygen plasma ashers and an electron cyclotron resonance (ECR) source are being used for LEO simulation. Thin film coatings are characterized by optical techniques including Variable Angle Spectroscopic Ellipsometry, Optical spectrophotometry, and laser light scatterometry. Atomic Force Microscopy (AFM) is also used to characterize surface morphology. Results on diamondlike carbon (DLC) films show that DLC degrades with simulated AO exposure at a rate comparable to Kapton polyimide. Since DLC is not as susceptible to environmental factors such as moisture absorption, it could potentially provide more accurate measurements of AO fluence on short space flights.

Nano-Wilhelmy investigation of dynamic wetting properties of AFM tips through tip-nanobubble interaction

PubMed Central

Wang, Yuliang; Wang, Huimin; Bi, Shusheng; Guo, Bin

2016-01-01

The dynamic wetting properties of atomic force microscopy (AFM) tips are of much concern in many AFM-related measurement, fabrication, and manipulation applications. In this study, the wetting properties of silicon and silicon nitride AFM tips are investigated through dynamic contact angle measurement using a nano-Wilhelmy balance based method. This is done by capillary force measurement during extension and retraction motion of AFM tips relative to interfacial nanobubbles. The working principle of the proposed method and mathematic models for dynamic contact angle measurement are presented. Geometric models of AFM tips were constructed using scanning electronic microscopy (SEM) images taken from different view directions. The detailed process of tip-nanobubble interaction was investigated using force-distance curves of AFM on nanobubbles. Several parameters including nanobubble height, adhesion and capillary force between tip and nanobubbles are extracted. The variation of these parameters was studied over nanobubble surfaces. The dynamic contact angles of the AFM tips were calculated from the capillary force measurements. The proposed method provides direct measurement of dynamic contact angles for AFM tips and can also be taken as a general approach for nanoscale dynamic wetting property investigation. PMID:27452115

Nano-Wilhelmy investigation of dynamic wetting properties of AFM tips through tip-nanobubble interaction

NASA Astrophysics Data System (ADS)

Wang, Yuliang; Wang, Huimin; Bi, Shusheng; Guo, Bin

2016-07-01

The dynamic wetting properties of atomic force microscopy (AFM) tips are of much concern in many AFM-related measurement, fabrication, and manipulation applications. In this study, the wetting properties of silicon and silicon nitride AFM tips are investigated through dynamic contact angle measurement using a nano-Wilhelmy balance based method. This is done by capillary force measurement during extension and retraction motion of AFM tips relative to interfacial nanobubbles. The working principle of the proposed method and mathematic models for dynamic contact angle measurement are presented. Geometric models of AFM tips were constructed using scanning electronic microscopy (SEM) images taken from different view directions. The detailed process of tip-nanobubble interaction was investigated using force-distance curves of AFM on nanobubbles. Several parameters including nanobubble height, adhesion and capillary force between tip and nanobubbles are extracted. The variation of these parameters was studied over nanobubble surfaces. The dynamic contact angles of the AFM tips were calculated from the capillary force measurements. The proposed method provides direct measurement of dynamic contact angles for AFM tips and can also be taken as a general approach for nanoscale dynamic wetting property investigation.

Wetting of nanophases: Nanobubbles, nanodroplets and micropancakes on hydrophobic surfaces.

PubMed

An, Hongjie; Liu, Guangming; Craig, Vincent S J

2015-08-01

The observation by Atomic Force Microscopy of a range of nanophases on hydrophobic surfaces poses some challenging questions, not only related to the stability of these objects but also regarding their wetting properties. Spherical capped nanobubbles are observed to exhibit contact angles that far exceed the macroscopic contact angle measured for the same materials, whereas nanodroplets exhibit contact angles that are much the same as the macroscopic contact angle. Micropancakes are reported to consist of gas, in which case their wetting properties are mysterious. They should only be stable when the van der Waals forces act to thicken the film whereas for a gas, the van der Waals forces will always act to thin the film. Here we examine the available evidence and contribute some additional experiments in order to review our understanding of the wetting properties of these nanophases. We demonstrate that if in fact micropancakes consist of a contaminant their wetting properties can be explained, though the very high contact angles of nanobubbles remain unexplained. Copyright © 2014 Elsevier B.V. All rights reserved.

Interface morphology studies of liquid phase epitaxy grown HgCdTe films by atomic force microscopy

NASA Astrophysics Data System (ADS)

Azoulay, M.; George, M. A.; Burger, A.; Collins, W. E.; Silberman, E.

1994-04-01

In this paper we report an investigation of the morphology of the interfaces of liquid phase epitaxy (LPE) grown HgCdTe thin films on CdTe and CdZnTe substrates by atomic force microscopy (AFM) on freshly cleaved (110) crystallographic planes. An empirical observation which may be linked to lattice mismatch was indicated by an angle between the cleavage steps of the substrate to those of the film. The precipitates with size ranging from 5 nm to 20 nm were found to be most apparent near the interface.

Realistic sampling of amino acid geometries for a multipolar polarizable force field

PubMed Central

Hughes, Timothy J.; Cardamone, Salvatore

2015-01-01

The Quantum Chemical Topological Force Field (QCTFF) uses the machine learning method kriging to map atomic multipole moments to the coordinates of all atoms in the molecular system. It is important that kriging operates on relevant and realistic training sets of molecular geometries. Therefore, we sampled single amino acid geometries directly from protein crystal structures stored in the Protein Databank (PDB). This sampling enhances the conformational realism (in terms of dihedral angles) of the training geometries. However, these geometries can be fraught with inaccurate bond lengths and valence angles due to artefacts of the refinement process of the X‐ray diffraction patterns, combined with experimentally invisible hydrogen atoms. This is why we developed a hybrid PDB/nonstationary normal modes (NM) sampling approach called PDB/NM. This method is superior over standard NM sampling, which captures only geometries optimized from the stationary points of single amino acids in the gas phase. Indeed, PDB/NM combines the sampling of relevant dihedral angles with chemically correct local geometries. Geometries sampled using PDB/NM were used to build kriging models for alanine and lysine, and their prediction accuracy was compared to models built from geometries sampled from three other sampling approaches. Bond length variation, as opposed to variation in dihedral angles, puts pressure on prediction accuracy, potentially lowering it. Hence, the larger coverage of dihedral angles of the PDB/NM method does not deteriorate the predictive accuracy of kriging models, compared to the NM sampling around local energetic minima used so far in the development of QCTFF. © 2015 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. PMID:26235784

Probing Membrane Order and Topography in Supported Lipid Bilayers by Combined Polarized Total Internal Reflection Fluorescence-Atomic Force Microscopy

PubMed Central

Oreopoulos, John; Yip, Christopher M.

2009-01-01

Determining the local structure, dynamics, and conformational requirements for protein-protein and protein-lipid interactions in membranes is critical to understanding biological processes ranging from signaling to the translocating and membranolytic action of antimicrobial peptides. We report here the application of a combined polarized total internal reflection fluorescence microscopy-in situ atomic force microscopy platform. This platform's ability to image membrane orientational order was demonstrated on DOPC/DSPC/cholesterol model membranes containing the fluorescent membrane probe, DiI-C20 or BODIPY-PC. Spatially resolved order parameters and fluorophore tilt angles extracted from the polarized total internal reflection fluorescence microscopy images were in good agreement with the topographical details resolved by in situ atomic force microscopy, portending use of this technique for high-resolution characterization of membrane domain structures and peptide-membrane interactions. PMID:19254557

Imaging surface nanobubbles at graphite-water interfaces with different atomic force microscopy modes.

PubMed

Yang, Chih-Wen; Lu, Yi-Hsien; Hwang, Ing-Shouh

2013-05-08

We have imaged nanobubbles on highly ordered pyrolytic graphite (HOPG) surfaces in pure water with different atomic force microscopy (AFM) modes, including the frequency-modulation, the tapping, and the PeakForce techniques. We have compared the performance of these modes in obtaining the surface profiles of nanobubbles. The frequency-modulation mode yields a larger height value than the other two modes and can provide more accurate measurement of the surface profiles of nanobubbles. Imaging with PeakForce mode shows that a nanobubble appears smaller and shorter with increasing peak force and disappears above a certain peak force, but the size returns to the original value when the peak force is reduced. This indicates that imaging with high peak forces does not cause gas removal from the nanobubbles. Based on the presented findings and previous AFM observations, the existing models for nanobubbles are reviewed and discussed. The model of gas aggregate inside nanobubbles provides a better explanation for the puzzles of the high stability and the contact angle of surface nanobubbles.

New force field for molecular simulation of guanidinium-based ionic liquids.

PubMed

Liu, Xiaomin; Zhang, Suojiang; Zhou, Guohui; Wu, Guangwen; Yuan, Xiaoliang; Yao, Xiaoqian

2006-06-22

An all-atom force field was proposed for a new class of room temperature ionic liquids (RTILs), N,N,N',N'-tetramethylguanidinium (TMG) RTILs. The model is based on the AMBER force field with modifications on several parameters. The refinements include (1) fitting the vibration frequencies for obtaining force coefficients of bonds and angles against the data obtained by ab initio calculations and/or by experiments and (2) fitting the torsion energy profiles of dihedral angles for obtaining torsion parameters against the data obtained by ab initio calculations. To validate the force field, molecular dynamics (MD) simulations at different temperatures were performed for five kinds of RTILs, where TMG acts as a cation and formate, lactate, perchlorate, trifluoroacetate, and trifluoromethylsulfonate act as anions. The predicted densities were in good agreement with the experimental data. Radial distribution functions (RDFs) and spatial distribution functions (SDFs) were investigated to depict the microscopic structures of the RTILs.

High indium content homogenous InAlN layers grown by plasma-assisted molecular beam epitaxy

NASA Astrophysics Data System (ADS)

Kyle, Erin C. H.; Kaun, Stephen W.; Wu, Feng; Bonef, Bastien; Speck, James S.

2016-11-01

InAlN grown by plasma-assisted molecular beam epitaxy often contains a honeycomb microstructure. The honeycomb microstructure consists of 5-10 nm diameter aluminum-rich regions which are surrounded by indium-rich regions. Layers without this microstructure were previously developed for nominally lattice-matched InAlN and have been developed here for higher indium content InAlN. In this study, InAlN was grown in a nitrogen-rich environment with high indium to aluminum flux ratios at low growth temperatures. Samples were characterized by high-resolution x-ray diffraction, atomic force microscopy, high-angle annular dark-field scanning transmission electron microscopy, and atom probe tomography. Atomic force microscopy showed InAlN layers grown at temperatures below 450 °C under nitrogen-rich conditions were free of droplets. InAlN films with indium contents up to 81% were grown at temperatures between 410 and 440 °C. High-angle annular dark-field scanning transmission electron microscopy and atom probe tomography showed no evidence of honeycomb microstructure for samples with indium contents of 34% and 62%. These layers are homogeneous and follow a random alloy distribution. A growth diagram for InAlN of all indium contents is reported.

Atomic configurations at InAs partial dislocation cores associated with Z-shape faulted dipoles.

PubMed

Li, Luying; Gan, Zhaofeng; McCartney, Martha R; Liang, Hanshuang; Yu, Hongbin; Gao, Yihua; Wang, Jianbo; Smith, David J

2013-11-15

The atomic arrangements of two types of InAs dislocation cores associated by a Z-shape faulted dipole are observed directly by aberration-corrected high-angle annular-dark-field imaging. Single unpaired columns of different atoms in a matrix of dumbbells are clearly resolved, with observable variations of bonding lengths due to excess Coulomb force from bare ions at the dislocation core. The corresponding geometric phase analysis provides confirmation that the dislocation cores serve as origins of strain field inversion while stacking faults maintain the existing strain status.

Further along the Road Less Traveled: AMBER ff15ipq, an Original Protein Force Field Built on a Self-Consistent Physical Model

PubMed Central

2016-01-01

We present the AMBER ff15ipq force field for proteins, the second-generation force field developed using the Implicitly Polarized Q (IPolQ) scheme for deriving implicitly polarized atomic charges in the presence of explicit solvent. The ff15ipq force field is a complete rederivation including more than 300 unique atomic charges, 900 unique torsion terms, 60 new angle parameters, and new atomic radii for polar hydrogens. The atomic charges were derived in the context of the SPC/Eb water model, which yields more-accurate rotational diffusion of proteins and enables direct calculation of nuclear magnetic resonance (NMR) relaxation parameters from molecular dynamics simulations. The atomic radii improve the accuracy of modeling salt bridge interactions relative to contemporary fixed-charge force fields, rectifying a limitation of ff14ipq that resulted from its use of pair-specific Lennard-Jones radii. In addition, ff15ipq reproduces penta-alanine J-coupling constants exceptionally well, gives reasonable agreement with NMR relaxation rates, and maintains the expected conformational propensities of structured proteins/peptides, as well as disordered peptides—all on the microsecond (μs) time scale, which is a critical regime for drug design applications. These encouraging results demonstrate the power and robustness of our automated methods for deriving new force fields. All parameters described here and the mdgx program used to fit them are included in the AmberTools16 distribution. PMID:27399642

B-spline tight frame based force matching method

NASA Astrophysics Data System (ADS)

Yang, Jianbin; Zhu, Guanhua; Tong, Dudu; Lu, Lanyuan; Shen, Zuowei

2018-06-01

In molecular dynamics simulations, compared with popular all-atom force field approaches, coarse-grained (CG) methods are frequently used for the rapid investigations of long time- and length-scale processes in many important biological and soft matter studies. The typical task in coarse-graining is to derive interaction force functions between different CG site types in terms of their distance, bond angle or dihedral angle. In this paper, an ℓ1-regularized least squares model is applied to form the force functions, which makes additional use of the B-spline wavelet frame transform in order to preserve the important features of force functions. The B-spline tight frames system has a simple explicit expression which is useful for representing our force functions. Moreover, the redundancy of the system offers more resilience to the effects of noise and is useful in the case of lossy data. Numerical results for molecular systems involving pairwise non-bonded, three and four-body bonded interactions are obtained to demonstrate the effectiveness of our approach.

A general method for the derivation of the functional forms of the effective energy terms in coarse-grained energy functions of polymers. I. Backbone potentials of coarse-grained polypeptide chains

NASA Astrophysics Data System (ADS)

Sieradzan, Adam K.; Makowski, Mariusz; Augustynowicz, Antoni; Liwo, Adam

2017-03-01

A general and systematic method for the derivation of the functional expressions for the effective energy terms in coarse-grained force fields of polymer chains is proposed. The method is based on the expansion of the potential of mean force of the system studied in the cluster-cumulant series and expanding the all-atom energy in the Taylor series in the squares of interatomic distances about the squares of the distances between coarse-grained centers, to obtain approximate analytical expressions for the cluster cumulants. The primary degrees of freedom to average about are the angles for collective rotation of the atoms contained in the coarse-grained interaction sites about the respective virtual-bond axes. The approach has been applied to the revision of the virtual-bond-angle, virtual-bond-torsional, and backbone-local-and-electrostatic correlation potentials for the UNited RESidue (UNRES) model of polypeptide chains, demonstrating the strong dependence of the torsional and correlation potentials on virtual-bond angles, not considered in the current UNRES. The theoretical considerations are illustrated with the potentials calculated from the ab initio potential-energy surface of terminally blocked alanine by numerical integration and with the statistical potentials derived from known protein structures. The revised torsional potentials correctly indicate that virtual-bond angles close to 90° result in the preference for the turn and helical structures, while large virtual-bond angles result in the preference for polyproline II and extended backbone geometry. The revised correlation potentials correctly reproduce the preference for the formation of β-sheet structures for large values of virtual-bond angles and for the formation of α-helical structures for virtual-bond angles close to 90°.

Morphology and crystallinity of ZnS nanocolumns prepared by glancing angle deposition.

PubMed

Lu, Lifang; Zhang, Fujun; Xu, Zheng; Zhao, Suling; Wang, Yongsheng

2010-03-01

ZnS films with different morphologies and nanometer structures were fabricated via high vacuum electron beam deposition by changing the oblique angle alpha between the incoming particle flux and the substrate normal. The morphology and crystallinity of ZnS nanocrystalline films prepared on the substrates at alpha = 0 degrees and 80 degrees were characterized by scanning electron microscopy (SEM), atomic force microscopy (AFM), and X-ray diffraction. These experimental results show that the ZnS nanocolumn structure was formed at the situation of alpha = 80 degrees. The incidence angle also strongly influenced the crystallinity of thin films. The most intensive diffraction peaks changed from (220) to (111) when the incidence angle was set to 0 degrees and 80 degrees. The dynamic growth process of ZnS films at alpha = 0 degrees and 80 degrees has been analyzed by shadow effect and atomic surface diffusion. The transmittance spectra of the ZnS thin films prepared at different oblique angles were measured, and the transmissivity of ZnS nanocolumn thin films was enhanced compared with ZnS thin films prepared by normal deposition in the visible light range.

High-Resolution Crystal Structures of Protein Helices Reconciled with Three-Centered Hydrogen Bonds and Multipole Electrostatics

PubMed Central

Kuster, Daniel J.; Liu, Chengyu; Fang, Zheng; Ponder, Jay W.; Marshall, Garland R.

2015-01-01

Theoretical and experimental evidence for non-linear hydrogen bonds in protein helices is ubiquitous. In particular, amide three-centered hydrogen bonds are common features of helices in high-resolution crystal structures of proteins. These high-resolution structures (1.0 to 1.5 Å nominal crystallographic resolution) position backbone atoms without significant bias from modeling constraints and identify Φ = -62°, ψ = -43 as the consensus backbone torsional angles of protein helices. These torsional angles preserve the atomic positions of α-β carbons of the classic Pauling α-helix while allowing the amide carbonyls to form bifurcated hydrogen bonds as first suggested by Némethy et al. in 1967. Molecular dynamics simulations of a capped 12-residue oligoalanine in water with AMOEBA (Atomic Multipole Optimized Energetics for Biomolecular Applications), a second-generation force field that includes multipole electrostatics and polarizability, reproduces the experimentally observed high-resolution helical conformation and correctly reorients the amide-bond carbonyls into bifurcated hydrogen bonds. This simple modification of backbone torsional angles reconciles experimental and theoretical views to provide a unified view of amide three-centered hydrogen bonds as crucial components of protein helices. The reason why they have been overlooked by structural biologists depends on the small crankshaft-like changes in orientation of the amide bond that allows maintenance of the overall helical parameters (helix pitch (p) and residues per turn (n)). The Pauling 3.613 α-helix fits the high-resolution experimental data with the minor exception of the amide-carbonyl electron density, but the previously associated backbone torsional angles (Φ, Ψ) needed slight modification to be reconciled with three-atom centered H-bonds and multipole electrostatics. Thus, a new standard helix, the 3.613/10-, Némethy- or N-helix, is proposed. Due to the use of constraints from monopole force fields and assumed secondary structures used in low-resolution refinement of electron density of proteins, such structures in the PDB often show linear hydrogen bonding. PMID:25894612

High-resolution crystal structures of protein helices reconciled with three-centered hydrogen bonds and multipole electrostatics.

PubMed

Kuster, Daniel J; Liu, Chengyu; Fang, Zheng; Ponder, Jay W; Marshall, Garland R

2015-01-01

Theoretical and experimental evidence for non-linear hydrogen bonds in protein helices is ubiquitous. In particular, amide three-centered hydrogen bonds are common features of helices in high-resolution crystal structures of proteins. These high-resolution structures (1.0 to 1.5 Å nominal crystallographic resolution) position backbone atoms without significant bias from modeling constraints and identify Φ = -62°, ψ = -43 as the consensus backbone torsional angles of protein helices. These torsional angles preserve the atomic positions of α-β carbons of the classic Pauling α-helix while allowing the amide carbonyls to form bifurcated hydrogen bonds as first suggested by Némethy et al. in 1967. Molecular dynamics simulations of a capped 12-residue oligoalanine in water with AMOEBA (Atomic Multipole Optimized Energetics for Biomolecular Applications), a second-generation force field that includes multipole electrostatics and polarizability, reproduces the experimentally observed high-resolution helical conformation and correctly reorients the amide-bond carbonyls into bifurcated hydrogen bonds. This simple modification of backbone torsional angles reconciles experimental and theoretical views to provide a unified view of amide three-centered hydrogen bonds as crucial components of protein helices. The reason why they have been overlooked by structural biologists depends on the small crankshaft-like changes in orientation of the amide bond that allows maintenance of the overall helical parameters (helix pitch (p) and residues per turn (n)). The Pauling 3.6(13) α-helix fits the high-resolution experimental data with the minor exception of the amide-carbonyl electron density, but the previously associated backbone torsional angles (Φ, Ψ) needed slight modification to be reconciled with three-atom centered H-bonds and multipole electrostatics. Thus, a new standard helix, the 3.6(13/10)-, Némethy- or N-helix, is proposed. Due to the use of constraints from monopole force fields and assumed secondary structures used in low-resolution refinement of electron density of proteins, such structures in the PDB often show linear hydrogen bonding.

Origin of phase shift in atomic force microscopic investigation of the surface morphology of NR/NBR blend film.

PubMed

Thanawan, S; Radabutra, S; Thamasirianunt, P; Amornsakchai, T; Suchiva, K

2009-01-01

Atomic force microscopy (AFM) was used to study the morphology and surface properties of NR/NBR blend. Blends at 1/3, 1/1 and 3/1 weight ratios were prepared in benzene and formed film by casting. AFM phase images of these blends in tapping mode displayed islands in the sea morphology or matrix-dispersed structures. For blend 1/3, NR formed dispersed phase while in blends 1/1 and 3/1 phase inversion was observed. NR showed higher phase shift angle in AFM phase imaging for all blends. This circumstance was governed by adhesion energy hysteresis between the device tip and the rubber surface rather than surface stiffness of the materials, as proved by force distance measurements in the AFM contact mode.

Controlled manipulation of flexible carbon nanotubes through shape-dependent pushing by atomic force microscopy.

PubMed

Yang, Seung-Cheol; Qian, Xiaoping

2013-09-17

A systematic approach to manipulating flexible carbon nanotubes (CNTs) has been developed on the basis of atomic force microscope (AFM) based pushing. Pushing CNTs enables efficient transport and precise location of individual CNTs. A key issue for pushing CNTs is preventing defective distortion in repetitive bending and unbending deformation. The approach presented here controls lateral movement of an AFM tip to bend CNTs without permanent distortion. The approach investigates possible defects caused by tensile strain of the outer tube under uniform bending and radial distortion by kinking. Using the continuum beam model and experimental bending tests, dependency of maximum bending strain on the length of bent CNTs and radial distortion on bending angles at a bent point have been demonstrated. Individual CNTs are manipulated by limiting the length of bent CNTs and the bending angle. In our approach, multiwalled CNTs with 5-15 nm diameter subjected to bending deformation produce no outer tube breakage under uniform bending and reversible radial deformation with bending angles less than 110°. The lateral tip movement is determined by a simple geometric model that relies on the shape of multiwalled CNTs. The model effectively controls deforming CNT length and bending angle for given CNT shape. Experimental results demonstrate successful manipulation of randomly dispersed CNTs without visual defects. This approach to pushing can be extended to develop a wide range of CNT based nanodevice applications.

Wetting Hysteresis at the Molecular Scale

NASA Technical Reports Server (NTRS)

Jin, Wei; Koplik, Joel; Banavar, Jayanth R.

1996-01-01

The motion of a fluid-fluid-solid contact line on a rough surface is well known to display hysteresis in the contact angle vs. velocity relationship. In order to understand the phenomenon at a fundamental microscopic level, we have conducted molecular dynamics computer simulations of a Wilhelmy plate experiment in which a solid surface is dipped into a liquid bath, and the force-velocity characteristics are measured. We directly observe a systematic variation of force and contact angle with velocity, which is single-valued for the case of an atomically smooth solid surface. In the microscopically rough case, however, we find (as intuitively expected) an open hysteresis loop. Further characterization of the interface dynamics is in progress.

Reintroducing electrostatics into macromolecular crystallographic refinement: application to neutron crystallography and DNA hydration.

PubMed

Fenn, Timothy D; Schnieders, Michael J; Mustyakimov, Marat; Wu, Chuanjie; Langan, Paul; Pande, Vijay S; Brunger, Axel T

2011-04-13

Most current crystallographic structure refinements augment the diffraction data with a priori information consisting of bond, angle, dihedral, planarity restraints, and atomic repulsion based on the Pauli exclusion principle. Yet, electrostatics and van der Waals attraction are physical forces that provide additional a priori information. Here, we assess the inclusion of electrostatics for the force field used for all-atom (including hydrogen) joint neutron/X-ray refinement. Two DNA and a protein crystal structure were refined against joint neutron/X-ray diffraction data sets using force fields without electrostatics or with electrostatics. Hydrogen-bond orientation/geometry favors the inclusion of electrostatics. Refinement of Z-DNA with electrostatics leads to a hypothesis for the entropic stabilization of Z-DNA that may partly explain the thermodynamics of converting the B form of DNA to its Z form. Thus, inclusion of electrostatics assists joint neutron/X-ray refinements, especially for placing and orienting hydrogen atoms. Copyright © 2011 Elsevier Ltd. All rights reserved.

Reintroducing Electrostatics into Macromolecular Crystallographic Refinement: Application to Neutron Crystallography and DNA Hydration

PubMed Central

Fenn, Timothy D.; Schnieders, Michael J.; Mustyakimov, Marat; Wu, Chuanjie; Langan, Paul; Pande, Vijay S.; Brunger, Axel T.

2011-01-01

Summary Most current crystallographic structure refinements augment the diffraction data with a priori information consisting of bond, angle, dihedral, planarity restraints and atomic repulsion based on the Pauli exclusion principle. Yet, electrostatics and van der Waals attraction are physical forces that provide additional a priori information. Here we assess the inclusion of electrostatics for the force field used for all-atom (including hydrogen) joint neutron/X-ray refinement. Two DNA and a protein crystal structure were refined against joint neutron/X-ray diffraction data sets using force fields without electrostatics or with electrostatics. Hydrogen bond orientation/geometry favors the inclusion of electrostatics. Refinement of Z-DNA with electrostatics leads to a hypothesis for the entropic stabilization of Z-DNA that may partly explain the thermodynamics of converting the B form of DNA to its Z form. Thus, inclusion of electrostatics assists joint neutron/X-ray refinements, especially for placing and orienting hydrogen atoms. PMID:21481775

Parametrization of Backbone Flexibility in a Coarse-Grained Force Field for Proteins (COFFDROP) Derived from All-Atom Explicit-Solvent Molecular Dynamics Simulations of All Possible Two-Residue Peptides.

PubMed

Frembgen-Kesner, Tamara; Andrews, Casey T; Li, Shuxiang; Ngo, Nguyet Anh; Shubert, Scott A; Jain, Aakash; Olayiwola, Oluwatoni J; Weishaar, Mitch R; Elcock, Adrian H

2015-05-12

Recently, we reported the parametrization of a set of coarse-grained (CG) nonbonded potential functions, derived from all-atom explicit-solvent molecular dynamics (MD) simulations of amino acid pairs and designed for use in (implicit-solvent) Brownian dynamics (BD) simulations of proteins; this force field was named COFFDROP (COarse-grained Force Field for Dynamic Representations Of Proteins). Here, we describe the extension of COFFDROP to include bonded backbone terms derived from fitting to results of explicit-solvent MD simulations of all possible two-residue peptides containing the 20 standard amino acids, with histidine modeled in both its protonated and neutral forms. The iterative Boltzmann inversion (IBI) method was used to optimize new CG potential functions for backbone-related terms by attempting to reproduce angle, dihedral, and distance probability distributions generated by the MD simulations. In a simple test of the transferability of the extended force field, the angle, dihedral, and distance probability distributions obtained from BD simulations of 56 three-residue peptides were compared to results from corresponding explicit-solvent MD simulations. In a more challenging test of the COFFDROP force field, it was used to simulate eight intrinsically disordered proteins and was shown to quite accurately reproduce the experimental hydrodynamic radii (Rhydro), provided that the favorable nonbonded interactions of the force field were uniformly scaled downward in magnitude. Overall, the results indicate that the COFFDROP force field is likely to find use in modeling the conformational behavior of intrinsically disordered proteins and multidomain proteins connected by flexible linkers.

Characterization of the shape and line-edge roughness of polymer gratings with grazing incidence small-angle X-ray scattering and atomic force microscopy

DOE PAGES

Suh, Hyo Seon; Chen, Xuanxuan; Rincon-Delgadillo, Paulina A.; ...

2016-04-22

Grazing-incidence small-angle X-ray scattering (GISAXS) is increasingly used for the metrology of substrate-supported nanoscale features and nanostructured films. In the case of line gratings, where long objects are arranged with a nanoscale periodicity perpendicular to the beam, a series of characteristic spots of high-intensity (grating truncation rods, GTRs) are recorded on a two-dimensional detector. The intensity of the GTRs is modulated by the three-dimensional shape and arrangement of the lines. Previous studies aimed to extract an average cross-sectional profile of the gratings, attributing intensity loss at GTRs to sample imperfections. Such imperfections are just as important as the average shapemore » when employing soft polymer gratings which display significant line-edge roughness. Herein are reported a series of GISAXS measurements of polymer line gratings over a range of incident angles. Both an average shape and fluctuations contributing to the intensity in between the GTRs are extracted. Lastly, the results are critically compared with atomic force microscopy (AFM) measurements, and it is found that the two methods are in good agreement if appropriate corrections for scattering from the substrate (GISAXS) and contributions from the probe shape (AFM) are accounted for.« less

Morphological study of polymer surfaces exposed to non-thermal plasma based on contact angle and the use of scaling laws

NASA Astrophysics Data System (ADS)

Felix, T.; Cassini, F. A.; Benetoli, L. O. B.; Dotto, M. E. R.; Debacher, N. A.

2017-05-01

The experiments presented in this communication have the purpose to elaborate an explanation for the morphological evolution of the growth of polymeric surfaces provided by the treatment of non-thermal plasma. According to the roughness analysis and the model proposed by scaling laws it is possible relate to a predictable or merely random effect. Polyethylene terephthalate (PET) and poly(etherether)ketone (PEEK) samples were exposed to a non-thermal plasma discharge and the resulting surfaces roughness were analyzed based on the measurements from contact angle, scanning electron microscopy and atomic force microscopy coupled with scaling laws analysis which can help to describe and understand the dynamic of formation of a wide variety of rough surfaces. The roughness, RRMS (RMS- Root Mean Square) values for polymer surface range between 19.8 nm and 110.9 nm. The contact angle and the AFM (Atomic Force Microscopy) measurements as a function of the plasma exposure time were in agreement with both polar and dispersive components according to the surface roughness and also with the morphology evaluated described by Wolf-Villain model, with proximate values of α between 0.91(PET) and 0.88(PEEK), β = 0.25(PET) and z = 3,64(PET).

Resolving the Pinning Force of Nanobubbles with Optical Microscopy

NASA Astrophysics Data System (ADS)

Tan, Beng Hau; An, Hongjie; Ohl, Claus-Dieter

2017-02-01

Many of the remarkable properties of surface nanobubbles, such as unusually small contact angles and long lifetimes, are related to the force that pins them onto their substrates. This pinning force is yet to be quantified experimentally. Here, surface-attached nanobubbles are pulled with an atomic force microscope tip while their mechanical responses are observed with total internal reflection fluorescence microscopy. We estimate that a pinning force on the order of 0.1 μ N is required to unpin a nanobubble from its substrate. The maximum force that the tip can exert on the nanobubble is limited by the stability of the neck pulled from the bubble and is enhanced by the hydrophobicity of the tip.

Study of the composition, structure, and optical properties of a-Si{sub 1-x}C{sub x}:H Left-Pointing-Angle-Bracket Er Right-Pointing-Angle-Bracket films erbium doped from the Er(pd){sub 3} complex compound

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kudoyarova, V. Kh., E-mail: kudoyarova@mail.ioffe.ru; Tolmachev, V. A.; Gushchina, E. V.

2013-03-15

Rutherford backscattering, IR spectroscopy, ellipsometry, and atomic-force microscopy are used to perform an integrated study of the composition, structure and optical properties of a-Si{sub 1-x}C{sub x}:H Left-Pointing-Angle-Bracket Er Right-Pointing-Angle-Bracket amorphous films. The technique employed to obtain the a-Si{sub 1-x}C{sub x}:H Left-Pointing-Angle-Bracket Er Right-Pointing-Angle-Bracket amorphous films includes the high-frequency decomposition of a mixture of gases, (SiH{sub 4}){sub a} + (CH{sub 4}){sub b}, and the simultaneous thermal evaporation of a complex compound, Er(pd){sub 3}. It is demonstrated that raising the amount of CH{sub 4} in the gas mixture results in an increase in the carbon content of the films under study andmore » an increase in the optical gap E{sub g}{sup opt} from 1.75 to 2.2 eV. Changes in the composition of a-Si{sub 1-x}C{sub x}:H Left-Pointing-Angle-Bracket Er Right-Pointing-Angle-Bracket amorphous films, accompanied, in turn, by changes in the optical constants, are observed in the IR spectra. The ellipsometric spectra obtained are analyzed in terms of multiple-parameter models. The conclusion is made on the basis of this analysis that the experimental and calculated spectra coincide well when variation in the composition of the amorphous films with that of the gas mixture is taken into account. The existence of a thin (6-8 nm) silicon-oxide layer on the surface of the films under study and the validity of using the double-layer model in ellipsometric calculations is confirmed by the results of structural analyses by atomic-force microscopy.« less

Wettability of natural root mucilage studied by atomic force microscopy and contact angle: Links between nanoscale and macroscale surface properties

NASA Astrophysics Data System (ADS)

Kaltenbach, Robin; Diehl, Dörte; Schaumann, Gabriele E.

2017-04-01

Organic coatings are considered as main cause of soil water repellency (SWR). This phenomenon plays a crucial role in the rhizosphere, at the interface of plant water uptake and soil hydraulics. Still, there is little knowledge about the nanoscale properties of natural soil compounds such as root-mucilage and its mechanistic effect on wettability. In this study, dried films of natural root-mucilage from Sorghum (Sorghum sp., MOENCH) on glass substrates were studied in order to explore experimental and evaluation methods that allow to link between macroscopic wettability and nano-/microscopic surface properties in this model soil system. SWR was assessed by optical contact angle (CA) measurements. The nanostructure of topography and adhesion forces of the mucilage surfaces was revealed by atomic force microscopy (AFM) measurements in ambient air, using PeakForce Quantitative Nanomechanical Mapping (PFQNM). Undiluted mucilage formed hydrophobic films on the substrate with CA > 90° and rather homogeneous nanostructure. Contact angles showed reduced water repellency of surfaces, when concentration of mucilage was decreased by dilution. AFM height and adhesion images displayed incomplete mucilage surface coverage for diluted samples. Hole-like structures in the film frequently exhibited increased adhesion forces. Spatial analysis of the AFM data via variograms enabled a numerical description of such 'adhesion holes'. The use of geostatistical approaches in AFM studies of the complex surface structure of soil compounds was considered meaningful in view of the need of comprehensive analysis of large AFM image data sets that exceed the capability of comparative visual inspection. Furthermore, force curves measured with the AFM showed increased break-free distances and pull-off forces inside the observed 'adhesion holes', indicating enhanced capillary forces due to adsorbed water films at hydrophilic domains for ambient RH (40 ± 2 %). This offers the possibility of mapping the nanostructure of water layers on soil surfaces and assessing the consequences for wettability. The collected information on macroscopic wetting properties, nanoscale roughness and adhesion structure of the investigated surfaces in this study are discussed in view of the applicability of the mechanistic wetting models given by Wenzel and Cassie-Baxter.

Measurement of nanoscale molten polymer droplet spreading using atomic force microscopy

NASA Astrophysics Data System (ADS)

Soleymaniha, Mohammadreza; Felts, Jonathan R.

2018-03-01

We present a technique for measuring molten polymer spreading dynamics with nanometer scale spatial resolution at elevated temperatures using atomic force microscopy (AFM). The experimental setup is used to measure the spreading dynamics of polystyrene droplets with 2 μm diameters at 115-175 °C on sapphire, silicon oxide, and mica. Custom image processing algorithms determine the droplet height, radius, volume, and contact angle of each AFM image over time to calculate the droplet spreading dynamics. The contact angle evolution follows a power law with time with experimentally determined values of -0.29 ± 0.01, -0.08 ± 0.02, and -0.21 ± 0.01 for sapphire, silicon oxide, and mica, respectively. The non-zero steady state contact angles result in a slower evolution of contact angle with time consistent with theories combining molecular kinetic and hydrodynamic models. Monitoring the cantilever phase provides additional information about the local mechanics of the droplet surface. We observe local crystallinity on the molten droplet surface, where crystalline structures appear to nucleate at the contact line and migrate toward the top of the droplet. Increasing the temperature from 115 °C to 175 °C reduced surface crystallinity from 35% to 12%, consistent with increasingly energetically favorable amorphous phase as the temperature approaches the melting temperature. This platform provides a way to measure spreading dynamics of extremely small volumes of heterogeneously complex fluids not possible through other means.

Single Etch-Pit Shape on Off-Angled 4H-SiC(0001) Si-Face Formed by Chlorine Trifluoride

NASA Astrophysics Data System (ADS)

Hatayama, Tomoaki; Tamura, Tetsuya; Yano, Hiroshi; Fuyuki, Takashi

2012-07-01

The etch pit shape of an off-angled 4H-SiC Si-face formed by chlorine trifluoride (ClF3) in nitrogen (N2) ambient has been studied. One type of etch pit with a crooked hexagonal shape was formed at an etching temperature below 500 °C. The angle of the etch pit measured from a cross-sectional atomic force microscopy image was about 10° from the [11bar 20] view. The dislocation type of the etch pit was discussed in relation to the etch pit shape and an electron-beam-induced current image.

Point-to-plane and plane-to-plane electrostatic charge injection atomization for insulating liquids

NASA Astrophysics Data System (ADS)

Malkawi, Ghazi

An electrostatic charge injection atomizer was fabricated and used to introduce and study the electrostatic charge injection atomization methods for highly viscous vegetable oils and high conductivity low viscosity aviation fuel, JP8. The total, spray and leakage currents and spray breakup characteristics for these liquids were investigated and compared with Diesel fuel data. Jet breakup and spray atomization mechanism showed differences for vegetable oils and lower viscosity hydrocarbon fuels. For vegetable oils, a bending/spinning instability phenomenon was observed similar to the phenomenon found in liquid jets of high viscosity polymer solutions. The spray tip lengths and cone angles were presented qualitatively and quantitatively and correlated with the appropriate empirical formulas. The different stages of the breakup mechanisms for such oils, as a function of specific charges and flow rates, were discussed. In order to make this method of atomization more suitable for practical use in high flow rate applications, a blunt face electrode (plane-to-plane) was used as the charge emitter in place of a single pointed electrode (point-to-plane). This allowed the use of a multi-orifice emitter that maintained a specific charge with the flow rate increase which could not be achieved with the needle electrode. The effect of the nozzle geometry, liquid physical properties and applied bulk flow on the spray charge, total charge, maximum critical spray specific charge and electrical efficiency compared with the needle point-to-plane atomizer results was presented. Our investigation revealed that the electrical efficiency of the atomizer is dominated by the charge forced convection rate rather than charge transport by ion motilities and liquid motion by the electric field. As a result of the electric coulomb forces between the electrified jets, the multi-orifice atomizer provided a unique means of dispersing the fuel in a hollow cone with wide angles making the new method suitable for variety of combustion applications.

Parameterization of backbone flexibility in a coarse-grained force field for proteins (COFFDROP) derived from all-atom explicit-solvent molecular dynamics simulations of all possible two-residue peptides

PubMed Central

Frembgen-Kesner, Tamara; Andrews, Casey T.; Li, Shuxiang; Ngo, Nguyet Anh; Shubert, Scott A.; Jain, Aakash; Olayiwola, Oluwatoni; Weishaar, Mitch R.; Elcock, Adrian H.

2015-01-01

Recently, we reported the parameterization of a set of coarse-grained (CG) nonbonded potential functions, derived from all-atom explicit-solvent molecular dynamics (MD) simulations of amino acid pairs, and designed for use in (implicit-solvent) Brownian dynamics (BD) simulations of proteins; this force field was named COFFDROP (COarse-grained Force Field for Dynamic Representations Of Proteins). Here, we describe the extension of COFFDROP to include bonded backbone terms derived from fitting to results of explicit-solvent MD simulations of all possible two-residue peptides containing the 20 standard amino acids, with histidine modeled in both its protonated and neutral forms. The iterative Boltzmann inversion (IBI) method was used to optimize new CG potential functions for backbone-related terms by attempting to reproduce angle, dihedral and distance probability distributions generated by the MD simulations. In a simple test of the transferability of the extended force field, the angle, dihedral and distance probability distributions obtained from BD simulations of 56 three-residue peptides were compared to results from corresponding explicit-solvent MD simulations. In a more challenging test of the COFFDROP force field, it was used to simulate eight intrinsically disordered proteins and was shown to quite accurately reproduce the experimental hydrodynamic radii (Rhydro), provided that the favorable nonbonded interactions of the force field were uniformly scaled downwards in magnitude. Overall, the results indicate that the COFFDROP force field is likely to find use in modeling the conformational behavior of intrinsically disordered proteins and multi-domain proteins connected by flexible linkers. PMID:26574429

Potential energy surfaces of the low-lying electronic states of the Li + LiCs system

NASA Astrophysics Data System (ADS)

Jasik, P.; Kilich, T.; Kozicki, J.; Sienkiewicz, J. E.

2018-03-01

Ab initio quantum chemistry calculations are performed for the mixed alkali triatomic system. Global minima of the ground and first excited doublet states of the trimer are found and Born-Oppenheimer potential energy surfaces of the Li atom interacting with the LiCs molecule were calculated for these states. The lithium atom is placed at various distances and bond angles from the lithium-caesium dimer. Three-body nonadditive forces of the Li2Cs molecule in the global minimum are investigated. Dimer-atom interactions are found to be strongly attractive and may be important in the experiments, particularly involving cold alkali polar dimers.

Quantification of Staphylococcus aureus adhesion forces on various dental restorative materials using atomic force microscopy

NASA Astrophysics Data System (ADS)

Merghni, Abderrahmen; Kammoun, Dorra; Hentati, Hajer; Janel, Sébastien; Popoff, Michka; Lafont, Frank; Aouni, Mahjoub; Mastouri, Maha

2016-08-01

In the oral cavity dental restorative biomaterials can act as a reservoir for infection with opportunistic Staphylococcus aureus pathogen, which can lead to the occurrence of secondary caries and treatment failures. Our aim was to evaluate the adhesion forces by S. aureus on four dental restorative biomaterials and to correlate this finding to differences in specific surface characteristics. Additionally, the influence of salivary conditioning films in exerted adhesion forces was investigated. The substrate hydrophobicity was measured by goniometer and the surface free energy was calculated using the equilibrium advancing contact angle values of water, formamide, and diiodomethane on the tested surfaces. The surface roughness was determined using atomic force microscope (AFM). Additionally, cell force spectroscopy was achieved to quantify the forces that drive cell-substrate interactions. S. aureus bacterium exerted a considerable adhesion forces on various dental restorative materials, which decreased in the presence of saliva conditioning film. The influence of the surface roughness and free energy in initial adhesion appears to be more important than the effect of hydrophobicity, either in presence or absence of saliva coating. Hence, control of surface properties of dental restorative biomaterials is of crucial importance in preventing the attachment and subsequent the biofilm formation.

The tilt-dependent potential of mean force of a pair of DNA oligomers from all-atom molecular dynamics simulations

DOE PAGES

Cortini, Ruggero; Cheng, Xiaolin; Smith, Jeremy C.

2017-01-16

Electrostatic interactions between DNA molecules have been extensively studied experimentally and theoretically, but several aspects (e.g. its role in determining the pitch of the cholesteric DNA phase) still remain unclear. Here, we performed large-scale all-atom molecular dynamics simulations in explicit water and 150 mM sodium chloride, to reconstruct the potential of mean force (PMF) of two DNA oligomers 24 base pairs long as a function of their interaxial angle and intermolecular distance. We find that the potential of mean force is dominated by total DNA charge, and not by the helical geometry of its charged groups. The theory of homogeneously charged cylinders fits well all our simulation data, and the fit yields the optimal value of the total compensated charge on DNA to ≈65% of its total fixed charge (arising from the phosphorous atoms), close to the value expected from Manning's theory of ion condensation. The PMF calculated from our simulations does not show a significant dependence on the handedness of the angle between the two DNA molecules, or its size is on the order ofmore » $$1{{k}_{\\text{B}}}T$$ . Thermal noise for molecules of the studied length seems to mask the effect of detailed helical charge patterns of DNA. The fact that in monovalent salt the effective interaction between two DNA molecules is independent on the handedness of the tilt may suggest that alternative mechanisms are required to understand the cholesteric phase of DNA.« less

The tilt-dependent potential of mean force of a pair of DNA oligomers from all-atom molecular dynamics simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cortini, Ruggero; Cheng, Xiaolin; Smith, Jeremy C.

Electrostatic interactions between DNA molecules have been extensively studied experimentally and theoretically, but several aspects (e.g. its role in determining the pitch of the cholesteric DNA phase) still remain unclear. Here, we performed large-scale all-atom molecular dynamics simulations in explicit water and 150 mM sodium chloride, to reconstruct the potential of mean force (PMF) of two DNA oligomers 24 base pairs long as a function of their interaxial angle and intermolecular distance. We find that the potential of mean force is dominated by total DNA charge, and not by the helical geometry of its charged groups. The theory of homogeneously charged cylinders fits well all our simulation data, and the fit yields the optimal value of the total compensated charge on DNA to ≈65% of its total fixed charge (arising from the phosphorous atoms), close to the value expected from Manning's theory of ion condensation. The PMF calculated from our simulations does not show a significant dependence on the handedness of the angle between the two DNA molecules, or its size is on the order ofmore » $$1{{k}_{\\text{B}}}T$$ . Thermal noise for molecules of the studied length seems to mask the effect of detailed helical charge patterns of DNA. The fact that in monovalent salt the effective interaction between two DNA molecules is independent on the handedness of the tilt may suggest that alternative mechanisms are required to understand the cholesteric phase of DNA.« less

Concurrent segregation and erosion effects in medium-energy iron beam patterning of silicon surfaces

NASA Astrophysics Data System (ADS)

Redondo-Cubero, A.; Lorenz, K.; Palomares, F. J.; Muñoz, A.; Castro, M.; Muñoz-García, J.; Cuerno, R.; Vázquez, L.

2018-07-01

We have bombarded crystalline silicon targets with a 40 keV Fe+ ion beam at different incidence angles. The resulting surfaces have been characterized by atomic force, current-sensing and magnetic force microscopies, scanning electron microscopy, and x-ray photoelectron spectroscopy. We have found that there is a threshold angle smaller than 40° for the formation of ripple patterns, which is definitely lower than those frequently reported for noble gas ion beams. We compare our observations with estimates of the value of the critical angle and of additional basic properties of the patterning process, which are based on a continuum model whose parameters are obtained from binary collision simulations. We have further studied experimentally the ripple structures and measured how the surface slopes change with the ion incidence angle. We explore in particular detail the fluence dependence of the pattern for an incidence angle value (40°) close to the threshold. Initially, rimmed holes appear randomly scattered on the surface, which evolve into large, bug-like structures. Further increasing the ion fluence induces a smooth, rippled background morphology. By means of microscopy techniques, a correlation between the morphology of these structures and their metal content can be unambiguously established.

Overcoming potential energy distortions in constrained internal coordinate molecular dynamics simulations.

PubMed

Kandel, Saugat; Salomon-Ferrer, Romelia; Larsen, Adrien B; Jain, Abhinandan; Vaidehi, Nagarajan

2016-01-28

The Internal Coordinate Molecular Dynamics (ICMD) method is an attractive molecular dynamics (MD) method for studying the dynamics of bonded systems such as proteins and polymers. It offers a simple venue for coarsening the dynamics model of a system at multiple hierarchical levels. For example, large scale protein dynamics can be studied using torsional dynamics, where large domains or helical structures can be treated as rigid bodies and the loops connecting them as flexible torsions. ICMD with such a dynamic model of the protein, combined with enhanced conformational sampling method such as temperature replica exchange, allows the sampling of large scale domain motion involving high energy barrier transitions. Once these large scale conformational transitions are sampled, all-torsion, or even all-atom, MD simulations can be carried out for the low energy conformations sampled via coarse grained ICMD to calculate the energetics of distinct conformations. Such hierarchical MD simulations can be carried out with standard all-atom forcefields without the need for compromising on the accuracy of the forces. Using constraints to treat bond lengths and bond angles as rigid can, however, distort the potential energy landscape of the system and reduce the number of dihedral transitions as well as conformational sampling. We present here a two-part solution to overcome such distortions of the potential energy landscape with ICMD models. To alleviate the intrinsic distortion that stems from the reduced phase space in torsional MD, we use the Fixman compensating potential. To additionally alleviate the extrinsic distortion that arises from the coupling between the dihedral angles and bond angles within a force field, we propose a hybrid ICMD method that allows the selective relaxing of bond angles. This hybrid ICMD method bridges the gap between all-atom MD and torsional MD. We demonstrate with examples that these methods together offer a solution to eliminate the potential energy distortions encountered in constrained ICMD simulations of peptide molecules.

Overcoming potential energy distortions in constrained internal coordinate molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Kandel, Saugat; Salomon-Ferrer, Romelia; Larsen, Adrien B.; Jain, Abhinandan; Vaidehi, Nagarajan

2016-01-01

The Internal Coordinate Molecular Dynamics (ICMD) method is an attractive molecular dynamics (MD) method for studying the dynamics of bonded systems such as proteins and polymers. It offers a simple venue for coarsening the dynamics model of a system at multiple hierarchical levels. For example, large scale protein dynamics can be studied using torsional dynamics, where large domains or helical structures can be treated as rigid bodies and the loops connecting them as flexible torsions. ICMD with such a dynamic model of the protein, combined with enhanced conformational sampling method such as temperature replica exchange, allows the sampling of large scale domain motion involving high energy barrier transitions. Once these large scale conformational transitions are sampled, all-torsion, or even all-atom, MD simulations can be carried out for the low energy conformations sampled via coarse grained ICMD to calculate the energetics of distinct conformations. Such hierarchical MD simulations can be carried out with standard all-atom forcefields without the need for compromising on the accuracy of the forces. Using constraints to treat bond lengths and bond angles as rigid can, however, distort the potential energy landscape of the system and reduce the number of dihedral transitions as well as conformational sampling. We present here a two-part solution to overcome such distortions of the potential energy landscape with ICMD models. To alleviate the intrinsic distortion that stems from the reduced phase space in torsional MD, we use the Fixman compensating potential. To additionally alleviate the extrinsic distortion that arises from the coupling between the dihedral angles and bond angles within a force field, we propose a hybrid ICMD method that allows the selective relaxing of bond angles. This hybrid ICMD method bridges the gap between all-atom MD and torsional MD. We demonstrate with examples that these methods together offer a solution to eliminate the potential energy distortions encountered in constrained ICMD simulations of peptide molecules.

Free-energy landscape of RNA hairpins constructed via dihedral angle principal component analysis.

PubMed

Riccardi, Laura; Nguyen, Phuong H; Stock, Gerhard

2009-12-31

To systematically construct a low-dimensional free-energy landscape of RNA systems from a classical molecular dynamics simulation, various versions of the principal component analysis (PCA) are compared: the cPCA using the Cartesian coordinates of all atoms, the dPCA using the sine/cosine-transformed six backbone dihedral angles as well as the glycosidic torsional angle chi and the pseudorotational angle P, the aPCA which ignores the circularity of the 6 + 2 dihedral angles of the RNA, and the dPCA(etatheta), which approximates the 6 backbone dihedral angles by 2 pseudotorsional angles eta and theta. As representative examples, a 10-nucleotide UUCG hairpin and the 36-nucleotide segment SL1 of the Psi site of HIV-1 are studied by classical molecular dynamics simulation, using the Amber all-atom force field and explicit solvent. It is shown that the conformational heterogeneity of the RNA hairpins can only be resolved by an angular PCA such as the dPCA but not by the cPCA using Cartesian coordinates. Apart from possible artifacts due to the coupling of overall and internal motion, this is because the details of hydrogen bonding and stacking interactions but also of global structural rearrangements of the RNA are better discriminated by dihedral angles. In line with recent experiments, it is found that the free energy landscape of RNA hairpins is quite rugged and contains various metastable conformational states which may serve as an intermediate for unfolding.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lazauskas, A., E-mail: Algirdas.LAZAUSKAS@stud.ktu.lt; Guobienė, A., E-mail: Asta.GUOBIENE@ktu.lt; Prosyčevas, I., E-mail: IGORPROS@mail.ru

This work investigates water droplet behavior on superhydrophobic (water contact angle value of 162 ± 1°) SiO{sub 2} nanocomposite films subjected to repetitive icing/deicing treatments, changes in SiO{sub 2} nanocomposite film surface morphology and their non-wetting characteristics. During the experiment, water droplets on SiO{sub 2} nanocomposite film surface are subjected to a series of icing and deicing cycles in a humid (∼ 70% relative humidity) atmosphere and the resulting morphological changes are monitored and characterized using atomic force microscopy (AFM) and contact angle measurements. Our data show that the formation of the frozen or thawed water droplet, with no furthermore » shape change, on superhydrophobic SiO{sub 2} nanocomposite film, is obtained faster within each cycle as the number of the icing/deicing cycles increases. After 10 icing and deicing cycles, the superhydrophobic SiO{sub 2} nanocomposite film had a water contact angle value of 146 ± 2° which is effectively non-superhydrophobic. AFM analysis showed that the superhydrophobic SiO{sub 2} nanocomposite film surface area under the water droplet undergoes gradual mechanical damage during the repetitive icing/deicing cycles. We propose a possible mechanism of the morphological changes to the film surface that take place during the consecutive icing/deicing experiments. - Highlights: • Superhydrophobic film is subjected to repetitive icing/deicing treatments. • Water droplet shape transition is recorded and characterized thereafter. • Atomic force microscopy and contact angle measurements are performed. • The surface undergoes gradual mechanical damage during repetitive icing/deicing. • Mechanism for the observed surface morphological changes is suggested.« less

Direct Measurement of the Wettability of Minerals Using Atomic Force Microscopy

NASA Astrophysics Data System (ADS)

Deng, Y.; Xu, L.; Lu, H.; Wang, H.; Shi, Y.

2016-12-01

The wettability of reservoir rock plays an essential role in affecting the states of fluids (water, oil, etc) in pores which are constructed with various minerals. The contact angle method, which is based on the optical microscope photographs of millimeter-sized droplets on a smooth mineral surface, is one of the most widely employed methods to evaluate the wettability of a rock. However, the real reservoir rocks are composed of several kinds of minerals and thus nonhomogeneous, which leads to different wettability at different location of the rock. The mineral grains are usually micrometer-sized so that the traditional optical contact angle method cannot obtain the wettability of different minerals in the rock. Here we used a tapping-mode atomic force microscopy (TM-AFM, MFP-3D-BIO, Asylum Research) to measure the contact angles of micrometer-sized water droplets on different minerals in a tight sand rock which is mainly composed of quartz, albite, potash feldspar and anorthite. The water droplets varied from submicron to several tens micron in diameter. With the optimization of tool and operation parameters, the AFM tip was well controlled so that the nanoscale morphology of the contact configuration between water film and the mineral surface can be obtained at high resolution without disturbing the liquid surface. The AFM results showed that the contact angles of water on quartz and albite were 30-40 ° and 37-45 °, respectively. The AFM method provides a new measure for the wettability evaluation of reservoir rocks, and it is with potential to be applied to oil and gas hydrate studies.

Model for growth of fractal solid state surface and possibility of its verification by means of atomic force microscopy

NASA Astrophysics Data System (ADS)

Kulikov, D. A.; Potapov, A. A.; Rassadin, A. E.; Stepanov, A. V.

2017-10-01

In the paper, methods of verification of models for growth of solid state surface by means of atomic force microscopy are suggested. Simulation of growth of fractals with cylindrical generatrix on the solid state surface is presented. Our mathematical model of this process is based on generalization of the Kardar-Parisi-Zhang equation. Corner stones of this generalization are both conjecture of anisotropy of growth of the surface and approximation of small angles. The method of characteristics has been applied to solve the Kardar-Parisi-Zhang equation. Its solution should be considered up to the gradient catastrophe. The difficulty of nondifferentiability of fractal initial generatrix has been overcome by transition from a mathematical fractal to a physical one.

Interaction between benzenedithiolate and gold: Classical force field for chemical bonding

NASA Astrophysics Data System (ADS)

Leng, Yongsheng; Krstić, Predrag S.; Wells, Jack C.; Cummings, Peter T.; Dean, David J.

2005-06-01

We have constructed a group of classical potentials based on ab initio density-functional theory (DFT) calculations to describe the chemical bonding between benzenedithiolate (BDT) molecule and gold atoms, including bond stretching, bond angle bending, and dihedral angle torsion involved at the interface between the molecule and gold clusters. Three DFT functionals, local-density approximation (LDA), PBE0, and X3LYP, have been implemented to calculate single point energies (SPE) for a large number of molecular configurations of BDT-1, 2 Au complexes. The three DFT methods yield similar bonding curves. The variations of atomic charges from Mulliken population analysis within the molecule/metal complex versus different molecular configurations have been investigated in detail. We found that, except for bonded atoms in BDT-1, 2 Au complexes, the Mulliken partial charges of other atoms in BDT are quite stable, which significantly reduces the uncertainty in partial charge selections in classical molecular simulations. Molecular-dynamics (MD) simulations are performed to investigate the structure of BDT self-assembled monolayer (SAM) and the adsorption geometry of S adatoms on Au (111) surface. We found that the bond-stretching potential is the most dominant part in chemical bonding. Whereas the local bonding geometry of BDT molecular configuration may depend on the DFT functional used, the global packing structure of BDT SAM is quite independent of DFT functional, even though the uncertainty of some force-field parameters for chemical bonding can be as large as ˜100%. This indicates that the intermolecular interactions play a dominant role in determining the BDT SAMs global packing structure.

Interaction between benzenedithiolate and gold: classical force field for chemical bonding.

PubMed

Leng, Yongsheng; Krstić, Predrag S; Wells, Jack C; Cummings, Peter T; Dean, David J

2005-06-22

We have constructed a group of classical potentials based on ab initio density-functional theory (DFT) calculations to describe the chemical bonding between benzenedithiolate (BDT) molecule and gold atoms, including bond stretching, bond angle bending, and dihedral angle torsion involved at the interface between the molecule and gold clusters. Three DFT functionals, local-density approximation (LDA), PBE0, and X3LYP, have been implemented to calculate single point energies (SPE) for a large number of molecular configurations of BDT-1, 2 Au complexes. The three DFT methods yield similar bonding curves. The variations of atomic charges from Mulliken population analysis within the molecule/metal complex versus different molecular configurations have been investigated in detail. We found that, except for bonded atoms in BDT-1, 2 Au complexes, the Mulliken partial charges of other atoms in BDT are quite stable, which significantly reduces the uncertainty in partial charge selections in classical molecular simulations. Molecular-dynamics (MD) simulations are performed to investigate the structure of BDT self-assembled monolayer (SAM) and the adsorption geometry of S adatoms on Au (111) surface. We found that the bond-stretching potential is the most dominant part in chemical bonding. Whereas the local bonding geometry of BDT molecular configuration may depend on the DFT functional used, the global packing structure of BDT SAM is quite independent of DFT functional, even though the uncertainty of some force-field parameters for chemical bonding can be as large as approximately 100%. This indicates that the intermolecular interactions play a dominant role in determining the BDT SAMs global packing structure.

Analysis about diamond tool wear in nano-metric cutting of single crystal silicon using molecular dynamics method

NASA Astrophysics Data System (ADS)

Wang, Zhiguo; Liang, Yingchun; Chen, Mingjun; Tong, Zhen; Chen, Jiaxuan

2010-10-01

Tool wear not only changes its geometry accuracy and integrity, but also decrease machining precision and surface integrity of workpiece that affect using performance and service life of workpiece in ultra-precision machining. Scholars made a lot of experimental researches and stimulant analyses, but there is a great difference on the wear mechanism, especially on the nano-scale wear mechanism. In this paper, the three-dimensional simulation model is built to simulate nano-metric cutting of a single crystal silicon with a non-rigid right-angle diamond tool with 0 rake angle and 0 clearance angle by the molecular dynamics (MD) simulation approach, which is used to investigate the diamond tool wear during the nano-metric cutting process. A Tersoff potential is employed for the interaction between carbon-carbon atoms, silicon-silicon atoms and carbon-silicon atoms. The tool gets the high alternating shear stress, the tool wear firstly presents at the cutting edge where intension is low. At the corner the tool is splitted along the {1 1 1} crystal plane, which forms the tipping. The wear at the flank face is the structure transformation of diamond that the diamond structure transforms into the sheet graphite structure. Owing to the tool wear the cutting force increases.

Nanostructures and surface hydrophobicity of self-assembled thermosets involving epoxy resin and poly(2,2,2-trifluoroethyl acrylate)-block-poly(ethylene oxide) amphiphilic diblock copolymer.

PubMed

Yi, Fangping; Zheng, Sixun; Liu, Tianxi

2009-02-19

Poly(2,2,2-trifluoroethyl acrylate)-block-poly(ethylene oxide) (PTFEA-b-PEO) amphiphilic diblock copolymer was synthesized via the reversible addition-fragmentation transfer polymerization of 2,2,2-triffluroethyl acrylate with dithiobenzoyl-terminated poly(ethylene oxide) as a chain-transfer agent. The amphiphilic diblock copolymer was incorporated into epoxy resin to prepare the nanostructured epoxy thermosets. The nanostructures were investigated by means of atomic force microscopy, small-angle X-ray scattering, and dynamic mechanical analysis. In terms of the miscibility of the subchains of the block copolymer with epoxy after and before curing reaction, it is judged that the formation of the nanostructures follows the mechanism of self-assembly. The static contact angle measurements indicate that the nanostructured thermosets containing PTFEA-b-PEO diblock copolymer displayed a significant enhancement in surface hydrophobicity as well as a reduction in surface free energy. The improvement in surface properties was ascribed to the enrichment of the fluorine-containing subchain (i.e., PTFEA block) of the amphiphilic diblock copolymer on the surface of the nanostructured thermosets, which was evidenced by surface atomic force microscopy and energy-dispersive X-ray spectroscopy.

Microstructure-related properties of magnesium fluoride films at 193nm by oblique-angle deposition.

PubMed

Guo, Chun; Kong, Mingdong; Lin, Dawei; Liu, Cunding; Li, Bincheng

2013-01-14

Magnesium fluoride (MgF2) films deposited by resistive heating evaporation with oblique-angle deposition have been investigated in details. The optical and micro-structural properties of single-layer MgF2 films were characterized by UV-VIS and FTIR spectrophotometers, scanning electron microscope (SEM), atomic force microscope (AFM), and x-ray diffraction (XRD), respectively. The dependences of the optical and micro-structural parameters of the thin films on the deposition angle were analyzed. It was found that the MgF2 film in a columnar microstructure was negatively inhomogeneous of refractive index and polycrystalline. As the deposition angle increased, the optical loss, extinction coefficient, root-mean-square (rms) roughness, dislocation density and columnar angle of the MgF2 films increased, while the refractive index, packing density and grain size decreased. Furthermore, IR absorption of the MgF2 films depended on the columnar structured growth.

Thiolated poly(ɛ-caprolactone) macroligand with vacant coordination sites on gold substrate: Synthesis and surface characterization

NASA Astrophysics Data System (ADS)

Farah, Abdiaziz A.; Zheng, Susan H.; Morin, Sylvie; Bensebaa, Farid; Pietro, William J.

2007-04-01

Surface-confined telechelic poly(ɛ-caprolactone) macroligand with two distinct functional groups per polymeric chain has been synthesized and characterized. The molecular microstructure of the macroligand with regard to the properties of the end-capped functionalities and with those on surface substrate has been studied by solution and surface analytical methods (i.e., X-ray photoelectron spectroscopy (XPS), grazing angle reflectance-Fourier transform IR spectroscopy (GA-FTIR), water contact angle measurements, and atomic force microscopy (AFM)) to elucidate the structure and properties of such multifunctional polymer on gold (1 1 1) substrate.

All-Atom Internal Coordinate Mechanics (ICM) Force Field for Hexopyranoses and Glycoproteins.

PubMed

Arnautova, Yelena A; Abagyan, Ruben; Totrov, Maxim

2015-05-12

We present an extension of the all-atom internal-coordinate force field, ICMFF, that allows for simulation of heterogeneous systems including hexopyranose saccharides and glycan chains in addition to proteins. A library of standard glycan geometries containing α- and β-anomers of the most common hexapyranoses, i.e., d-galactose, d-glucose, d-mannose, d-xylose, l-fucose, N -acetylglucosamine, N -acetylgalactosamine, sialic, and glucuronic acids, is created based on the analysis of the saccharide structures reported in the Cambridge Structural Database. The new force field parameters include molecular electrostatic potential-derived partial atomic charges and the torsional parameters derived from quantum mechanical data for a collection of minimal molecular fragments and related molecules. The ϕ/ψ torsional parameters for different types of glycosidic linkages are developed using model compounds containing the key atoms in the full carbohydrates, i.e., glycosidic-linked tetrahydropyran-cyclohexane dimers. Target data for parameter optimization include two-dimensional energy surfaces corresponding to the ϕ/ψ glycosidic dihedral angles in the disaccharide analogues, as determined by quantum mechanical MP2/6-31G** single-point energies on HF/6-31G** optimized structures. To achieve better agreement with the observed geometries of glycosidic linkages, the bond angles at the O-linkage atoms are added to the internal variable set and the corresponding bond bending energy term is parametrized using quantum mechanical data. The resulting force field is validated on glycan chains of 1-12 residues from a set of high-resolution X-ray glycoprotein structures based on heavy atom root-mean-square deviations of the lowest-energy glycan conformations generated by the biased probability Monte Carlo (BPMC) molecular mechanics simulations from the native structures. The appropriate BPMC distributions for monosaccharide-monosaccharide and protein-glycan linkages are derived from the extensive analysis of conformational properties of glycoprotein structures reported in the Protein Data Bank. Use of the BPMC search leads to significant improvements in sampling efficiency for glycan simulations. Moreover, good agreement with the X-ray glycoprotein structures is achieved for all glycan chain lengths. Thus, average/median RMSDs are 0.81/0.68 Å for one-residue glycans and 1.32/1.47 Å for three-residue glycans. RMSD from the native structure for the lowest-energy conformation of the 12-residue glycan chain (PDB ID 3og2) is 1.53 Å. Additionally, results obtained for free short oligosaccharides using the new force field are in line with the available experimental data, i.e., the most populated conformations in solution are predicted to be the lowest energy ones. The newly developed parameters allow for the accurate modeling of linear and branched hexopyranose glycosides in heterogeneous systems.

Surface interaction of polyimide with oxygen ECR plasma

NASA Astrophysics Data System (ADS)

Naddaf, M.; Balasubramanian, C.; Alegaonkar, P. S.; Bhoraskar, V. N.; Mandle, A. B.; Ganeshan, V.; Bhoraskar, S. V.

2004-07-01

Polyimide (Kapton-H), was subjected to atomic oxygen from an electron cyclotron resonance plasma. An optical emission spectrometer was used to characterize the atomic oxygen produced in the reactor chamber. The energy of the ions was measured using a retarding field analyzer, placed near the substrate. The density of atomic oxygen in the plasma was estimated using a nickel catalytic probe. The surface wettability of the polyimide samples monitored by contact angle measurements showed considerable improvement when treated with plasma. X-ray photoelectron spectroscopy and Fourier transform infrared spectroscopic studies showed that the atomic oxygen in the plasma is the main specie affecting the surface chemistry and adhesion properties of polyimide. The improvement in the surface wettability is attributed to the high degree of cross-linking and large concentration of polar groups generated in the surface region of polyimide, after plasma treatment. The changes in the surface region of polyimide were observed by atomic force microscopic analysis.

An Analysis of Bubble Deformation by a Sphere Relevant to the Measurements of Bubble-Particle Contact Interaction and Detachment Forces.

PubMed

Sherman, H; Nguyen, A V; Bruckard, W

2016-11-22

Atomic force microscopy makes it possible to measure the interacting forces between individual colloidal particles and air bubbles, which can provide a measure of the particle hydrophobicity. To indicate the level of hydrophobicity of the particle, the contact angle can be calculated, assuming that no interfacial deformation occurs with the bubble retaining a spherical profile. Our experimental results obtained using a modified sphere tensiometry apparatus to detach submillimeter spherical particles show that deformation of the bubble interface does occur during particle detachment. We also develop a theoretical model to describe the equilibrium shape of the bubble meniscus at any given particle position, based on the minimization of the free energy of the system. The developed model allows us to analyze high-speed video captured during detachment. In the system model deformation of the bubble profile is accounted for by the incorporation of a Lagrange multiplier into both the Young-Laplace equation and the force balance. The solution of the bubble profile matched to the high-speed video allows us to accurately calculate the contact angle and determine the total force balance as a function of the contact point of the bubble on the particle surface.

Molecular dynamics simulation of sodium aluminosilicate glass structures and glass surface-water reactions using the reactive force field (ReaxFF)

NASA Astrophysics Data System (ADS)

Dongol, R.; Wang, L.; Cormack, A. N.; Sundaram, S. K.

2018-05-01

Reactive potentials are increasingly used to study the properties of glasses and glass water reactions in a reactive molecular dynamics (MD) framework. In this study, we have simulated a ternary sodium aluminosilicate glass and investigated the initial stages of the glass surface-water reactions at 300 K using reactive force field (ReaxFF). On comparison of the simulated glass structures generated using ReaxFF and classical Buckingham potentials, our results show that the atomic density profiles calculated for the surface glass structures indicate a bond-angle distribution dependency. The atomic density profiles also show higher concentrations of non-bridging oxygens (NBOs) and sodium ions at the glass surface. Additionally, we present our results of formation of silanol species and the diffusion of water molecules at the glass surface using ReaxFF.

Atomic force microscopy analysis of different surface treatments of Ti dental implant surfaces

NASA Astrophysics Data System (ADS)

Bathomarco, Ti R. V.; Solorzano, G.; Elias, C. N.; Prioli, R.

2004-06-01

The surface of commercial unalloyed titanium, used in dental implants, was analyzed by atomic force microscopy. The morphology, roughness, and surface area of the samples, submitted to mechanically-induced erosion, chemical etching and a combination of both, were compared. The results show that surface treatments strongly influence the dental implant physical and chemical properties. An analysis of the length dependence of the implant surface roughness shows that, for scan sizes larger than 50 μm, the average surface roughness is independent of the scanning length and that the surface treatments lead to average surface roughness in the range of 0.37 up to 0.48 μm. It is shown that the implant surface energy is sensitive to the titanium surface area. As the area increases there is a decrease in the surface contact angle.

Design and fabrication of highly hydrophobic Mn nano-sculptured thin films and evaluation of surface properties on hydrophobicity

NASA Astrophysics Data System (ADS)

Hosseini, Somaye; Savaloni, Hadi; Gholipour-Shahraki, Mehran

2017-03-01

The wettability of solid surfaces is important from the aspects of both science and technology. The Mn nano-sculptured thin films were designed and fabricated by oblique angle deposition of Mn on glass substrates at room temperature. The obtained structure was characterized by field emission scanning electron microscopy and atomic force microscopy. The wettability of thin films samples was investigated by water contact angle (WCA). The 4-pointed helical star-shaped structure exhibits hydrophobicity with static WCAs of more than 133° for a 10-mg distilled water droplet. This sample also shows the rose petal effect with the additional property of high adhesion. The Mn nano-sculptured thin films also act as a sticky surface which is confirmed by hysteresis of the contact angle obtained from advancing and receding contact angles measurements. Physicochemical property of liquid phase could effectively change the contact angle, and polar solvents in contact with hydrophobic solid surfaces do not necessarily show high contact angle value.

Experimental Study of Static Contact-angle on Peak-like Microstructural Surfaces Produced by PIII Technology

NASA Astrophysics Data System (ADS)

Yang, Runhua; Yang, Lixin

2018-06-01

Plasma immersion ion implantation (PIII) was used to fabricate micro/nano structures on monocrystalline Si surfaces with different ratios of mixed gases (SF6/O2). The micro/nano structures on the surfaces of the sample were characterized by scanning electron microscopy (SEM) and atomic force microscopy (AFM). The results showed that with increasing ratio of mixed gases (SF6/O2), the height of the micro/nano structures first increased and then decreased. Contact-angle measurements indicated that the surfaces' micro/nano structures have an obvious effect on the contact-angle, and could cause a change in surface wettability. The theoretical analysis of contact-angle showed that the Wenzel and Cassie theories cannot predict the contact-angle of a roughened surface accurately, and should be corrected for practical applications using an actual model. Moreover, the contact-angle first increased and then decreased with increasing ratio of mixed gases (SF6/O2), which is in accordance with the change of the height of micro/nano structures.

Nonuniformity in natural rubber as revealed by small-angle neutron scattering, small-angle X-ray scattering, and atomic force microscopy.

PubMed

Karino, Takeshi; Ikeda, Yuko; Yasuda, Yoritaka; Kohjiya, Shinzo; Shibayama, Mitsuhiro

2007-02-01

The microscopic structures of natural rubber (NR) and deproteinized NR (DPNR) were investigated by means of small-angle neutron scattering (SANS), small-angle X-ray scattering (SAXS), and atomic force microscopy (AFM). They were compared to those of isoprene rubber (IR), which is a synthetic analogue of NR in terms of chemical structure without any non-rubber components like proteins. Comparisons of the structure and mechanical properties of NR, DPNR, and IR lead to the following conclusions. (i) The well-known facts, for example, the outstanding green strength of NR and strain-induced crystallization, are due not much to the presence of proteins but to other components such as the presence of phospholipids and/or the higher stereoregularity of NR. It also became clear the naturally residing proteins accelerate the upturn of stress at low strain. The protein phases work as cross-linking sites and reinforcing fillers in the rubbery matrix. (ii) The microscopic structures of NR were successfully reproduced by SANS intensity functions consisting of squared-Lorentz and Lorentz functions, indicating the presence of inhomogeneities in bulk and thermal concentration fluctuations in swollen state, respectively. On the other hand, IR rubbers were homogeneous in bulk. (iii) The inhomogeneities in NR are assigned to protein aggregates of the order of 200 A or larger. Although these aggregates are larger in size as well as in volume fraction than those of cross-link inhomogeneities introduced by cross-linking, they are removed by deproteinization. (iv) Swelling of both NR and IR networks introduces gel-like concentration fluctuations whose mesh size is of the order of 20 A.

Optimizing Protein-Protein van der Waals Interactions for the AMBER ff9x/ff12 Force Field.

PubMed

Chapman, Dail E; Steck, Jonathan K; Nerenberg, Paul S

2014-01-14

The quality of molecular dynamics (MD) simulations relies heavily on the accuracy of the underlying force field. In recent years, considerable effort has been put into developing more accurate dihedral angle potentials for MD force fields, but relatively little work has focused on the nonbonded parameters, many of which are two decades old. In this work, we assess the accuracy of protein-protein van der Waals interactions in the AMBER ff9x/ff12 force field. Across a test set of 44 neat organic liquids containing the moieties present in proteins, we find root-mean-square (RMS) errors of 1.26 kcal/mol in enthalpy of vaporization and 0.36 g/cm(3) in liquid densities. We then optimize the van der Waals radii and well depths for all of the relevant atom types using these observables, which lowers the RMS errors in enthalpy of vaporization and liquid density of our validation set to 0.59 kcal/mol (53% reduction) and 0.019 g/cm(3) (46% reduction), respectively. Limitations in our parameter optimization were evident for certain atom types, however, and we discuss the implications of these observations for future force field development.

The nanoscale phase distinguishing of PCL-PB-PCL blended in epoxy resin by tapping mode atomic force microscopy

NASA Astrophysics Data System (ADS)

Li, Huiqin; Sun, Limin; Shen, Guangxia; Liang, Qi

2012-02-01

In this work, we investigated the bulk phase distinguishing of the poly(ɛ-caprolactone)-polybutadiene-poly(ɛ-caprolactone) (PCL-PB-PCL) triblock copolymer blended in epoxy resin by tapping mode atomic force microscopy (TM-AFM). We found that at a set-point amplitude ratio ( r sp) less than or equal to 0.85, a clear phase contrast could be obtained using a probe with a force constant of 40 N/m. When r sp was decreased to 0.1 or less, the measured size of the PB-rich domain relatively shrank; however, the height images of the PB-rich domain would take reverse (translating from the original light to dark) at r sp = 0.85. Force-probe measurements were carried out on the phase-separated regions by TM-AFM. According to the phase shift angle vs. r sp curve, it could be concluded that the different force exerting on the epoxy matrix or on the PB-rich domain might result in the height and phase image reversion. Furthermore, the indentation depth vs. r sp plot showed that with large tapping force (lower r sp), the indentation depth for the PB-rich domain was nearly identical for the epoxy resin matrix.

Study of Nanoscale Friction Behaviors of Graphene on Gold Substrates Using Molecular Dynamics

NASA Astrophysics Data System (ADS)

Zhu, Pengzhe; Li, Rui

2018-02-01

In this paper, we investigate the friction behaviors of graphene flakes sliding on a gold substrate using molecular dynamics simulations. The effects of flake size, flake shape, relative rotation angle between flake and substrate, and crystal orientation of substrate on the friction process are thoroughly studied. It is found that under the same load, the average friction forces per atom are smaller for a bigger graphene flake, which exhibits an obvious size effect. It is also shown that flake shape is critical in determining the friction in the sliding process. The average friction forces per atom for the square flake are much bigger than those for the triangular and round flakes. Moreover, the average friction forces per atom for the triangular flake are the smallest. We also find that the orientation of graphene flake relative to gold substrate plays a vital role in the friction process. The friction forces for the graphene flake sliding along the armchair direction are much bigger than those for the flakes with rotation. In addition, it is also found that single crystalline gold substrate exhibits a significant anisotropic effect of friction, which is attributed to the anisotropic effect of potential energy corrugation. These understandings not only shed light on the underlying mechanisms of graphene flake sliding on the gold substrates but also may guide the design and fabrication of nanoscale graphene-based devices.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Giri, R. P., E-mail: rajendra.giri@saha.ac.in; Mukhopadhyay, M. K.

The spontaneous surface aggregation of diblock copolymer, containing polystyrene-polydimethylsiloxane or PS-PDMS, have been studied at air-water interface using Brewster’s angle microscopy (BAM) and grazing incidence small angle x-ray scattering (GISAXS) technique. Pronounced differences in the molecular weight and solvent dependence of the size of aggregation on the water surface are observed. Structural characterization is done using atomic force microscopy (AFM) for a monolayer transferred to Si substrate. It shows that, individual polymer chains coalesce to form some disc like micelle aggregation on the Si surface which is also evident from the BAM image of the water floated monolayer. GISAXS studymore » is also corroborating the same result.« less

Scaling behavior of the surface roughness of platinum films grown by oblique angle deposition

NASA Astrophysics Data System (ADS)

Dolatshahi-Pirouz, A.; Hovgaard, M. B.; Rechendorff, K.; Chevallier, J.; Foss, M.; Besenbacher, F.

2008-03-01

Thin platinum films with well-controlled rough surface morphologies are grown by e-gun evaporation at an oblique angle of incidence between the deposition flux and the substrate normal. Atomic force microscopy is used to determine the root-mean-square value w of the surface roughness on the respective surfaces. From the scaling behavior of w , we find that while the roughness exponent α remains nearly unchanged at about 0.90, the growth exponent β changes from 0.49±0.04 to 0.26±0.01 as the deposition angle approaches grazing incidence. The values of the growth exponent β indicate that the film growth is influenced by both surface diffusion and shadowing effects, while the observed change from 0.49 to 0.26 can be attributed to differences in the relative importance of diffusion and shadowing with the deposition angle.

Method for preparing high temperature superconductor

DOEpatents

Balachandran, Uthamalingam; Chudzik, Michael P.

2002-01-01

A method of depositing a biaxially textured metal oxide on a substrate defining a plane in which metal oxide atoms are vaporized from a source to form a plume of metal oxide atoms. Atoms in the plume disposed at a selected angle in a predetermined range of angles to the plane of the substrate are allowed to contact the substrate while preventing atoms outside a selected angle from reaching the substrate. The preferred range of angles is 40.degree.-70.degree. and the preferred angle is 60.degree..+-.5.degree.. A moving substrate is disclosed.

Surface nanobubbles studied by atomic force microscopy techniques: Facts, fiction, and open questions

NASA Astrophysics Data System (ADS)

Schönherr, Holger; Hain, Nicole; Walczyk, Wiktoria; Wesner, Daniel; Druzhinin, Sergey I.

2016-08-01

In this review surface nanobubbles, which are presumably gas-filled enclosures found at the solid-liquid interface, are introduced and discussed together with key experimental findings that suggest that these nanoscale features indeed exist and are filled with gas. The most prominent technique used thus far has been atomic force microscopy (AFM). However, due to its potentially invasive nature, AFM data must be interpreted with great care. Owing to their curved interface, the Laplace internal pressure of surface nanobubbles exceeds substantially the outside ambient pressure, and the experimentally observed long term stability is in conflict with estimates of gas transport rates and predicted surface nanobubble lifetimes. Despite recent explanations of both the stability and the unusual nanoscopic contact angles, the development of new co-localization approaches and the adequate analysis of AFM data of surface nanobubbles are important as a means to confirm the gaseous nature and correctly estimate the interfacial curvature.

Ab initio conformational analysis of N-formyl ?-alanine amide including electron correlation

NASA Astrophysics Data System (ADS)

Yu, Ching-Hsing; Norman, Mya A.; Schäfer, Lothar; Ramek, Michael; Peeters, Anik; van Alsenoy, Christian

2001-06-01

The conformational properties of N-formyl L-alanine amide (ALA) were investigated using RMP2/6-311G∗∗ ab initio gradient geometry optimization. One hundred forty four structures of ALA were optimized at 30° grid points in its φ(N-C(α)), ψ(C(α)-C‧) conformational space. Using cubic spline functions, the grid structures were then used to construct analytical representations of complete surfaces, in φ,ψ-space, of bond lengths, bond angles, torsional sensitivity and electrostatic atomic charges. Analyses show that, in agreement with previous studies, the right-handed helical conformation, αR, is not a local energy minimum of the potential energy surface of ALA. Comparisons with protein crystallographic data show that the characteristic differences between geometrical trends in dipeptides and proteins, previously found for ab initio dipeptide structures obtained without electron correlation, are also found in the electron-correlated geometries. In contrast to generally accepted features of force fields used in empirical molecular modeling, partial atomic charges obtained by the CHELPG method are found to be not constant, but to vary significantly throughout the φ,ψ-space. By comparing RHF and MP2 structures, the effects of dispersion forces on ALA were studied, revealing molecular contractions for those conformations, in which small adjustments of torsional angles entail large changes in non-bonded distances.

Dimensions and Global Twist of Single-Layer DNA Origami Measured by Small-Angle X-ray Scattering.

PubMed

Baker, Matthew A B; Tuckwell, Andrew J; Berengut, Jonathan F; Bath, Jonathan; Benn, Florence; Duff, Anthony P; Whitten, Andrew E; Dunn, Katherine E; Hynson, Robert M; Turberfield, Andrew J; Lee, Lawrence K

2018-06-04

The rational design of complementary DNA sequences can be used to create nanostructures that self-assemble with nanometer precision. DNA nanostructures have been imaged by atomic force microscopy and electron microscopy. Small-angle X-ray scattering (SAXS) provides complementary structural information on the ensemble-averaged state of DNA nanostructures in solution. Here we demonstrate that SAXS can distinguish between different single-layer DNA origami tiles that look identical when immobilized on a mica surface and imaged with atomic force microscopy. We use SAXS to quantify the magnitude of global twist of DNA origami tiles with different crossover periodicities: these measurements highlight the extreme structural sensitivity of single-layer origami to the location of strand crossovers. We also use SAXS to quantify the distance between pairs of gold nanoparticles tethered to specific locations on a DNA origami tile and use this method to measure the overall dimensions and geometry of the DNA nanostructure in solution. Finally, we use indirect Fourier methods, which have long been used for the interpretation of SAXS data from biomolecules, to measure the distance between DNA helix pairs in a DNA origami nanotube. Together, these results provide important methodological advances in the use of SAXS to analyze DNA nanostructures in solution and insights into the structures of single-layer DNA origami.

Atomic-scale studies on the effect of boundary coherency on stability in twinned Cu

NASA Astrophysics Data System (ADS)

Niu, Rongmei; Han, Ke; Su, Yi-Feng; Salters, Vincent J.

2014-01-01

The stored energy and hardness of nanotwinned (NT) Cu are related to interaction between dislocations and {111}-twin boundaries (TBs) studied at atomic scales by high-angle annular dark-field scanning transmission electron microscope. Lack of mobile dislocations at coherent TBs (CTBs) provides as-deposited NT Cu a rare combination of stability and hardness. The introduction of numerous incoherent TBs (ITBs) reduces both the stability and hardness. While storing more energy in their ITBs than in the CTBs, deformed NT Cu also exhibits high dislocation density and TB mobility and therefore has increased the driving force for recovery, coarsening, and recrystallization.

Nanocrystalline SnO2 formation using energetic ion beam.

PubMed

Mohanty, T; Batra, Y; Tripathi, A; Kanjilal, D

2007-06-01

Nanocrystalline tin oxide (SnO2) thin films grown by RF magnetron sputtering technique were characterized by UV-Visible absorption spectroscopy and Photoluminescence spectroscopy. From atomic force microscopic (AFM) and Glancing angle X-ray diffraction (GAXRD) measurements, the radius of grains was found to be approximately 6+/-2 nm. The thin films were bombarded with 250 keV Xe2+ ion beam to observe the stability of nanophases against radiation. For ion bombarded films, optical absorption band edge is shifted towards red region. Atomic force microscopy studies show that the radius of the grains was increased to approximately 8 +/- 1 nm and the grains were nearly uniform in size. The size of the grains has been reduced after ion bombardment in the case of films grown on Si. During this process, defects such as vacancies, voids were generated in the films as well as in the substrates. Ion bombardment induces local temperature increase of thin films causing melting of films. Ion beam induced defects enhances the diffusion of atoms leading to uniformity in size of grains. The role of matrix on ion beam induced grain growth is discussed.

Wettability and friction of water on a MoS{sub 2} nanosheet

DOE Office of Scientific and Technical Information (OSTI.GOV)

Luan, Binquan, E-mail: bluan@us.ibm.com, E-mail: ruhongz@us.ibm.com; Zhou, Ruhong, E-mail: bluan@us.ibm.com, E-mail: ruhongz@us.ibm.com

2016-03-28

The molybdenum disulfide (MoS{sub 2}) nanosheet is a promising two-dimensional (2D) material and has recently been used in biological sensing. While the electronic structure of 2D MoS{sub 2} sheet has been actively studied, the role of its atomic structure and thus the interfacial interactions with bio-fluids are still elusive. Using Molecular dynamics simulations, we developed MoS{sub 2} force field parameters to reproduce the experimentally determined water contact angle of the MoS{sub 2} nanosheet and then predicted the slip-length of water that has not been measured in experiment yet. Simulation results suggest that the MoS{sub 2} nanosheet is a hydrophobic andmore » low-friction surface, despite its seemingly significant charges of surface atoms and relatively strong strength of van der Waals potentials. We expect that the developed force fields for depicting surface atoms of MoS{sub 2} will facilitate future research in understanding biomolecule-MoS{sub 2} interactions in MoS{sub 2}-based biosensors.« less

Interaction between Air Bubbles and Superhydrophobic Surfaces in Aqueous Solutions.

PubMed

Shi, Chen; Cui, Xin; Zhang, Xurui; Tchoukov, Plamen; Liu, Qingxia; Encinas, Noemi; Paven, Maxime; Geyer, Florian; Vollmer, Doris; Xu, Zhenghe; Butt, Hans-Jürgen; Zeng, Hongbo

2015-07-07

Superhydrophobic surfaces are usually characterized by a high apparent contact angle of water drops in air. Here we analyze the inverse situation: Rather than focusing on water repellency in air, we measure the attractive interaction of air bubbles and superhydrophobic surfaces in water. Forces were measured between microbubbles with radii R of 40-90 μm attached to an atomic force microscope cantilever and submerged superhydrophobic surfaces. In addition, forces between macroscopic bubbles (R = 1.2 mm) at the end of capillaries and superhydrophobic surfaces were measured. As superhydrophobic surfaces we applied soot-templated surfaces, nanofilament surfaces, micropillar arrays with flat top faces, and decorated micropillars. Depending on the specific structure of the superhydrophobic surfaces and the presence and amount of entrapped air, different interactions were observed. Soot-templated surfaces in the Cassie state showed superaerophilic behavior: Once the electrostatic double-layer force and a hydrodynamic repulsion were overcome, bubbles jumped onto the surface and fully merged with the entrapped air. On nanofilaments and micropillar arrays we observed in addition the formation of sessile bubbles with finite contact angles below 90° or the attachment of bubbles, which retained their spherical shape.

Direct observation for atomically flat and ordered vertical {111} side-surfaces on three-dimensionally figured Si(110) substrate using scanning tunneling microscopy

NASA Astrophysics Data System (ADS)

Yang, Haoyu; Hattori, Azusa N.; Ohata, Akinori; Takemoto, Shohei; Hattori, Ken; Daimon, Hiroshi; Tanaka, Hidekazu

2017-11-01

A three-dimensional Si{111} vertical side-surface structure on a Si(110) wafer was fabricated by reactive ion etching (RIE) followed by wet-etching and flash-annealing treatments. The side-surface was studied with scanning tunneling microscopy (STM) in atomic scale for the first time, in addition to atomic force microscopy (AFM), scanning electron microscopy (SEM), and low-energy electron diffraction (LEED). AFM and SEM showed flat and smooth vertical side-surfaces without scallops, and STM proved the realization of an atomically-flat 7 × 7-reconstructed structure, under optimized RIE and wet-etching conditions. STM also showed that a step-bunching occurred on the produced {111} side-surface corresponding to a reversely taped side-surface with a tilt angle of a few degrees, but did not show disordered structures. Characteristic LEED patterns from both side- and top-reconstructed surfaces were also demonstrated.

Self-assembled monolayers of alkyl-thiols on InAs: A Kelvin probe force microscopy study

NASA Astrophysics Data System (ADS)

Szwajca, A.; Wei, J.; Schukfeh, M. I.; Tornow, M.

2015-03-01

We report on the preparation and characterization of self-assembled monolayers from aliphatic thiols with different chain length and termination on InAs (100) planar surfaces. This included as first step the development and investigation of a thorough chemical InAs surface preparation step using a dedicated bromine/NH4OH-based etching process. Ellipsometry, contact angle measurements and atomic force microscopy (AFM) indicated the formation of smooth, surface conforming monolayers. The molecular tilt angles were obtained as 30 ± 10° with respect to the surface normal. Kelvin probe force microscopy (KPFM) measurements in hand with Parameterized Model number 5 (PM5) calculations of the involved molecular dipoles allowed for an estimation of the molecular packing densities on the surface. We obtained values of up to n = 1014 cm- 2 for the SAMs under study. These are close to what is predicted from a simple geometrical model that would calculate a maximum density of about n = 2.7 × 1014 cm- 2. We take this as additional conformation of the substrate smoothness and quality of our InAs-SAM hybrid layer systems.

Experimental observation of edge transport in graphene nanostructures

NASA Astrophysics Data System (ADS)

Kinikar, Amogh; Sai, T. Phanindra; Bhattacharyya, Semonti; Agarwala, Adhip; Biswas, Tathagata; Sarker, Sanjoy K.; Krishnamurthy, H. R.; Jain, Manish; Shenoy, Vijay B.; Ghosh, Arindam

The zizzag edges of graphene, whether single or few layers, host zero energy gapless states and are perfect 1D ballistic conductors. Conclusive observations of electrical conduction through edge states has been elusive. We report the observation of edge bound transport in atomic-scale constrictions of single and multilayer suspended graphene created stochastically by nanomechanical exfoliation of graphite. We observe that the conductance is quantized in near multiples of e2/h. Non-equilibrium transport shows a split zero bias anomaly and, the magneto-conductance is hysteretic; indicating that the electron transport is through spin polarized edge states in the presence of electron-electron interaction. Atomic force microscope scans on the graphite surface post exfoliation reveal that the final constriction is usually a single layer graphene with a constricting angle of 30o. Tearing along crystallographic angles suggests the tears occur along zigzag and armchair configurations with high fidelity of the edge morphology. We acknowledge the financial support from the DST, Government of India. SS acknowledges support from the NSF (DMR-1508680).

Interactions of the anticancer drug tamoxifen with lipid membranes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Khadka, Nawal K.; Cheng, Xiaolin; Ho, Chian Sing

Interactions of the hydrophobic anticancer drug tamoxifen (TAM) with lipid model membranes were studied using calcein-encapsulated vesicle leakage, attenuated total reflection Fourier transform infrared (FTIR) spectroscopy, small-angle neutron scattering (SANS), atomic force microscopy (AFM) based force spectroscopy, and all-atom molecular dynamics (MD) simulations. The addition of TAM enhances membrane permeability, inducing calcein to translocate from the interior to the exterior of lipid vesicles. A large decrease in the FTIR absorption band’s magnitude was observed in the hydrocarbon chain region, suggesting suppressed bond vibrational dynamics. Bilayer thickening was determined from SANS data. Force spectroscopy measurements indicate that the lipid bilayer areamore » compressibility modulus KA is increased by a large amount after the incorporation of TAM. MD simulations show that TAM decreases the lipid area and increases chain order parameters. Moreover, orientational and positional analyses show that TAM exhibits a highly dynamic conformation within the lipid bilayer. Lastly, our detailed experimental and computational studies of TAM interacting with model lipid membranes shed new light on membrane modulation by TAM.« less

Interactions of the anticancer drug tamoxifen with lipid membranes

DOE PAGES

Khadka, Nawal K.; Cheng, Xiaolin; Ho, Chian Sing; ...

2015-05-19

Interactions of the hydrophobic anticancer drug tamoxifen (TAM) with lipid model membranes were studied using calcein-encapsulated vesicle leakage, attenuated total reflection Fourier transform infrared (FTIR) spectroscopy, small-angle neutron scattering (SANS), atomic force microscopy (AFM) based force spectroscopy, and all-atom molecular dynamics (MD) simulations. The addition of TAM enhances membrane permeability, inducing calcein to translocate from the interior to the exterior of lipid vesicles. A large decrease in the FTIR absorption band’s magnitude was observed in the hydrocarbon chain region, suggesting suppressed bond vibrational dynamics. Bilayer thickening was determined from SANS data. Force spectroscopy measurements indicate that the lipid bilayer areamore » compressibility modulus KA is increased by a large amount after the incorporation of TAM. MD simulations show that TAM decreases the lipid area and increases chain order parameters. Moreover, orientational and positional analyses show that TAM exhibits a highly dynamic conformation within the lipid bilayer. Lastly, our detailed experimental and computational studies of TAM interacting with model lipid membranes shed new light on membrane modulation by TAM.« less

Correlation between surface properties and wettability of multi-scale structured biocompatible surfaces

NASA Astrophysics Data System (ADS)

Gorodzha, S. N.; Surmeneva, M. A.; Prymak, O.; Wittmar, A.; Ulbricht, M.; Epple, M.; Teresov, A.; Koval, N.; Surmenev, R. A.

2015-11-01

The influence of surface properties of radio-frequency (RF) magnetron deposited hydroxyapatite (HA) and Si-containing HA coatings on wettability was studied. The composition and morphology of the coatings fabricated on titanium (Ti) were characterized using atomic force microscopy (AFM) and X-ray diffraction (XRD). The surface wettability was studied using contact angle analysis. Different geometric parameters of acid-etched (AE) and pulse electron beam (PEB)-treated Ti substrates and silicate content in the HA films resulted in the different morphology of the coatings at micro- and nano- length scales. Water contact angles for the HA coated Ti samples were evaluated as a combined effect of micro roughness of the substrate and nano-roughness of the HA films resulting in higher water contact angles compared with acid-etched (AE) or pulse electron beam (PEB) treated Ti substrates.

Interfacial nanobubbles on atomically flat substrates with different hydrophobicities.

PubMed

Wang, Xingya; Zhao, Binyu; Ma, Wangguo; Wang, Ying; Gao, Xingyu; Tai, Renzhong; Zhou, Xingfei; Zhang, Lijuan

2015-04-07

The dependence of the morphology of interfacial nanobubbles on atomically flat substrates with different wettability ranges was investigated by using PeakForce quantitative nanomechanics. Interfacial nanobubbles were formed and imaged on silicon nitride (Si3N4), mica, and highly ordered pyrolytic graphite (HOPG) substrates that were partly covered by reduced graphene oxide (rGO). The contact angles and sizes of those nanobubbles were measured under the same conditions. Nanobubbles with the same lateral width exhibited different heights on the different substrates, with the order Si3N4≈mica>rGO>HOPG, which is consistent with the trend of the hydrophobicity of the substrates. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

The effect of PeakForce tapping mode AFM imaging on the apparent shape of surface nanobubbles.

PubMed

Walczyk, Wiktoria; Schön, Peter M; Schönherr, Holger

2013-05-08

Until now, TM AFM (tapping mode or intermittent contact mode atomic force microscopy) has been the most often applied direct imaging technique to analyze surface nanobubbles at the solid-aqueous interface. While the presence and number density of nanobubbles can be unequivocally detected and estimated, it remains unclear how much the a priori invasive nature of AFM affects the apparent shapes and dimensions of the nanobubbles. To be able to successfully address the unsolved questions in this field, the accurate knowledge of the nanobubbles' dimensions, radii of curvature etc is necessary. In this contribution we present a comparative study of surface nanobubbles on HOPG (highly oriented pyrolytic graphite) in water acquired with (i) TM AFM and (ii) the recently introduced PFT (PeakForce tapping) mode, in which the force exerted on the nanobubbles rather than the amplitude of the resonating cantilever is used as the AFM feedback parameter during imaging. In particular, we analyzed how the apparent size and shape of nanobubbles depend on the maximum applied force in PFT AFM. Even for forces as small as 73 pN, the nanobubbles appeared smaller than their true size, which was estimated from an extrapolation of the bubble height to zero applied force. In addition, the size underestimation was found to be more pronounced for larger bubbles. The extrapolated true nanoscopic contact angles for nanobubbles on HOPG, measured in PFT AFM, ranged from 145° to 175° and were only slightly underestimated by scanning with non-zero forces. This result was comparable to the nanoscopic contact angles of 160°-175° measured using TM AFM in the same set of experiments. Both values disagree, in accordance with the literature, with the macroscopic contact angle of water on HOPG, measured here to be 63° ± 2°.

Surface assessment of CaF2 deep-ultraviolet and vacuum-ultraviolet optical components by the quasi-Brewster angle technique.

PubMed

Wang, Jue; Maier, Robert L

2006-08-01

The requirements for optical components have drastically increased for the deep-ultraviolet and vacuum-ultraviolet spectral regions. Low optical loss, high laser damage threshold, and long lifetime fluoride optics are required for microlithographic applications. A nondestructive quasi-Brewster angle technique (qBAT) has been developed for evaluating the quality of optical surfaces including both top surface and subsurface information. By using effective medium approximation, the negative quasi-Brewster angle shift at wavelengths longer than 200 nm has been used to model the distribution of subsurface damage, whereas the positive quasi-Brewster angle shift for wavelengths shorter than 200 nm has been explained by subsurface contamination. The top surface roughness depicted by the qBAT is consistent with atomic force microscopy measurements. The depth and the microporous structure of the subsurface damage measured by the qBAT has been confirmed by magnetorheological finishing. The technique has been extended to evaluate both polished and antireflection-coated CaF(2) components.

Resistance to Rolling in the Adhesive Contact of Two Elastic Spheres

NASA Technical Reports Server (NTRS)

Dominik, C.; Tielens, A. G. G. M.

1995-01-01

For the stability of agglomerates of micron sized particles it is of considerable importance to study the effects of tangential forces on the contact of two particles. If the particles can slide or roll easily over each other, fractal structures of these agglomerates will not be stable. We use the description of contact forces by Johnson, Kendall and Roberts, along with arguments based on the atomic structure of the surfaces in contact, in order to calculate the resistance to rolling in such a contact. It is shown that the contact reacts elastically to torque forces up to a critical bending angle. Beyond that, irreversible rolling occurs. In the elastic regime, the moment opposing the attempt to roll is proportional to the bending angle and to the pull-off force P(sub c). Young's modulus of the involved materials has hardly any influence on the results. We show that agglomerates of sub-micron sized particles will in general be quite rigid and even long chains of particles cannot be bent easily. For very small particles, the contact will rather break than allow for rolling. We further discuss dynamic properties such as the possibility of vibrations in this degree of freedom and the typical amount of rolling during a collision of two particles.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yin Yunpeng; Sawin, Herbert H.

The surface roughness evolutions of single crystal silicon, thermal silicon dioxide (SiO{sub 2}), and low dielectric constant film coral in argon plasma have been measured by atomic force microscopy as a function of ion bombardment energy, ion impingement angle, and etching time in an inductively coupled plasma beam chamber, in which the plasma chemistry, ion energy, ion flux, and ion incident angle can be adjusted independently. The sputtering yield (or etching rate) scales linearly with the square root of ion energy at normal impingement angle; additionally, the angular dependence of the etching yield of all films in argon plasma followedmore » the typical sputtering yield curve, with a maximum around 60 deg. -70 deg. off-normal angle. All films stayed smooth after etching at normal angle but typically became rougher at grazing angles. In particular, at grazing angles the rms roughness level of all films increased if more material was removed; additionally, the striation structure formed at grazing angles can be either parallel or transverse to the beam impingement direction, which depends on the off-normal angle. More interestingly, the sputtering caused roughness evolution at different off-normal angles can be qualitatively explained by the corresponding angular dependent etching yield curve. In addition, the roughening at grazing angles is a strong function of the type of surface; specifically, coral suffers greater roughening compared to thermal silicon dioxide.« less

Electrostatic potential in a bent piezoelectric nanowire with consideration of size-dependent piezoelectricity and semiconducting characterization.

PubMed

Wang, K F; Wang, B L

2018-06-22

Determining the electric potential in a bent piezoelectric nanowire (NW) is a fundamental issue of nanogenerators and nanopiezotronics. The combined influence of the flexoelectric effect, the semiconducting performance and the angle of atomic force microscope (AFM) tip has never been studied previously and will be investigated in this paper. The exact solution for the electric potential of a bent piezoelectric semiconductor NW is derived. The electric potential of the present model with consideration of flexoelectric effect varies along the length of the NW and is different from that of the classical piezoelectric model. Flexoelectric effect enhances but the semiconducting performance reduces the electric potential of the NW. In addition, it is found that if the angle of the AFM tip reaches 30°, the error of the electric potential obtained from the model ignored the effect of the angle of the AFM tip is almost 16%, which is unacceptable.

Wettability of Thin Silicate-Containing Hydroxyapatite Films Formed by RF-Magnetron Sputtering

NASA Astrophysics Data System (ADS)

Gorodzha, S. N.; Surmeneva, M. A.; Surmenev, R. A.; Gribennikov, M. V.; Pichugin, V. F.; Sharonova, A. A.; Pustovalova, A. A.; Prymack, O.; Epple, M.; Wittmar, A.; Ulbricht, M.; Gogolinskii, K. V.; Kravchuk, K. S.

2014-02-01

Using the methods of electron and atomic force microscopy, X-ray structural analysis and measurements of the wetting angle, the features of morphology, structure, contact angle and free surface energy of silicon-containing calcium-phosphate coatings formed on the substrates made from titanium VT1-0 and stainless steel 12Cr18Ni10Ti are investigated. It is shown that the coating - substrate system possesses bimodal roughness formed by the substrate microrelief and coating nanostructure, whose principal crystalline phase is represented by silicon-substituted hydroxiapatite with the size of the coherent scattering region (CSR) 18-26 nm. It is found out that the formation of a nanostructured coating on the surface of rough substrates makes them hydrophilic. The limiting angle of water wetting for the coatings formed on titanium and steel acquires the values in the following ranges: 90-92 and 101-104°, respectively, and decreases with time.

Fractal characterization and wettability of ion treated silicon surfaces

NASA Astrophysics Data System (ADS)

Yadav, R. P.; Kumar, Tanuj; Baranwal, V.; Vandana, Kumar, Manvendra; Priya, P. K.; Pandey, S. N.; Mittal, A. K.

2017-02-01

Fractal characterization of surface morphology can be useful as a tool for tailoring the wetting properties of solid surfaces. In this work, rippled surfaces of Si (100) are grown using 200 keV Ar+ ion beam irradiation at different ion doses. Relationship between fractal and wetting properties of these surfaces are explored. The height-height correlation function extracted from atomic force microscopic images, demonstrates an increase in roughness exponent with an increase in ion doses. A steep variation in contact angle values is found for low fractal dimensions. Roughness exponent and fractal dimensions are found correlated with the static water contact angle measurement. It is observed that after a crossover of the roughness exponent, the surface morphology has a rippled structure. Larger values of interface width indicate the larger ripples on the surface. The contact angle of water drops on such surfaces is observed to be lowest. Autocorrelation function is used for the measurement of ripple wavelength.

Electrostatic potential in a bent piezoelectric nanowire with consideration of size-dependent piezoelectricity and semiconducting characterization

NASA Astrophysics Data System (ADS)

Wang, K. F.; Wang, B. L.

2018-06-01

Determining the electric potential in a bent piezoelectric nanowire (NW) is a fundamental issue of nanogenerators and nanopiezotronics. The combined influence of the flexoelectric effect, the semiconducting performance and the angle of atomic force microscope (AFM) tip has never been studied previously and will be investigated in this paper. The exact solution for the electric potential of a bent piezoelectric semiconductor NW is derived. The electric potential of the present model with consideration of flexoelectric effect varies along the length of the NW and is different from that of the classical piezoelectric model. Flexoelectric effect enhances but the semiconducting performance reduces the electric potential of the NW. In addition, it is found that if the angle of the AFM tip reaches 30°, the error of the electric potential obtained from the model ignored the effect of the angle of the AFM tip is almost 16%, which is unacceptable.

Measurement of Surface Tension of Solid Cu by Improved Multiphase Equilibrium

NASA Astrophysics Data System (ADS)

Nakamoto, Masashi; Liukkonen, Matti; Friman, Michael; Heikinheimo, Erkki; Hämäläinen, Marko; Holappa, Lauri

2008-08-01

The surface tension of solid Cu was measured with the multiphase equilibrium (MPE) method in a Pb-Cu system at 700 °C, 800 °C, and 900 °C. A special focus was on the measurement of angles involved in MPE. First, the effect of reading error in each angle measurement on the final result of surface tension of solid was simulated. It was found that the two groove measurements under atmosphere conditions are the primary sources of error in the surface tension of solid in the present system. Atomic force microscopy (AFM) was applied to these angle measurements as a new method with high accuracy. The obtained surface-tension values of solid Cu in the present work were 1587, 1610, and 1521 mN/m at 700 °C, 800 °C, and 900 °C, respectively, representing reasonable temperature dependence.

High flexibility of DNA on short length scales probed by atomic force microscopy.

PubMed

Wiggins, Paul A; van der Heijden, Thijn; Moreno-Herrero, Fernando; Spakowitz, Andrew; Phillips, Rob; Widom, Jonathan; Dekker, Cees; Nelson, Philip C

2006-11-01

The mechanics of DNA bending on intermediate length scales (5-100 nm) plays a key role in many cellular processes, and is also important in the fabrication of artificial DNA structures, but previous experimental studies of DNA mechanics have focused on longer length scales than these. We use high-resolution atomic force microscopy on individual DNA molecules to obtain a direct measurement of the bending energy function appropriate for scales down to 5 nm. Our measurements imply that the elastic energy of highly bent DNA conformations is lower than predicted by classical elasticity models such as the worm-like chain (WLC) model. For example, we found that on short length scales, spontaneous large-angle bends are many times more prevalent than predicted by the WLC model. We test our data and model with an interlocking set of consistency checks. Our analysis also shows how our model is compatible with previous experiments, which have sometimes been viewed as confirming the WLC.

Theoretical calculations and experimental verification for the pumping effect caused by the dynamic micro-tapered angle

NASA Astrophysics Data System (ADS)

Cai, Yufei; Zhang, Jianhui; Zhu, Chunling; Huang, Jun; Jiang, Feng

2016-05-01

The atomizer with micro cone apertures has advantages of ultra-fine atomized droplets, low power consumption and low temperature rise. The current research of this kind of atomizer mainly focuses on the performance and its application while there is less research of the principle of the atomization. Under the analysis of the dispenser and its micro-tapered aperture's deformation, the volume changes during the deformation and vibration of the micro-tapered aperture on the dispenser are calculated by coordinate transformation. Based on the characters of the flow resistance in a cone aperture, it is found that the dynamic cone angle results from periodical changes of the volume of the micro-tapered aperture of the atomizer and this change drives one-way flows. Besides, an experimental atomization platform is established to measure the atomization rates with different resonance frequencies of the cone aperture atomizer. The atomization performances of cone aperture and straight aperture atomizers are also measured. The experimental results show the existence of the pumping effect of the dynamic tapered angle. This effect is usually observed in industries that require low dispersion and micro- and nanoscale grain sizes, such as during production of high-pressure nozzles and inhalation therapy. Strategies to minimize the pumping effect of the dynamic cone angle or improve future designs are important concerns. This research proposes that dynamic micro-tapered angle is an important cause of atomization of the atomizer with micro cone apertures.

Asymmetric and speed-dependent contact angle hysteresis and relaxation of a suddenly stopped moving contact line

NASA Astrophysics Data System (ADS)

Guan, Dongshi; Wang, Yong Jian; Charlaix, Elisabeth; Tong, Penger

We report direct atomic-force-microscope measurements of capillary force hysteresis and relaxation of a circular moving contact line (CL) formed on a long micron-sized hydrophobic fiber intersecting a water-air interface. The measured capillary force hysteresis and CL relaxation show a strong asymmetric speed dependence in the advancing and receding directions. A unified model based on force-assisted barrier-crossing is utilized to find the underlying energy barrier Eb and size λ associated with the defects on the fiber surface. The experiment demonstrates that the pinning (relaxation) and depinning dynamics of the CL can be described by a common microscopic frame-work, and the advancing and receding CLs are influenced by two different sets of relatively wetting and non-wetting defects on the fiber surface. Work supported in part by the Research Grants Council of Hong Kong SAR.

Super-hydrophobic, highly adhesive, polydimethylsiloxane (PDMS) surfaces.

PubMed

Stanton, Morgan M; Ducker, Robert E; MacDonald, John C; Lambert, Christopher R; McGimpsey, W Grant

2012-02-01

Super-hydrophobic surfaces have been fabricated by casting polydimethylsiloxane (PDMS) on a textured substrate of known surface topography, and were characterized using contact angle, atomic force microscopy, surface free energy calculations, and adhesion measurements. The resulting PDMS has a micro-textured surface with a static contact angle of 153.5° and a hysteresis of 27° when using de-ionized water. Unlike many super-hydrophobic materials, the textured PDMS is highly adhesive, allowing water drops as large as 25.0 μL to be inverted. This high adhesion, super-hydrophobic behavior is an illustration of the "petal effect". This rapid, reproducible technique has promising applications in transport and analysis of microvolume samples. Copyright © 2011 Elsevier Inc. All rights reserved.

Asymmetrical flow field-flow fractionation with multi-angle light scattering and quasi-elastic light scattering for characterization of polymersomes: comparison with classical techniques.

PubMed

Till, Ugo; Gaucher-Delmas, Mireille; Saint-Aguet, Pascale; Hamon, Glenn; Marty, Jean-Daniel; Chassenieux, Christophe; Payré, Bruno; Goudounèche, Dominique; Mingotaud, Anne-Françoise; Violleau, Frédéric

2014-12-01

Polymersomes formed from amphiphilic block copolymers, such as poly(ethyleneoxide-b-ε-caprolactone) (PEO-b-PCL) or poly(ethyleneoxide-b-methylmethacrylate), were characterized by asymmetrical flow field-flow fractionation coupled with quasi-elastic light scattering (QELS), multi-angle light scattering (MALS), and refractive index detection, leading to the determination of their size, shape, and molecular weight. The method was cross-examined with more classical ones, like batch dynamic and static light scattering, electron microscopy, and atomic force microscopy. The results show good complementarities between all the techniques; asymmetrical flow field-flow fractionation being the most pertinent one when the sample exhibits several different types of population.

Unprecedented covalently attached ATRP initiator onto OH-functionalized mica surfaces.

PubMed

Lego, Béatrice; Skene, W G; Giasson, Suzanne

2008-01-15

Mica substrates were activated by a plasma method leading to OH-functionalized surfaces to which an atom transfer radical polymerization (ATRP) radical initiator was covalently bound using standard siloxane protocols. The unprecedented covalently immobilized initiator underwent radical polymerization with tert-butyl acrylate, yielding for the first time end-grafted polymer brushes that are covalently linked to mica. The initiator grafting on the mica substrate was confirmed by time-of-flight secondary ion mass spectrometry (TOF-SIMS), while the change in the water contact angle of the OH-activated mica surface was used to follow the change in surface coverage of the initiator on the surface. The polymer brush and initiator film thicknesses relative to the virgin mica were confirmed by atomic force microscopy (AFM). This was done by comparing the atomic step-height difference between a protected area of freshly cleaved mica and a zone exposed to plasma activation, initiator immobilization, and then ATRP.

Thickness and Elasticity of Gram-Negative Murein Sacculi Measured by Atomic Force Microscopy

PubMed Central

Yao, X.; Jericho, M.; Pink, D.; Beveridge, T.

1999-01-01

Atomic force microscopy was used to measure the thickness of air-dried, collapsed murein sacculi from Escherichia coli K-12 and Pseudomonas aeruginosa PAO1. Air-dried sacculi from E. coli had a thickness of 3.0 nm, whereas those from P. aeruginosa were 1.5 nm thick. When rehydrated, the sacculi of both bacteria swelled to double their anhydrous thickness. Computer simulation of a section of a model single-layer peptidoglycan network in an aqueous solution with a Debye shielding length of 0.3 nm gave a mass distribution full width at half height of 2.4 nm, in essential agreement with these results. When E. coli sacculi were suspended over a narrow groove that had been etched into a silicon surface and the tip of the atomic force microscope used to depress and stretch the peptidoglycan, an elastic modulus of 2.5 × 107 N/m2 was determined for hydrated sacculi; they were perfectly elastic, springing back to their original position when the tip was removed. Dried sacculi were more rigid with a modulus of 3 × 108 to 4 × 108 N/m2 and at times could be broken by the atomic force microscope tip. Sacculi aligned over the groove with their long axis at right angles to the channel axis were more deformable than those with their long axis parallel to the groove axis, as would be expected if the peptidoglycan strands in the sacculus were oriented at right angles to the long cell axis of this gram-negative rod. Polar caps were not found to be more rigid structures but collapsed to the same thickness as the cylindrical portions of the sacculi. The elasticity of intact E. coli sacculi is such that, if the peptidoglycan strands are aligned in unison, the interstrand spacing should increase by 12% with every 1 atm increase in (turgor) pressure. Assuming an unstressed hydrated interstrand spacing of 1.3 nm (R. E. Burge, A. G. Fowler, and D. A. Reaveley, J. Mol. Biol. 117:927–953, 1977) and an internal turgor pressure of 3 to 5 atm (or 304 to 507 kPa) (A. L. Koch, Adv. Microbial Physiol. 24:301–366, 1983), the natural interstrand spacing in cells would be 1.6 to 2.0 nm. Clearly, if large macromolecules of a diameter greater than these spacings are secreted through this layer, the local ordering of the peptidoglycan must somehow be disrupted. PMID:10559150

An ultrahigh pressure homogenization technique for easily exfoliating few-layer phosphorene from bulk black phosphorus

NASA Astrophysics Data System (ADS)

Guan, Qing-Qing; Zhou, Hua-Jing; Ning, Ping; Lian, Pei-Chao; Wang, Bo; He, Liang; Chai, Xin-Sheng

2018-05-01

We have developed an easy and efficient method for exfoliating few-layer sheets of black phosphorus (BP) in N-methyl-2-pyrrolidone, using ultra-high pressure homogenization (UPH). The BP was first exfoliated into sheets that were a few atomic layers thick, using a homogenizer for only 30 min. Next, a double centrifugation procedure was used to separate the material into few-layer nanosheets that were examined by X-ray diffraction, atomic force microscopy (AFM), transmission electron microscopy (TEM), high-angle annular dark field scanning transmission electron microscopy (HAADF-STEM), and energy-dispersive X-ray (EDX) spectroscopy. The results show that the products are specimens of phosphorene that are only a few-layer thick.

Three-dimensional evaluation of gettering ability for oxygen atoms at small-angle tilt boundaries in Czochralski-grown silicon crystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ohno, Yutaka, E-mail: yutakaohno@imr.tohoku.ac.jp; Inoue, Kaihei; Fujiwara, Kozo

2015-06-22

Three-dimensional distribution of oxygen atoms at small-angle tilt boundaries (SATBs) in Czochralski-grown p-type silicon ingots was investigated by atom probe tomography combined with transmission electron microscopy. Oxygen gettering along edge dislocations composing SATBs, post crystal growth, was observed. The gettering ability of SATBs would depend both on the dislocation strain and on the dislocation density. Oxygen atoms would agglomerate in the atomic sites under the tensile hydrostatic stress larger than about 2.0 GPa induced by the dislocations. It was suggested that the density of the atomic sites, depending on the tilt angle of SATBs, determined the gettering ability of SATBs.

Annealing improves tribological property of poly(octadecene- alt -maleic anhydride) self-assembled film

NASA Astrophysics Data System (ADS)

Song, Shiyong; Liu, Lei; Zhang, Junyan

2011-09-01

A poly(octadecene-alt-maleic anhydride) (POMA) film was covalently immobilized on N-[3-(trimethoxylsilyl)propyl]ethylenediamine self-assembled monolayer modified silicon surface. Attenuated total reflectance Fourier transform infrared spectra were used to confirm the chemical bonding. Water contact angles and ellipsometric thicknesses were measured before and after annealing treatment. Atomic force microscopy was applied for top morphology, surface adhesion force and friction force. Anti-wear properties of the films were also evaluated on a ball-on-plate tribometer. It was found that annealing treatment which would evoke a conformation transform thermodynamically, was a critical step in the preparation of anti-wear films, especially for polymer ones. The correlation between structure and tribological property was revealed, which has profound meaning in designing excellent anti-wear nano-coatings used in microelectronic mechanical systems (MEMS).

Closer look at the effect of AFM imaging conditions on the apparent dimensions of surface nanobubbles.

PubMed

Walczyk, Wiktoria; Schönherr, Holger

2013-01-15

To date, TM AFM (tapping mode or intermittent contact mode atomic force microscopy) is the most frequently applied direct imaging technique to visualize surface nanobubbles at the solid-aqueous interface. On one hand, AFM is the only profilometric technique that provides estimates of the bubbles' nanoscopic dimensions. On the other hand, the nanoscopic contact angles of surface nanobubbles estimated from their apparent dimensions that are deduced from AFM "height" images of nanobubbles differ markedly from the macrocopic water contact angles on the identical substrates. Here we show in detail how the apparent bubble height and width of surface nanobubbles on highly oriented pyrolytic graphite (HOPG) depend on the free amplitude of the cantilever oscillations and the amplitude setpoint ratio. (The role of these two AFM imaging parameters and their interdependence has not been studied so far for nanobubbles in a systematic way.) In all experiments, even with optimal scanning parameters, nanobubbles at the HOPG-water interface appeared to be smaller in the AFM images than their true size, which was estimated using a method presented herein. It was also observed that the severity of the underestimate increased with increasing bubble height and radius of curvature. The nanoscopic contact angle of >130° for nanobubbles on HOPG extrapolated to zero interaction force was only slightly overestimated and hence significantly higher than the macroscopic contact angle of water on HOPG (63 ± 2°). Thus, the widely reported contact angle discrepancy cannot be solely attributed to inappropriate AFM imaging conditions.

Structural Characteristics of the Alpha-Synuclein Oligomers Stabilized By the Flavonoid Baicalein

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hong, D.-P.; Fink, A.L.; Uversky, V.N.

The flavonoid baicalein inhibits fibrillation of alpha-synuclein, which is a major component of Lewy bodies in Parkinson's disease. It has been known that baicalein induces the formation of alpha-synuclein oligomers and consequently prevents their fibrillation. In order to evaluate the structural properties of baicalein-stabilized oligomers, we purified oligomer species by HPLC and examined their stability and structure by CD, Fourier transform infrared spectroscopy, size exclusion chromatography HPLC, small-angle X-ray scattering, and atomic force microscopy. Baicalein-stabilized oligomers are beta-sheet-enriched according to CD and Fourier transform infrared spectroscopy analyses. They did not form fibrils even after very prolonged incubation. From small-angle X-raymore » scattering data and atomic force microscopy images, the oligomers were characterized as quite compact globular species. Oligomers were extremely stable, with a GdmCl C(m)=3.3 M. This high stability explains the previously observed inhibition properties of baicalein against alpha-synuclein fibrillation. These baicalein-stabilized oligomers, added to the solution of aggregating alpha-synuclein, were able to noticeably inhibit its fibrillation. After prolonged coincubation, short fibrils were formed, suggesting an effective interaction of oligomers with monomeric alpha-synuclein. Membrane permeability tests suggested that the baicalein-stabilized oligomers had a mild effect on the integrity of the membrane surface. This effect was rather similar to that of the monomeric protein, suggesting that targeted stabilization of certain alpha-synuclein oligomers might offer a potential strategy for the development of novel Parkinson's disease therapies.« less

In situ measurement of contact angles and surface tensions of interfacial nanobubbles in ethanol aqueous solutions.

PubMed

Zhao, Binyu; Wang, Xingya; Wang, Shuo; Tai, Renzhong; Zhang, Lijuan; Hu, Jun

2016-04-14

The astonishing long lifetime and large contact angles of interfacial nanobubbles are still in hot debate despite numerous experimental and theoretical studies. One hypothesis to reconcile the two abnormalities of interfacial nanobubbles is that they have low surface tensions. However, few studies have been reported to measure the surface tensions of nanobubbles due to the lack of effective measurements. Herein, we investigate the in situ contact angles and surface tensions of individual interfacial nanobubbles immersed in different ethanol aqueous solutions using quantitative nanomechanical atomic force microscopy (AFM). The results showed that the contact angles of nanobubbles in the studied ethanol solutions were also much larger than the corresponding macroscopic counterparts on the same substrate, and they decreased with increasing ethanol concentrations. More significantly, the surface tensions calculated were much lower than those of the gas-liquid interfaces of the solutions at the macroscopic scale but have similar tendencies with increasing ethanol concentrations. Those results are expected to be helpful in further understanding the stability of interfacial nanobubbles in complex solutions.

Mechanics of deformations in terms of scalar variables

NASA Astrophysics Data System (ADS)

Ryabov, Valeriy A.

2017-05-01

Theory of particle and continuous mechanics is developed which allows a treatment of pure deformation in terms of the set of variables "coordinate-momentum-force" instead of the standard treatment in terms of tensor-valued variables "strain-stress." This approach is quite natural for a microscopic description of atomic system, according to which only pointwise forces caused by the stress act to atoms making a body deform. The new concept starts from affine transformation of spatial to material coordinates in terms of the stretch tensor or its analogs. Thus, three principal stretches and three angles related to their orientation form a set of six scalar variables to describe deformation. Instead of volume-dependent potential used in the standard theory, which requires conditions of equilibrium for surface and body forces acting to a volume element, a potential dependent on scalar variables is introduced. A consistent introduction of generalized force associated with this potential becomes possible if a deformed body is considered to be confined on the surface of torus having six genuine dimensions. Strain, constitutive equations and other fundamental laws of the continuum and particle mechanics may be neatly rewritten in terms of scalar variables. Giving a new presentation for finite deformation new approach provides a full treatment of hyperelasticity including anisotropic case. Derived equations of motion generate a new kind of thermodynamical ensemble in terms of constant tension forces. In this ensemble, six internal deformation forces proportional to the components of Irving-Kirkwood stress are controlled by applied external forces. In thermodynamical limit, instead of the pressure and volume as state variables, this ensemble employs deformation force measured in kelvin unit and stretch ratio.

Direct Measurement of Interparticle Forces of Titan Aerosol Analogs ("Tholin") Using Atomic Force Microscopy

NASA Astrophysics Data System (ADS)

Yu, Xinting; Hörst, Sarah M.; He, Chao; McGuiggan, Patricia; Bridges, Nathan T.

2017-12-01

To understand the origin of the dunes on Titan, it is important to investigate the material properties of Titan's organic sand particles on Titan. The organic sand may behave distinctively compared to the quartz/basaltic sand on terrestrial planets (Earth, Venus, and Mars) due to differences in interparticle forces. We measured the surface energy (through contact angle measurements) and elastic modulus (through Atomic Force Microscopy) of the Titan aerosol analog (tholin). We find that the surface energy of a tholin thin film is about 70.9 mN/m, and its elastic modulus is about 3.0 GPa (similar to hard polymers like PMMA and polystyrene). For two 20 μm diameter particles, the theoretical cohesion force is therefore 3.3 μN. We directly measured interparticle forces for relevant materials: tholin particles are 0.8 ± 0.6 μN, while the interparticle cohesion between walnut shell particles (a typical model materials for the Titan Wind Tunnel, TWT) is only 0.4 ± 0.1 μN. The interparticle cohesion forces are much larger for tholins and presumably Titan sand particles than materials used in the TWT. This suggests that we should increase the interparticle force in both analog experiments (TWT) and threshold models to correctly translate the results to real Titan conditions. The strong cohesion of tholins may also inform us how the small aerosol particles (˜1 μm) in Titan's atmosphere are transformed into large sand particles (˜200 μm). It may also support the cohesive sand formation mechanism suggested by Rubin and Hesp (2009), where only unidirectional wind is needed to form linear dunes on Titan.

Fast flexible modeling of RNA structure using internal coordinates.

PubMed

Flores, Samuel Coulbourn; Sherman, Michael A; Bruns, Christopher M; Eastman, Peter; Altman, Russ Biagio

2011-01-01

Modeling the structure and dynamics of large macromolecules remains a critical challenge. Molecular dynamics (MD) simulations are expensive because they model every atom independently, and are difficult to combine with experimentally derived knowledge. Assembly of molecules using fragments from libraries relies on the database of known structures and thus may not work for novel motifs. Coarse-grained modeling methods have yielded good results on large molecules but can suffer from difficulties in creating more detailed full atomic realizations. There is therefore a need for molecular modeling algorithms that remain chemically accurate and economical for large molecules, do not rely on fragment libraries, and can incorporate experimental information. RNABuilder works in the internal coordinate space of dihedral angles and thus has time requirements proportional to the number of moving parts rather than the number of atoms. It provides accurate physics-based response to applied forces, but also allows user-specified forces for incorporating experimental information. A particular strength of RNABuilder is that all Leontis-Westhof basepairs can be specified as primitives by the user to be satisfied during model construction. We apply RNABuilder to predict the structure of an RNA molecule with 160 bases from its secondary structure, as well as experimental information. Our model matches the known structure to 10.2 Angstroms RMSD and has low computational expense.

Fabrication of anti-adhesion surfaces on aluminium substrates of rubber plastic moulds using electrolysis plasma treatment

NASA Astrophysics Data System (ADS)

Meng, Jianbing; Dong, Xiaojuan; Wei, Xiuting; Yin, Zhanmin

2015-04-01

An anti-adhesion surface with a water contact angle of 167° was fabricated on aluminium samples of rubber plastic moulds by electrolysis plasma treatment using mixed electrolytes of C6H5O7(NH4)3 and Na2SO4, followed by fluorination. To optimise the fabrication conditions, several important processing parameters such as the discharge voltage, discharge time, concentrations of supporting electrolyte and stearic acid ethanol solution were examined systematically. Using scanning electron microscopy (SEM) to analyse surfaces morphology, micrometer scale pits, and protrusions were found on the surface, with numerous nanometer mastoids contained in the protrusions. These binary micro/nano-scale structures, which are similar to the micro-structures of soil-burrowing animals, play a critical role in achieving low adhesion properties. Otherwise, the anti-adhesion behaviours of the resulting samples were analysed by the atomic force microscope (AFM), Fourier-transform infrared spectrophotometer (FTIR), electrons probe micro-analyzer (EPMA), optical contact angle meter, digital Vickers microhardness (Hv) tester, and electronic universal testing. The results show that the electrolysis plasma treatment does not require complex processing parameters, using a simple device, and is an environment-friendly and effective method. Under the optimised conditions, the contact angle (CA) for the modified anti-adhesion surface is up to 167°, the sliding angle (SA) is less than 2°, roughness of the sample surface is only 0.409μm. Moreover, the adhesion force and Hv are 0. 9KN and 385, respectively.

Study on atomization and combustion characteristics of LOX/methane pintle injectors

NASA Astrophysics Data System (ADS)

Fang, Xin-xin; Shen, Chi-bing

2017-07-01

Influences of main structural parameters of the LOX/methane pintle injectors on atomization cone angles and combustion performances were studied by experiments and numerical simulation respectively. In addition, improvement was brought up to the structure of the pintle injectors and combustion flow fields of two different pintle engines were obtained. The results indicate that, with increase of the gas-liquid mass flow ratio, the atomization cone angle decreases. In the condition of the same gas-liquid mass flow ratio, as the thickness of the LOX-injection gap grows bigger, the atomization cone angle becomes smaller. In the opposite, when the half cone angle of the LOX-injection gap grows bigger, the atomization cone angle becomes bigger. Moreover, owing to the viscous effects of the pintle tip, with increase of the 'skip distance', the atomization cone angle gets larger. Two big recirculation zones in the combustor lead to combustion stability of the pintle engines. When the value of the non-dimensional 'skip distance' is near 1, the combustion efficiency of the pintle engines is the highest. Additionally, pintle engines with LOX injected in quadrangular slots can acquire better mixing efficiency of the propellants and higher combustion efficiency as the gas methane can pass through the adjacent slots. However, the annular-channel type of pintle injectors has an 'enclosed' area near the pintle tip which has a great negative influence on the combustion efficiency.

Scattering of fast electrons by vapour-atoms and by solid-atoms - A comparison

DOE Office of Scientific and Technical Information (OSTI.GOV)

Joshipura, K.N.; Mohanan, S.

1988-08-01

A comparative theoretical study has been done on the scattering of fast electrons by free (vapour) atoms and bound (solid) atoms, in particular, the alkali atoms, Al and Cu. The Born differential cross-sections (DCS), calculated with the static plus polarization electron-atom potential, are found in general, to be larger for free atoms that for bound atoms, at least at small angles of scattering. For Rb and Cs the two DCS tend to merge at very large angles only. The sample incident energies chosen are 400 eV and above.

Conduction Properties of KcsA Measured Using Brownian Dynamics with Flexible Carbonyl Groups in the Selectivity Filter

PubMed Central

Chung, Shin-Ho; Corry, Ben

2007-01-01

In the narrow segment of an ion conducting pathway, it is likely that a permeating ion influences the positions of the nearby atoms that carry partial or full electronic charges. Here we introduce a method of incorporating the motion of charged atoms lining the pore into Brownian dynamics simulations of ion conduction. The movements of the carbonyl groups in the selectivity filter of the KcsA channel are calculated explicitly, allowing their bond lengths, bond angles, and dihedral angels to change in response to the forces acting upon them. By systematically changing the coefficients of bond stretching and of angle bending, the carbon and oxygen atoms can be made to fluctuate from their fixed positions by varying mean distances. We show that incorporating carbonyl motion in this way does not alter the mechanism of ion conduction and only has a small influence on the computed current. The slope conductance of the channel increases by ∼25% when the root mean-square fluctuations of the carbonyl groups are increased from 0.01 to 0.61 Å. The energy profiles and the number of resident ions in the channel remain unchanged. The method we utilized here can be extended to allow the movement of glutamate or aspartate side chains lining the selectivity filters of other ionic channels. PMID:17434934

Conduction properties of KcsA measured using brownian dynamics with flexible carbonyl groups in the selectivity filter.

PubMed

Chung, Shin-Ho; Corry, Ben

2007-07-01

In the narrow segment of an ion conducting pathway, it is likely that a permeating ion influences the positions of the nearby atoms that carry partial or full electronic charges. Here we introduce a method of incorporating the motion of charged atoms lining the pore into Brownian dynamics simulations of ion conduction. The movements of the carbonyl groups in the selectivity filter of the KcsA channel are calculated explicitly, allowing their bond lengths, bond angles, and dihedral angels to change in response to the forces acting upon them. By systematically changing the coefficients of bond stretching and of angle bending, the carbon and oxygen atoms can be made to fluctuate from their fixed positions by varying mean distances. We show that incorporating carbonyl motion in this way does not alter the mechanism of ion conduction and only has a small influence on the computed current. The slope conductance of the channel increases by approximately 25% when the root mean-square fluctuations of the carbonyl groups are increased from 0.01 to 0.61 A. The energy profiles and the number of resident ions in the channel remain unchanged. The method we utilized here can be extended to allow the movement of glutamate or aspartate side chains lining the selectivity filters of other ionic channels.

Distributed force probe bending model of critical dimension atomic force microscopy bias

NASA Astrophysics Data System (ADS)

Ukraintsev, Vladimir A.; Orji, Ndubuisi G.; Vorburger, Theodore V.; Dixson, Ronald G.; Fu, Joseph; Silver, Rick M.

2013-04-01

Critical dimension atomic force microscopy (CD-AFM) is a widely used reference metrology technique. To characterize modern semiconductor devices, small and flexible probes, often 15 to 20 nm in diameter, are used. Recent studies have reported uncontrolled and significant probe-to-probe bias variation during linewidth and sidewall angle measurements. To understand the source of these variations, tip-sample interactions between high aspect ratio features and small flexible probes, and their influence on measurement bias, should be carefully studied. Using theoretical and experimental procedures, one-dimensional (1-D) and two-dimensional (2-D) models of cylindrical probe bending relevant to carbon nanotube (CNT) AFM probes were developed and tested. An earlier 1-D bending model was refined, and a new 2-D distributed force (DF) model was developed. Contributions from several factors were considered, including: probe misalignment, CNT tip apex diameter variation, probe bending before snapping, and distributed van der Waals-London force. A method for extracting Hamaker probe-surface interaction energy from experimental probe-bending data was developed. Comparison of the new 2-D model with 1-D single point force (SPF) model revealed a difference of about 28% in probe bending. A simple linear relation between biases predicted by the 1-D SPF and 2-D DF models was found. The results suggest that probe bending can be on the order of several nanometers and can partially explain the observed CD-AFM probe-to-probe variation. New 2-D and three-dimensional CD-AFM data analysis software is needed to take full advantage of the new bias correction modeling capabilities.

Optical and structural studies of films grown thermally on zirconium surfaces

NASA Astrophysics Data System (ADS)

Morgan, J. M.; McNatt, J. S.; Shepard, M. J.; Farkas, N.; Ramsier, R. D.

2002-06-01

Variable angle IR reflection spectroscopy and atomic force microscopy are used to determine the thickness and morphology of films grown thermally on Zr surfaces in air. The density and homogeneity of these films increases with temperature in the range studied (773-873 K) and growth at the highest temperature follows cubic rate law kinetics. We demonstrate a structure-property relationship for these thermally grown films and suggest the application of IR reflectivity as an inspection method during the growth of environmentally passive films on industrial Zr components.

Synthesis of nanodimensional orthorhombic SnO2 thin films

NASA Astrophysics Data System (ADS)

Kondkar, V.; Rukade, D.; Kanjilal, D.; Bhattacharyya, V.

2018-04-01

Amorphous thin films of SnO2 are irradiated by swift heavy ions at two different fluences. Unirradiated as well as irradiated films are characterized by glancing angle X-ray diffraction (GAXRD), UV-Vis spectroscopy and atomic force microscopy (AFM). GAXRD study reveals formation of orthorhombic nanophases of SnO2. Nanophase formation is also confirmed by the quantum size effect manifested by blue shift in terms of increase in band gap energy. The size and shape of the irradiation induced surface structures depend on ion fluence.

Single-Molecule Tribology: Force Microscopy Manipulation of a Porphyrin Derivative on a Copper Surface.

PubMed

Pawlak, Rémy; Ouyang, Wengen; Filippov, Alexander E; Kalikhman-Razvozov, Lena; Kawai, Shigeki; Glatzel, Thilo; Gnecco, Enrico; Baratoff, Alexis; Zheng, Quanshui; Hod, Oded; Urbakh, Michael; Meyer, Ernst

2016-01-26

The low-temperature mechanical response of a single porphyrin molecule attached to the apex of an atomic force microscope (AFM) tip during vertical and lateral manipulations is studied. We find that approach-retraction cycles as well as surface scanning with the terminated tip result in atomic-scale friction patterns induced by the internal reorientations of the molecule. With a joint experimental and computational effort, we identify the dicyanophenyl side groups of the molecule interacting with the surface as the dominant factor determining the observed frictional behavior. To this end, we developed a generalized Prandtl-Tomlinson model parametrized using density functional theory calculations that includes the internal degrees of freedom of the side group with respect to the core and its interactions with the underlying surface. We demonstrate that the friction pattern results from the variations of the bond length and bond angles between the dicyanophenyl side group and the porphyrin backbone as well as those of the CN group facing the surface during the lateral and vertical motion of the AFM tip.

The Evolution of Silica Nanoparticle-polyester Coatings on Surfaces Exposed to Sunlight.

PubMed

Truong, Vi Khanh; Stefanovic, Miljan; Maclaughlin, Shane; Tobin, Mark; Vongsvivut, Jitraporn; Al Kobaisi, Mohammad; Crawford, Russell J; Ivanova, Elena P

2016-10-11

Corrosion of metallic surfaces is prevalent in the environment and is of great concern in many areas, including the military, transport, aviation, building and food industries, amongst others. Polyester and coatings containing both polyester and silica nanoparticles (SiO2NPs) have been widely used to protect steel substrata from corrosion. In this study, we utilized X-ray photoelectron spectroscopy, attenuated total reflection infrared micro-spectroscopy, water contact angle measurements, optical profiling and atomic force microscopy to provide an insight into how exposure to sunlight can cause changes in the micro- and nanoscale integrity of the coatings. No significant change in surface micro-topography was detected using optical profilometry, however, statistically significant nanoscale changes to the surface were detected using atomic force microscopy. Analysis of the X-ray photoelectron spectroscopy and attenuated total reflection infrared micro-spectroscopy data revealed that degradation of the ester groups had occurred through exposure to ultraviolet light to form COO·, -H2C·, -O·, -CO· radicals. During the degradation process, CO and CO2 were also produced.

On the nonlinear dynamics of trolling-mode AFM: Analytical solution using multiple time scales method

NASA Astrophysics Data System (ADS)

Sajjadi, Mohammadreza; Pishkenari, Hossein Nejat; Vossoughi, Gholamreza

2018-06-01

Trolling mode atomic force microscopy (TR-AFM) has resolved many imaging problems by a considerable reduction of the liquid-resonator interaction forces in liquid environments. The present study develops a nonlinear model of the meniscus force exerted to the nanoneedle of TR-AFM and presents an analytical solution to the distributed-parameter model of TR-AFM resonator utilizing multiple time scales (MTS) method. Based on the developed analytical solution, the frequency-response curves of the resonator operation in air and liquid (for different penetration length of the nanoneedle) are obtained. The closed-form analytical solution and the frequency-response curves are validated by the comparison with both the finite element solution of the main partial differential equations and the experimental observations. The effect of excitation angle of the resonator on horizontal oscillation of the probe tip and the effect of different parameters on the frequency-response of the system are investigated.

The influence of lower leg configurations on muscle force variability.

PubMed

Ofori, Edward; Shim, Jaeho; Sosnoff, Jacob J

2018-04-11

The maintenance of steady contractions is required in many daily tasks. However, there is little understanding of how various lower limb configurations influence the ability to maintain force. The purpose of the current investigation was to examine the influence of joint angle on various lower-limb constant force contractions. Nineteen adults performed knee extension, knee flexion, and ankle plantarflexion isometric force contractions to 11 target forces, ranging from 2 to 95% maximal voluntary contraction (MVC) at 2 angles. Force variability was quantified with mean force, standard deviation, and the coefficient of variation of force output. Non-linearities in force output were quantified with approximate entropy. Curve fitting analyses were performed on each set of data from each individual across contractions to further examine whether joint angle interacts with global functions of lower-limb force variability. Joint angle had significant effects on the model parameters used to describe the force-variability function for each muscle contraction (p < 0.05). Regularities in force output were more explained by force level in smaller angle conditions relative to the larger angle conditions (p < 0.05). The findings support the notion that limb configuration influences the magnitude and regularities in force production. Biomechanical factors, such as joint angle, along with neurophysiological factors should be considered together in the discussion of the dynamics of constant force production. Copyright © 2018 Elsevier Ltd. All rights reserved.

Characterization of Antisticking Layers for UV Nanoimprint Lithography Molds with Scanning Probe Microscopy

NASA Astrophysics Data System (ADS)

Masaaki Kurihara,; Sho Hatakeyama,; Noriko Yamada,; Takeya Shimomura,; Takaharu Nagai,; Kouji Yoshida,; Tatsuya Tomita,; Morihisa Hoga,; Naoya Hayashi,; Hiroyuki Ohtani,; Masamichi Fujihira,

2010-06-01

Antisticking layers (ASLs) on UV nanoimprint lithography (UV-NIL) molds were characterized by scanning probe microscopies (SPMs) in addition to macroscopic analyses of work of adhesion and separation force. Local physical properties of the ASLs were measured by atomic force microscopy (AFM) and friction force microscopy (FFM). The behavior of local adhesive forces measured with AFM on several surfaces was consistent with that of work of adhesion obtained from contact angle. The ASLs were coated by two different processes, i.e., one is a vapor-phase process and the other a spin-coating process. The homogeneity of the ASLs prepared by the vapor-phase process was better than that of those prepared by the spin-coating process. In addition, we measured the thicknesses of ASL patterns prepared by a lift-off method to investigate the effect of the ASL thicknesses on critical dimensions of the molds with ASLs and found that this effect is not negligible.

Going Vertical To Improve the Accuracy of Atomic Force Microscopy Based Single-Molecule Force Spectroscopy.

PubMed

Walder, Robert; Van Patten, William J; Adhikari, Ayush; Perkins, Thomas T

2018-01-23

Single-molecule force spectroscopy (SMFS) is a powerful technique to characterize the energy landscape of individual proteins, the mechanical properties of nucleic acids, and the strength of receptor-ligand interactions. Atomic force microscopy (AFM)-based SMFS benefits from ongoing progress in improving the precision and stability of cantilevers and the AFM itself. Underappreciated is that the accuracy of such AFM studies remains hindered by inadvertently stretching molecules at an angle while measuring only the vertical component of the force and extension, degrading both measurements. This inaccuracy is particularly problematic in AFM studies using double-stranded DNA and RNA due to their large persistence length (p ≈ 50 nm), often limiting such studies to other SMFS platforms (e.g., custom-built optical and magnetic tweezers). Here, we developed an automated algorithm that aligns the AFM tip above the DNA's attachment point to a coverslip. Importantly, this algorithm was performed at low force (10-20 pN) and relatively fast (15-25 s), preserving the connection between the tip and the target molecule. Our data revealed large uncorrected lateral offsets for 100 and 650 nm DNA molecules [24 ± 18 nm (mean ± standard deviation) and 180 ± 110 nm, respectively]. Correcting this offset yielded a 3-fold improvement in accuracy and precision when characterizing DNA's overstretching transition. We also demonstrated high throughput by acquiring 88 geometrically corrected force-extension curves of a single individual 100 nm DNA molecule in ∼40 min and versatility by aligning polyprotein- and PEG-based protein-ligand assays. Importantly, our software-based algorithm was implemented on a commercial AFM, so it can be broadly adopted. More generally, this work illustrates how to enhance AFM-based SMFS by developing more sophisticated data-acquisition protocols.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Daily, Michael D.; Olsen, Brett N.; Schlesinger, Paul H.

In mammalian cells cholesterol is essential for membrane function, but in excess can be cytototoxic. The cellular response to acute cholesterol loading involves biophysical-based mechanisms that regulate cholesterol levels, through modulation of the “activity” or accessibility of cholesterol to extra-membrane acceptors. Experiments and united atom (UA) simulations show that at high concentrations of cholesterol, lipid bilayers thin significantly and cholesterol availability to external acceptors increases substantially. Such cholesterol activation is critical to its trafficking within cells. Here we aim to reduce the computational cost to enable simulation of large and complex systems involved in cholesterol regulation, such as those includingmore » oxysterols and cholesterol-sensing proteins. To accomplish this, we have modified the published MARTINI coarse-grained force field to improve its predictions of cholesterol-induced changes in both macroscopic and microscopic properties of membranes. Most notably, MARTINI fails to capture both the (macroscopic) area condensation and membrane thickening seen at less than 30% cholesterol and the thinning seen above 40% cholesterol. The thinning at high concentration is critical to cholesterol activation. Microscopic properties of interest include cholesterol-cholesterol radial distribution functions (RDFs), tilt angle, and accessible surface area. First, we develop an “angle-corrected” model wherein we modify the coarse-grained bond angle potentials based on atomistic simulations. This modification significantly improves prediction of macroscopic properties, most notably the thickening/thinning behavior, and also slightly improves microscopic property prediction relative to MARTINI. Second, we add to the angle correction a “volume correction” by also adjusting phospholipid bond lengths to achieve a more accurate volume per molecule. The angle + volume correction substantially further improves the quantitative agreement of the macroscopic properties (area per molecule and thickness) with united atom simulations. However, this improvement also reduces the accuracy of microscopic predictions like radial distribution functions and cholesterol tilt below that of either MARTINI or the angle-corrected model. Thus, while both of our forcefield corrections improve MARTINI, the combined angle and volume correction should be used for problems involving sterol effects on the overall structure of the membrane, while our angle-corrected model should be used in cases where the properties of individual lipid and sterol models are critically important.« less

Atomic structure and hierarchical assembly of a cross-β amyloid fibril

PubMed Central

Fitzpatrick, Anthony W. P.; Debelouchina, Galia T.; Bayro, Marvin J.; Clare, Daniel K.; Caporini, Marc A.; Bajaj, Vikram S.; Jaroniec, Christopher P.; Wang, Luchun; Ladizhansky, Vladimir; Müller, Shirley A.; MacPhee, Cait E.; Waudby, Christopher A.; Mott, Helen R.; De Simone, Alfonso; Knowles, Tuomas P. J.; Saibil, Helen R.; Vendruscolo, Michele; Orlova, Elena V.; Griffin, Robert G.; Dobson, Christopher M.

2013-01-01

The cross-β amyloid form of peptides and proteins represents an archetypal and widely accessible structure consisting of ordered arrays of β-sheet filaments. These complex aggregates have remarkable chemical and physical properties, and the conversion of normally soluble functional forms of proteins into amyloid structures is linked to many debilitating human diseases, including several common forms of age-related dementia. Despite their importance, however, cross-β amyloid fibrils have proved to be recalcitrant to detailed structural analysis. By combining structural constraints from a series of experimental techniques spanning five orders of magnitude in length scale—including magic angle spinning nuclear magnetic resonance spectroscopy, X-ray fiber diffraction, cryoelectron microscopy, scanning transmission electron microscopy, and atomic force microscopy—we report the atomic-resolution (0.5 Å) structures of three amyloid polymorphs formed by an 11-residue peptide. These structures reveal the details of the packing interactions by which the constituent β-strands are assembled hierarchically into protofilaments, filaments, and mature fibrils. PMID:23513222

Endothelial cell behaviour on gas-plasma-treated PLA surfaces: the roles of surface chemistry and roughness.

PubMed

Shah, Amita; Shah, Sarita; Mani, Gopinath; Wenke, Joseph; Agrawal, Mauli

2011-04-01

Glow-discharge gas-plasma (GP) treatment has been shown to induce surface modifications such that cell adhesion and growth are enhanced. However, it is not known which gas used in GP treatment is optimal for endothelial cell function. Polylactic acid (PLA) films treated oxygen, argon, or nitrogen GP were characterized using contact angles, scanning electron microscopy, atomic force microscopy, optical profilometry, and x-ray photoelectron spectroscopy. All three GP treatments decreased the carbon atomic concentration and surface roughness and increased the oxygen atomic concentration. Human umbilical vein endothelial cells were cultured on the PLA films for up to 7 days. Based on proliferation and live/dead assays, surface chemistry was shown to have the greatest effect on the attachment, proliferation, and viability of these cells, while roughness did not have a significant influence. Of the different gases, endothelial cell viability, attachment and proliferation were most significantly increased on PLA surfaces treated with oxygen and argon gas plasma. Copyright © 2010 John Wiley & Sons, Ltd.

Mapping the structural order of laser-induced periodic surface structures in thin polymer films by microfocus beam grazing incidence small-angle X-ray scattering.

PubMed

Martín-Fabiani, Ignacio; Rebollar, Esther; García-Gutiérrez, Mari Cruz; Rueda, Daniel R; Castillejo, Marta; Ezquerra, Tiberio A

2015-02-11

In this work we present an accurate mapping of the structural order of laser-induced periodic surface structures (LIPSS) in spin-coated thin polymer films, via a microfocus beam grazing incidence small-angle X-ray scattering (μGISAXS) scan, GISAXS modeling, and atomic force microscopy imaging all along the scanned area. This combined study has allowed the evaluation of the effects on LIPSS formation due to nonhomogeneous spatial distribution of the laser pulse energy, mapping with micrometric resolution the evolution of the period and degree of structural order of LIPSS across the laser beam diameter in a direction perpendicular to the polarization vector. The experiments presented go one step further toward controlling nanostructure formation in LIPSS through a deep understanding of the parameters that influence this process.

Experimental confirmation of the atomic force microscope cantilever stiffness tilt correction

NASA Astrophysics Data System (ADS)

Gates, Richard S.

2017-12-01

The tilt angle (angle of repose) of an AFM cantilever relative to the surface it is interrogating affects the effective stiffness of the cantilever as it analyzes the surface. For typical AFMs and cantilevers that incline from 10° to 15° tilt, this is thought to be a 3%-7% stiffness increase correction. While the theoretical geometric analysis of this effect may have reached a consensus that it varies with cos-2 θ, there is very little experimental evidence to confirm this using AFM cantilevers. Recently, the laser Doppler vibrometry thermal calibration method utilized at NIST has demonstrated sufficient stiffness calibration accuracy, and precision to allow a definitive experimental confirmation of the particular trigonometric form of this tilt effect using a commercial microfabricated AFM cantilever specially modified to allow strongly tilted (up to 15°) effective cantilever stiffness measurements.

Hexagonal boron nitride and water interaction parameters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Yanbin; Aluru, Narayana R., E-mail: aluru@illinois.edu; Wagner, Lucas K.

2016-04-28

The study of hexagonal boron nitride (hBN) in microfluidic and nanofluidic applications at the atomic level requires accurate force field parameters to describe the water-hBN interaction. In this work, we begin with benchmark quality first principles quantum Monte Carlo calculations on the interaction energy between water and hBN, which are used to validate random phase approximation (RPA) calculations. We then proceed with RPA to derive force field parameters, which are used to simulate water contact angle on bulk hBN, attaining a value within the experimental uncertainties. This paper demonstrates that end-to-end multiscale modeling, starting at detailed many-body quantum mechanics andmore » ending with macroscopic properties, with the approximations controlled along the way, is feasible for these systems.« less

Recent Progress in Nanoelectrical Characterizations of CdTe and Cu(In,Ga)Se2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jiang, Chun-Sheng; To, Bobby; Glynn, Stephen

2016-11-21

We report two recent nanoelectrical characterizations of CdTe and Cu(In, Ga)Se2 (CIGS) thin-film solar cells by developing atomic force microscopy-based nanoelectrical probes. Charges trapped at defects at the CdS/CdTe interface were probed by Kelvin probe force microscopy (KPFM) potential mapping and by ion-milling the CdTe superstrate device in a bevel glancing angle of ~0.5 degrees. The results show randomly distributed donor-like defects at the interface. The effect of K post-deposition treatment on the near-surface region of the CIGS film was studied by KPFM potential and scanning spreading resistance microscopy (SSRM) resistivity mapping, which shows passivation of grain-boundary potential and improvementmore » of resistivity uniformity by the K treatment.« less

Effects of surface wettability and contact time on protein adhesion to biomaterial surfaces

PubMed Central

Xu, Li-Chong; Siedlecki, Christopher A.

2013-01-01

Atomic force microscopy (AFM) was used to directly measure the adhesion forces between three test proteins and low density polyethylene (LDPE) surfaces treated by glow discharge plasma to yield various levels of water wettability. The adhesion of proteins to the LDPE substrates showed a step dependence on the wettability of surfaces as measured by the water contact angle (θ). For LDPE surfaces with θ > ∼60–65°, stronger adhesion forces were observed for bovine serum albumin, fibrinogen and human FXII than for the surfaces with θ < 60°. Smaller adhesion forces were observed for FXII than for the other two proteins on all surfaces although trends were identical. Increasing the contact time from 0 to 50 s for each protein–surface combination increased the adhesion force regardless of surface wettability. Time varying adhesion data was fit to an exponential model and free energies of protein unfolding were calculated. This data, viewed in light of previously published studies, suggests a 2-step model of protein denaturation, an early stage on the order of seconds to minutes where the outer surface of the protein interacts with the substrate and a second stage involving movement of hydrophobic amino acids from the protein core to the protein/surface interface. Impact statement The work described in this manuscript shows a stark transition between protein adherent and protein non-adherent materials in the range of water contact angles 60–65°, consistent with known changes in protein adsorption and activity. Time-dependent changes in adhesion force were used to calculate unfolding energies relating to protein–surface interactions. This analysis provides justification for a 2-step model of protein denaturation on surfaces. PMID:17466368

Fabrication of anti-adhesion surfaces on aluminium substrates of rubber plastic moulds using electrolysis plasma treatment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Meng, Jianbing, E-mail: jianbingmeng@126.com; Dong, Xiaojuan; Wei, Xiuting

An anti-adhesion surface with a water contact angle of 167° was fabricated on aluminium samples of rubber plastic moulds by electrolysis plasma treatment using mixed electrolytes of C{sub 6}H{sub 5}O{sub 7}(NH{sub 4}){sub 3} and Na{sub 2}SO{sub 4}, followed by fluorination. To optimise the fabrication conditions, several important processing parameters such as the discharge voltage, discharge time, concentrations of supporting electrolyte and stearic acid ethanol solution were examined systematically. Using scanning electron microscopy (SEM) to analyse surfaces morphology, micrometer scale pits, and protrusions were found on the surface, with numerous nanometer mastoids contained in the protrusions. These binary micro/nano-scale structures, whichmore » are similar to the micro-structures of soil-burrowing animals, play a critical role in achieving low adhesion properties. Otherwise, the anti-adhesion behaviours of the resulting samples were analysed by the atomic force microscope (AFM), Fourier-transform infrared spectrophotometer (FTIR), electrons probe micro-analyzer (EPMA), optical contact angle meter, digital Vickers microhardness (Hv) tester, and electronic universal testing. The results show that the electrolysis plasma treatment does not require complex processing parameters, using a simple device, and is an environment-friendly and effective method. Under the optimised conditions, the contact angle (CA) for the modified anti-adhesion surface is up to 167°, the sliding angle (SA) is less than 2°, roughness of the sample surface is only 0.409μm. Moreover, the adhesion force and H{sub v} are 0. 9KN and 385, respectively.« less

Surface morphology and electrical properties of Au/Ni/ Left-Pointing-Angle-Bracket C Right-Pointing-Angle-Bracket /n-Ga{sub 2}O{sub 3}/p-GaSe Left-Pointing-Angle-Bracket KNO{sub 3} Right-Pointing-Angle-Bracket hybrid structures fabricated on the basis of a layered semiconductor with nanoscale ferroelectric inclusions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bakhtinov, A. P., E-mail: chimsp@ukrpost.ua; Vodopyanov, V. N.; Netyaga, V. V.

2012-03-15

Features of the formation of Au/Ni/ Left-Pointing-Angle-Bracket C Right-Pointing-Angle-Bracket /n-Ga{sub 2}O{sub 3} hybrid nanostructures on a Van der Waals surface (0001) of 'layered semiconductor-ferroelectric' composite nanostructures (p-GaSe Left-Pointing-Angle-Bracket KNO{sub 3} Right-Pointing-Angle-Bracket ) are studied using atomic-force microscopy. The room-temperature current-voltage characteristics and the dependence of the impedance spectrum of hybrid structures on a bias voltage are studied. The current-voltage characteristic includes a resonance peak and a portion with negative differential resistance. The current attains a maximum at a certain bias voltage, when electric polarization switching in nanoscale three-dimensional inclusions in the layered GaSe matrix occurs. In the high-frequency region (fmore » > 10{sup 6} Hz), inductive-type impedance (a large negative capacitance of structures, {approx}10{sup 6} F/mm{sup 2}) is detected. This effect is due to spinpolarized electron transport in a series of interconnected semiconductor composite nanostructures with multiple p-GaSe Left-Pointing-Angle-Bracket KNO{sub 3} Right-Pointing-Angle-Bracket quantum wells and a forward-biased 'ferromagnetic metal-semiconductor' polarizer (Au/Ni/ Left-Pointing-Angle-Bracket C Right-Pointing-Angle-Bracket /n{sup +}-Ga{sub 2}O{sub 3}/n-Ga{sub 2}O{sub 3}). A shift of the maximum (current hysteresis) is detected in the current-voltage characteristics for various directions of the variations in bias voltage.« less

Use of Atomic Oxygen for Increased Water Contact Angles of Various Polymers for Biomedical Applications

NASA Technical Reports Server (NTRS)

Beger, Lauren; Roberts, Lily; deGroh, Kim; Banks, Bruce

2007-01-01

In the low Earth orbit (LEO) space environment, spacecraft surfaces can be altered during atomic oxygen exposure through oxidation and erosion. There can be terrestrial benefits of such interactions, such as the modification of hydrophobic or hydrophilic properties of polymers due to chemical modification and texturing. Such modification of the surface may be useful for biomedical applications. For example, atomic oxygen texturing may increase the hydrophilicity of polymers, such as chlorotrifluoroethylene (Aclar), thus allowing increased adhesion and spreading of cells on textured Petri dishes. The purpose of this study was to determine the effect of atomic oxygen exposure on the hydrophilicity of nine different polymers. To determine whether hydrophilicity remains static after atomic oxygen exposure or changes with exposure, the contact angles between the polymer and a water droplet placed on the polymer s surface were measured. The polymers were exposed to atomic oxygen in a radio frequency (RF) plasma asher. Atomic oxygen plasma treatment was found to significantly alter the hydrophilicity of non-fluorinated polymers. Significant decreases in the water contact angle occurred with atomic oxygen exposure. Fluorinated polymers were found to be less sensitive to changes in hydrophilicity for equivalent atomic oxygen exposures, and two of the fluorinated polymers became more hydrophobic. The majority of change in water contact angle of the non-fluorinated polymers was found to occur with very low fluence exposures, indicating potential cell culturing benefit with short treatment time.

Interplay between Switching Driven by the Tunneling Current and Atomic Force of a Bistable Four-Atom Si Quantum Dot.

PubMed

Yamazaki, Shiro; Maeda, Keisuke; Sugimoto, Yoshiaki; Abe, Masayuki; Zobač, Vladimír; Pou, Pablo; Rodrigo, Lucia; Mutombo, Pingo; Pérez, Ruben; Jelínek, Pavel; Morita, Seizo

2015-07-08

We assemble bistable silicon quantum dots consisting of four buckled atoms (Si4-QD) using atom manipulation. We demonstrate two competing atom switching mechanisms, downward switching induced by tunneling current of scanning tunneling microscopy (STM) and opposite upward switching induced by atomic force of atomic force microscopy (AFM). Simultaneous application of competing current and force allows us to tune switching direction continuously. Assembly of the few-atom Si-QDs and controlling their states using versatile combined AFM/STM will contribute to further miniaturization of nanodevices.

Characterization of the Intrinsic Water Wettability of Graphite Using Contact Angle Measurements: Effect of Defects on Static and Dynamic Contact Angles.

PubMed

Kozbial, Andrew; Trouba, Charlie; Liu, Haitao; Li, Lei

2017-01-31

Elucidating the intrinsic water wettability of the graphitic surface has increasingly attracted research interests, triggered by the recent finding that the well-established hydrophobicity of graphitic surfaces actually results from airborne hydrocarbon contamination. Currently, static water contact angle (WCA) is often used to characterize the intrinsic water wettability of graphitic surfaces. In the current paper, we show that because of the existence of defects, static WCA does not necessarily characterize the intrinsic water wettability. Freshly exfoliated graphite of varying qualities, characterized using atomic force microscopy and Raman spectroscopy, was studied using static, advancing, and receding WCA measurements. The results showed that graphite of different qualities (i.e., defect density) always has a similar advancing WCA, but it could have very different static and receding WCAs. This finding indicates that defects play an important role in contact angle measurements, and the static contact angle does not always represent the intrinsic water wettability of pristine graphite. On the basis of the experimental results, a qualitative model is proposed to explain the effect of defects on static, advancing, and receding contact angles. The model suggests that the advancing WCA reflects the intrinsic water wettability of pristine (defect-free) graphite. Our results showed that the advancing WCA for pristine graphite is 68.6°, which indicates that graphitic carbon is intrinsically mildly hydrophilic.

Neuromuscular adaptations associated with knee joint angle-specific force change.

PubMed

Noorkõiv, Marika; Nosaka, Kazunori; Blazevich, Anthony J

2014-08-01

Neuromuscular adaptations to joint angle-specific force increases after isometric training have not yet been fully elucidated. This study examined angle-specific neuromuscular adaptations in response to isometric knee extension training at short (SL, joint angle 38.1° ± 3.7°) versus long (LL, 87.5° ± 6.0°) muscle lengths. Sixteen men trained three times a week for 6 wk either at SL (n = 8) or LL (n = 8). Voluntary maximal isometric knee extensor (MVC) force, doublet twitch force, EMG amplitudes (EMG/Mmax), and voluntary activation during MVC force (VA%) were measured at eight knee joint angles (30°-100°) at weeks 0, 3, and 6. Muscle volume and cross-sectional area (CSA) were measured from magnetic resonance imaging scans, and fascicle length (Lf) was assessed using ultrasonography before and after training. Clear joint angle specificity of force increase was seen in SL but not in LL. The 13.4% ± 9.7% (P = 0.01) force increase around the training angle in SL was related to changes in vastus lateralis and vastus medialis EMG/Mmax around the training angle (r = 0.84-0.88, P < 0.05), without changes in the doublet twitch force-angle relation or muscle size. In LL, muscle volume and CSA increased and the changes in CSA at specific muscle regions were correlated with changes in MVC force. A 5.4% ± 4.9% (P = 0.001) increase in Lf found in both groups was not associated with angle-specific force changes. There were no angle-specific changes in VA%. The EMG/Mmax, although not VA%, results suggest that neural adaptations underpinned training-related changes at short quadriceps lengths, but hypertrophic changes predominated after training at long lengths. The findings of this study should contribute to the development of more effective and evidence-based rehabilitation and strength training protocols.

The Relative Contribution of Ankle Moment and Trailing Limb Angle to Propulsive Force during Gait

PubMed Central

Hsiao, HaoYuan; Knarr, Brian A.; Higginson, Jill S.; Binder-Macleod, Stuart A.

2014-01-01

A major factor for increasing walking speed is the ability to increase propulsive force. Although propulsive force has been shown to be related to ankle moment and trailing limb angle, the relative contribution of each factor to propulsive force has never been determined. The primary purpose of this study was to quantify the relative contribution of ankle moment and trailing limb angle to propulsive force for able-bodied individuals walking at different speeds. Twenty able-bodied individuals walked at their self-selected and 120% of self-selected walking speed on the treadmill. Kinematic data were collected using an 8-camera motion-capture system. A model describing the relationship between ankle moment, trailing limb angle and propulsive force was obtained through quasi-static analysis. Our main findings were that ankle moment and trailing limb angle each contributes linearly to propulsive force, and that the change in trailing limb angle contributes almost as twice as much as the change in ankle moment to the increase in propulsive force during speed modulation for able-bodied individuals. Able-bodied individuals preferentially modulate trailing limb angle more than ankle moment to increase propulsive force. Future work will determine if this control strategy can be applied to individuals poststroke. PMID:25498289

(abstract) Optical Scattering and Surface Microroughness of Ion Beam Deposited Au and Pt Thin Films

NASA Technical Reports Server (NTRS)

Al-Jumaily, Ghanim A.; Raouf, Nasrat A.; Edlou, Samad M.; Simons, John C.

1994-01-01

Thin films of gold and platinum have been deposited onto superpolished fused silica substrates using thermal evaporation, ion assisted deposition (IAD), and ion assisted sputtering. The influence of ion beam flux, thin film material, and deposition rate on the films microroughness have been investigated. Short range surface microroughness of the films has been examined using scanning tunneling microscopy (STM) and atomic force microscopy (AFM). Long range surface microroughness has been characterized using an angle resolved optical scatterometer. Results indicate that ion beam deposited coatings have improved microstructure over thermally evaporated films.

Interaction of dyes CD–1 and SD–1 with the surface of oligodimethysiloxane

NASA Astrophysics Data System (ADS)

Chausov, D. N.

2018-03-01

We carried out the modeling orientation of the dyes CD–1 and SD–1 relative to the surface of oligodimethysiloxane using the atom–atom potentials method. We have discovered the dependence of the interaction energy in dyes molecules on the angles which characterizes their orientation relative to the surface of the oligodimethysiloxane crystal. It was found out that the obtained energy value of interaction with the surface can explain weak adhesive qualities of the dyes and the orientation type relative to the surface. We identified the break– loose force for the dyes on the oligodimethysiloxane crystal surface.

Formation of TiO2 nanorings due to rapid thermal annealing of swift heavy ion irradiated films.

PubMed

Thakurdesai, Madhavi; Sulania, I; Narsale, A M; Kanjilal, D; Bhattacharyya, Varsha

2008-09-01

Amorphous thin films of TiO2 deposited by Pulsed Laser Deposition (PLD) method are irradiated by Swift Heavy Ion (SHI) beam. The irradiated films are subsequently annealed by Rapid Thermal Annealing (RTA) method. Atomic Force Microscopy (AFM) study reveals formation of nano-rings on the surface after RTA processing. Phase change is identified by Glancing Angle X-ray Diffraction (GAXRD) and Raman spectroscopy. Optical characterisation is carried out by UV-VIS absorption spectroscopy. Though no shift of absorption edge is observed after irradiation, RTA processing does show redshift.

United States Air Force Summer Research Program 1991. Graduate Student Research Program (GSRP) Reports. Volume 8. Rome Laboratory, Arnold Engineering Development Center, F. J. Seiler Research Laboratory

DTIC Science & Technology

1992-01-09

and reliability and it concludes with a discussion of possible applications to the IMS prototype design. 1-2 AcknowledQements I would like to thank the...technologies and procedures such as cut-vertex set analysis, the results of which may lead to future applications of this work in network management. 1... mathematically as follows. If the distance between the atoms of the surface is d and the wave is scattered it an angle 9 (measured from the surface

AFM imaging of natural optical structures

NASA Astrophysics Data System (ADS)

Dallaeva, Dinara; Tománek, Pavel; Prokopyeva, Elena; Kaspar, Pavel; Grmela, Lubomír.; Škarvada, Pavel

2015-01-01

The colors of some living organisms assosiated with the surface structure. Irridesence butterfly wings is an example of such coloration. Optical effects such as interference, diffraction, polarization are responsible for physical colors appearance. Alongside with amazing beauty this structure represent interest for design of optical devices. Here we report the results of morphology investigation by atomic force microscopy. The difference in surface structure of black and blue wings areas is clearly observed. It explains the angle dependence of the wing blue color, since these micrometer and sub-micrometer quasiperiodical structures could control the light propagation, absorption and reflection.

Origin of bending in uncoated microcantilever - Surface topography?

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lakshmoji, K.; Prabakar, K.; Tripura Sundari, S., E-mail: sundari@igcar.gov.in

2014-01-27

We provide direct experimental evidence to show that difference in surface topography on opposite sides of an uncoated microcantilever induces bending, upon exposure to water molecules. Examination on opposite sides of the microcantilever by atomic force microscopy reveals the presence of localized surface features on one side, which renders the induced stress non-uniform. Further, the root mean square inclination angle characterizing the surface topography shows a difference of 73° between the opposite sides. The absence of deflection in another uncoated microcantilever having similar surface topography confirms that in former microcantilever bending is indeed induced by differences in surface topography.

Force field dependent solution properties of glycine oligomers

PubMed Central

Drake, Justin A.

2015-01-01

Molecular simulations can be used to study disordered polypeptide systems and to generate hypotheses on the underlying structural and thermodynamic mechanisms that govern their function. As the number of disordered protein systems investigated with simulations increase, it is important to understand how particular force fields affect the structural properties of disordered polypeptides in solution. To this end, we performed a comparative structural analysis of Gly3 and Gly10 in aqueous solution from all-atom, microsecond MD simulations using the CHARMM 27 (C27), CHARMM 36 (C36), and Amber ff12SB force fields. For each force field, Gly3 and Gly10 were simulated for at least 300 ns and 1 μs, respectively. Simulating oligoglycines of two different lengths allows us to evaluate how force field effects depend on polypeptide length. Using a variety of structural metrics (e.g. end-to-end distance, radius of gyration, dihedral angle distributions), we characterize the distribution of oligoglycine conformers for each force field and show that each sample conformation space differently, yielding considerably different structural tendencies of the same oligoglycine model in solution. Notably, we find that C36 samples more extended oligoglycine structures than both C27 and ff12SB. PMID:25952623

Insights into the relation between adhesion force and chalcopyrite-bioleaching by Acidithiobacillus ferrooxidans.

PubMed

Zhu, Jianyu; Wang, Qianfen; Zhou, Shuang; Li, Qian; Gan, Min; Jiang, Hao; Qin, Wenqing; Liu, Xueduan; Hu, Yuehua; Qiu, Guanzhou

2015-02-01

This paper presents a study on the relation between bacterial adhesion force and bioleaching rate of chalcopyrite, which sheds light on the influence of interfacial interaction on bioleaching behavior. In our research, Acidithiobacillus ferrooxidans (A. ferrooxidans) were adapted to grow with FeSO4 · 7H2O, element sulfur or chalcopyrite. Then, surface properties of Acidithiobacillus ferrooxidans and chalcopyrite were analyzed by contact angle, zeta potential and Fourier transform infrared spectroscopy (FTIR). Adhesion force between bacteria and chalcopyrite was measured by atomic force microscopy (AFM). Attachment and bioleaching behaviors were also monitored. The results showed that A. ferrooxidans adapted with chalcopyrite exhibited the strongest adhesion force to chalcopyrite and the highest bioleaching rate. Culture adapted with sulfur bacteria took second place and FeSO4 · 7H2O-adapted bacteria were the lowest. Bioleaching rate and bacterial attachment capacity were positively related to bacterial adhesion force, which is affected by the nature of energy source. According to this work, the attachment of bacteria to chalcopyrite surface is one of the most important aspects that influence the bioleaching process of chalcopyrite. Copyright © 2014 Elsevier B.V. All rights reserved.

Diminution of contact angle hysteresis under the influence of an oscillating force.

PubMed

Manor, Ofer

2014-06-17

We suggest a simple quantitative model for the diminution of contact angle hysteresis under the influence of an oscillatory force invoked by thermal fluctuations, substrate vibrations, acoustic waves, or oscillating electric fields. Employing force balance rather than the usual description of contact angle hysteresis in terms of Gibbs energy, we highlight that a wetting system, such as a sessile drop or a bubble adhered to a solid substrate, appears at long times to be partially or fully independent of contact angle hysteresis and thus independent of static friction forces, as a result of contact line pinning. We verify this theory by studying several well-known experimental observations such as the approach of an arbitrary contact angle toward the Young contact angle and the apparent decrease (or increase) in an advancing (or a receding) contact angle under the influence of an external oscillating force.

Adhesive and morphological characteristics of surface chemically modified polytetrafluoroethylene films

NASA Astrophysics Data System (ADS)

Hopp, B.; Kresz, N.; Kokavecz, J.; Smausz, T.; Schieferdecker, H.; Döring, A.; Marti, O.; Bor, Z.

2004-01-01

In the present paper, we report an experimental determination of adhesive and topographic characteristics of chemically modified surface of polytetrafluoroethylene (PTFE) films. The surface chemistry was modified by ArF excimer laser irradiation in presence of triethylene-tetramine photoreagent. The applied laser fluence was varied in the range of 0.4-9 mJ/cm 2, and the number of laser pulses incident on the same area was 1500. To detect the changes in the adhesive features of the treated Teflon samples, we measured receding contact angle for distilled water and adhesion strength, respectively. It was found that the receding contact angle decreased from 96° to 30-37° and the adhesion strength of two-component epoxy glue to the treated sample surface increased from 0.03 to 9 MPa in the applied laser fluence range. Additionally, it was demonstrated that the adhesion of human cells to the modified Teflon samples is far better than to the untreated ones. The contact mode and pulsed force mode atomic force microscopic investigations of the treated samples demonstrated that the measured effective contact area of the irradiated films does not differ significantly from that of the original films, but the derived adhesion force is stronger on the modified samples than on the untreated ones. Hence, the increased adhesion of the treated Teflon films is caused by the higher surface energy.

Design and Flight Evaluation of a New Force-Based Flow Angle Probe

NASA Technical Reports Server (NTRS)

Corda, Stephen; Vachon, Michael Jacob

2006-01-01

A novel force-based flow angle probe was designed and flight tested on the NASA F-15B Research Testbed aircraft at NASA Dryden Flight Research Center. The prototype flow angle probe is a small, aerodynamic fin that has no moving parts. Forces on the prototype flow angle probe are measured with strain gages and correlated with the local flow angle. The flow angle probe may provide greater simplicity, greater robustness, and better access to flow measurements in confined areas relative to conventional moving vane-type flow angle probes. Flight test data were obtained at subsonic, transonic, and supersonic Mach numbers to a maximum of Mach 1.70. Flight conditions included takeoff, landing, straight and level flight, flight at higher aircraft angles of attack, and flight at elevated g-loadings. Flight test maneuvers included angle-of-attack and angle-of-sideslip sweeps. The flow angle probe-derived flow angles are compared with those obtained with a conventional moving vane probe. The flight tests validated the feasibility of a force-based flow angle measurement system.

Formation and structure of Al-Zr metallic glasses studied by Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Li, J. H.; Zhao, S. Z.; Dai, Y.; Cui, Y. Y.; Liu, B. X.

2011-06-01

Based on the recently constructed n-body potential, both molecular dynamics and Monte Carlo simulations revealed that the Al-Zr amorphous alloy or metallic glass can be obtained within the composition range of 24-66 at. % Zr. The revealed composition range could be considered the intrinsic glass-forming range and it quantitatively indicates the glass-forming ability of the Al-Zr system. The underlying physics of the finding is that, within the composition range, the amorphous alloys are energetically favored to form. In addition, it is proposed that the energy difference between a solid solution and the amorphous phase could serve as the driving force of the crystalline to amorphous transition and the driving force should be sufficiently large for amorphization to take place. The minimum driving forces for fcc Al-based and hcp Zr-based Al-Zr solid solutions to amorphize are calculated to be about -0.05 and -0.03 eV/atom, respectively, whereas the maximum driving force is found to be -0.23 eV/atom at the alloy stoichiometry of Al60Zr40. A thermodynamics parameter γ¯, defined as the ratio of the driving force to the formation energy of the solid solution, is further proposed to indicate the glass-forming ability of an Al-Zr alloy. Thermodynamics calculations show that the glass-forming ability of the Al56Zr44 alloy is the largest, implying that the Al56Zr44 amorphous alloy is more ready to form than other alloys in the Al-Zr system. Besides, Voronoi analysis found that there exists a strong correlation between the coordinate number and structure. Amorphization could result in increase of coordinate numbers and about 1.5% volume-expansion. The volume-expansion induced by amorphization can be attributed to two factors, i.e., the total bond number of the Al-Zr amorphous phase is greater than that of the corresponding solid solution, and the averaged bond length of the Al-Zr amorphous phase is longer than that of the corresponding solid solution. For the Al-Zr alloys, especially for the Al-Zr amorphous phase, there exists a negative chemical micro-inhomogeneity in the alloys, suggesting that metallic bonds prefer to be formed between the atoms of dissimilar species. Finally, it is found that there is a weak correspondence between the bond-angle distributions of Al-Zr amorphous alloys and the solid solutions. It is further suggested that the configuration of Al-Zr amorphous alloys embodies some hybrid imprint of bcc, fcc, and hcp structures. More interestingly, the short-range order is also observed in the bond-angle distributions.

Physicochemical modifications accompanying UV laser induced surface structures on poly(ethylene terephthalate) and their effect on adhesion of mesenchymal cells.

PubMed

Rebollar, Esther; Pérez, Susana; Hernández, Margarita; Domingo, Concepción; Martín, Margarita; Ezquerra, Tiberio A; García-Ruiz, Josefa P; Castillejo, Marta

2014-09-07

This work reports on the formation of different types of structures on the surface of polymer films upon UV laser irradiation. Poly(ethylene terephthalate) was irradiated with nanosecond UV pulses at 193 and 266 nm. The polarization of the laser beam and the irradiation angle of incidence were varied, giving rise to laser induced surface structures with different shapes and periodicities. The irradiated surfaces were topographically characterized by atomic force microscopy and the chemical modifications induced by laser irradiation were inspected via micro-Raman and fluorescence spectroscopies. Contact angle measurements were performed with different liquids, and the results evaluated in terms of surface free energy components. Finally, in order to test the influence of surface properties for a potential application, the modified surfaces were used for mesenchymal stem cell culture assays and the effect of nanostructure and surface chemistry on cell adhesion was evaluated.

Diethyl 2,2'-(ethane-1,2-diyldi-oxy)di-benzo-ate.

PubMed

Shi, Huaduan; Qin, Haisha; Ma, Zhen

2014-05-01

The mol-ecular title compound, C20H22O6, was obtained by the reaction of ethyl 2-hy-droxy-benzoate with 1,2-di-chloro-ethane. The mol-ecule lies on a twofold rotation axis which passes through the middle of the central ethyl-ene bridge. This group exhibits a gauche conformation with the corresponding O-C-C-O torsion angle being 73.2 (2)°. The C atoms of the carboxyl group, the aryl and the O-CH2 group are coplanar, with an r.m.s. deviation of 0.01 Å. The two aryl rings form a dihedral angle of 67.94 (4)°. The ester ethyl group is disordered over two sets of sites with an occupancy ratio of 0.59 (2):0.41 (2). The crystal packing is dominated by van der Waals forces.

Surface Modification of Polyimide for Improving Adhesion Strength by Inductively Coupled Plasma

NASA Astrophysics Data System (ADS)

Byun, Tae Joon; Kim, Sung Il; Kim, Youn Joon; Choi, Yoon Suk; Choi, In Sik; Setsuhara, Yuichi; Geon Han, Jeon

2009-08-01

This study examined the effect of an inductively coupled plasma (ICP) treatment using an argon and helium gas mixture on the adhesion between polyimide and a copper film. Optical emission spectroscopy (OES) of the ICP revealed the emission intensity of helium and argon at various intensities with the helium mixing ratio. The treated polyimide surface was analyzed using a contact angle analyzer, Atomic force microscopy (AFM) and X-ray photoelectron spectroscopy (XPS). The contact angle and RMS roughness ranged from 66 to 31° and 2.3 to 4.1 nm, respectively. XPS showed an increase in C-O bonding. The highest peel strength was 0.43 kgf/cm at a 40% of helium mixing ratio, which contained the highest level of activate species. Overall, an ICP treatment of a polyimide surface with a 40% helium gas mixture improves the adhesion strength between copper and polyimide significantly.

Nanostructural reorganization of bacterial cellulose by ultrasonic treatment.

PubMed

Tischer, Paula C S Faria; Sierakowski, Maria Rita; Westfahl, Harry; Tischer, Cesar Augusto

2010-05-10

In this work, bacterial cellulose was subjected to a high-power ultrasonic treatment for different time intervals. The morphological analysis, scanning electron microscopy, and atomic force microscopy revealed that this treatment changed the width and height of the microfibrillar ribbons and roughness of their surface, originating films with new nanostructures. Differential thermal analysis showed a higher thermal stability for ultrasonicated samples with a pyrolysis onset temperature of 208 degrees C for native bacterial cellulose and 250 and 268 degrees C for the modified samples. The small-angle X-ray scattering experiments demonstrated that the treatment with ultrasound increased the thickness of the ribbons, while wide-angle X-ray scattering experiments demonstrated that the average crystallite dimension and the degree of crystallinity also increased. A model is proposed where the thicker ribbons and crystallites result from the fusion of neighboring ribbons due to cavitation effects.

Study of structural and optical properties of ZnS zigzag nanostructured thin films

NASA Astrophysics Data System (ADS)

Rahchamani, Seyyed Zabihollah; Rezagholipour Dizaji, Hamid; Ehsani, Mohammad Hossein

2015-11-01

Zinc sulfide (ZnS) nanostructured thin films of different thicknesses with zigzag shapes have been deposited on glass substrates by glancing angle deposition (GLAD) technique. Employing a homemade accessory attached to the substrate holder enabled the authors to control the substrate temperature and substrate angle. The prepared samples were subjected to X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), atomic force microscopy (AFM) and UV-VIS. spectroscopy techniques. The structural studies revealed that the film deposited at room temperature crystallized in cubic structure. The FESEM images of the samples confirmed the formation of zigzag nano-columnar shape with mean diameter about 60-80 nm. By using the data obtained from optical studies, the real part of the refractive index (n), the absorption coefficient (α) and the band gap (Eg) of the samples were calculated. The results show that the refractive indices of the prepared films are very sensitive to deposition conditions.

Self-Assembled Gold Nano-Ripple Formation by Gas Cluster Ion Beam Bombardment.

PubMed

Tilakaratne, Buddhi P; Chen, Quark Y; Chu, Wei-Kan

2017-09-08

In this study, we used a 30 keV argon cluster ion beam bombardment to investigate the dynamic processes during nano-ripple formation on gold surfaces. Atomic force microscope analysis shows that the gold surface has maximum roughness at an incident angle of 60° from the surface normal; moreover, at this angle, and for an applied fluence of 3 × 10 16 clusters/cm², the aspect ratio of the nano-ripple pattern is in the range of ~50%. Rutherford backscattering spectrometry analysis reveals a formation of a surface gradient due to prolonged gas cluster ion bombardment, although the surface roughness remains consistent throughout the bombarded surface area. As a result, significant mass redistribution is triggered by gas cluster ion beam bombardment at room temperature. Where mass redistribution is responsible for nano-ripple formation, the surface erosion process refines the formed nano-ripple structures.

On-Surface Synthesis and Characterization of 9-Atom Wide Armchair Graphene Nanoribbons

DOE PAGES

Talirz, Leopold; Söde, Hajo; Dumslaff, Tim; ...

2017-01-27

The bottom-up approach to synthesize graphene nanoribbons strives not only to introduce a band gap into the electronic structure of graphene but also to accurately tune its value by designing both the width and edge structure of the ribbons with atomic precision. Within this paper, we report the synthesis of an armchair graphene nanoribbon with a width of nine carbon atoms on Au(111) through surface-assisted aryl–aryl coupling and subsequent cyclodehydrogenation of a properly chosen molecular precursor. By combining high-resolution atomic force microscopy, scanning tunneling microscopy, and Raman spectroscopy, we demonstrate that the atomic structure of the fabricated ribbons is exactlymore » as designed. Angle-resolved photoemission spectroscopy and Fourier-transformed scanning tunneling spectroscopy reveal an electronic band gap of 1.4 eV and effective masses of ≈0.1 m e for both electrons and holes, constituting a substantial improvement over previous efforts toward the development of transistor applications. We use ab initio calculations to gain insight into the dependence of the Raman spectra on excitation wavelength as well as to rationalize the symmetry-dependent contribution of the ribbons’ electronic states to the tunneling current. Lastly, we propose a simple rule for the visibility of frontier electronic bands of armchair graphene nanoribbons in scanning tunneling spectroscopy.« less

Water: two liquids divided by a common hydrogen bond.

PubMed

Soper, Alan K

2011-12-08

The structure of water is the subject of a long and ongoing controversy. Unlike simpler liquids, where atomic interactions are dominated by strong repulsive forces at short distances and weaker attractive (van der Waals) forces at longer distances, giving rise to local atomic coordination numbers of order 12, water has pronounced and directional hydrogen bonds which cause the dense liquid close-packed structure to open out into a disordered and dynamic network, with coordination number 4-5. Here I show that water structure can be accurately represented as a mixture of two identical, interpenetrating, molecular species separated by common hydrogen bonds. Molecules of one type can form hydrogen bonds with molecules of the other type but cannot form hydrogen bonds with molecules of the same type. These hydrogen bonds are strong along the bond but weak with respect to changes in the angle between neighboring bonds. The observed pressure and temperature dependence of water structure and thermodynamic properties follow naturally from this choice of water model, and it also gives a simple explanation of the enduring claims based on spectroscopic evidence that water is a mixture of two components. © 2011 American Chemical Society

Optimized Model Surfaces for Advanced Atomic Force Microscopy Studies of Surface Nanobubbles.

PubMed

Song, Bo; Zhou, Yi; Schönherr, Holger

2016-11-01

The formation of self-assembled monolayers (SAMs) of binary mixtures of 16-mercaptohexadecanoic acid (MHDA) and 1-octadecanethiol (ODT) on ultraflat template-stripped gold (TSG) surfaces was systematically investigated to clarify the assembly behavior, composition, and degree of possible phase segregation in light of atomic force microscopy (AFM) studies of surface nanobubbles on these substrates. The data for SAMs on TSG were compared to those obtained by adsorption on rough evaporated gold, as reported in a previous study. Quartz crystal microbalance and surface plasmon resonance data acquired in situ on TSG indicate that similar to SAM formation on conventional evaporated gold substrates ODT and MHDA form monolayers and bilayers, respectively. The second layer on MHDA, whose formation is attributed to hydrogen bonding, can be easily removed by adequate rinsing with water. The favorable agreement of the grazing incidence reflection Fourier transform infrared (GIR FTIR) spectroscopy and contact angle data analyzed with the Israelachvili-Gee model suggests that the binary SAMs do not segregate laterally. This conclusion is fully validated by high-resolution friction force AFM observations down to a length scale of 8-10 nm, which is much smaller than the typical observed surface nanobubble radii. Finally, correspondingly functionalized TSG substrates are shown to be valuable supports for studying surface nanobubbles by AFM in water and for addressing the relation between surface functionality and nanobubble formation and properties.

Crystal structure and conformational analysis of s-cis-(acetylacetonato)(ethylenediamine-N,N'-diacetato)-chromium(III): development of vibrationally optimized force field (VOFF).

PubMed

Choi, Jong-Ha; Niketić, Svetozar R; Djordjević, Ivana; Clegg, William; Harrington, Ross W

2012-05-01

The crystal structure of [Cr(edda)(acac)] (edda = ethylediamine-N,N'-diacetate; acac = acetylacetonato) has been determined by a single crystal X-ray diffraction study at 150 K. The chromium ion is in a distorted octahedral environment coordinated by two N and two O atoms of chelating edda and two O atoms of acac, resulting in s-cis configuration. The complex crystallizes in the space group P2(1)/c of the monoclinic system in a cell of dimensions a = 10.2588(9), b = 15.801(3), c = 8.7015(11) Å, β =101.201(9)° and Z = 4. The mean Cr-N(edda), Cr-O(edda) and Cr-O(acac) bond distances are 2.0829(14), 1.9678(11) and 1.9477(11) Å while the angles O-Cr-O of edda and O-Cr-O of acac are 171.47(5) and 92.72(5)°, respectively. The crystal structure is stabilized by N-H···O hydrogen bonds linking [Cr(edda)(acac)] molecules in distinct linear strands. The visible electronic and IR spectroscopic properties are also discussed. An improved, physically more realistic force field, Vibrationally Optimized Force Field (VOFF), capable of reproducing structural and vibrational properties of [Cr(edda)(acac)] was developed and its transferability demonstrated on selected chromium(III) complexes with similar ligands.

The influence of muscle pennation angle and cross-sectional area on contact forces in the ankle joint.

PubMed

Sopher, Ran S; Amis, Andrew A; Davies, D Ceri; Jeffers, Jonathan Rt

2017-01-01

Data about a muscle's fibre pennation angle and physiological cross-sectional area are used in musculoskeletal modelling to estimate muscle forces, which are used to calculate joint contact forces. For the leg, muscle architecture data are derived from studies that measured pennation angle at the muscle surface, but not deep within it. Musculoskeletal models developed to estimate joint contact loads have usually been based on the mean values of pennation angle and physiological cross-sectional area. Therefore, the first aim of this study was to investigate differences between superficial and deep pennation angles within each muscle acting over the ankle and predict how differences may influence muscle forces calculated in musculoskeletal modelling. The second aim was to investigate how inter-subject variability in physiological cross-sectional area and pennation angle affects calculated ankle contact forces. Eight cadaveric legs were dissected to excise the muscles acting over the ankle. The mean surface and deep pennation angles, fibre length and physiological cross-sectional area were measured. Cluster analysis was applied to group the muscles according to their architectural characteristics. A previously validated OpenSim model was used to estimate ankle muscle forces and contact loads using architecture data from all eight limbs. The mean surface pennation angle for soleus was significantly greater (54%) than the mean deep pennation angle. Cluster analysis revealed three groups of muscles with similar architecture and function: deep plantarflexors and peroneals, superficial plantarflexors and dorsiflexors. Peak ankle contact force was predicted to occur before toe-off, with magnitude greater than five times bodyweight. Inter-specimen variability in contact force was smallest at peak force. These findings will help improve the development of experimental and computational musculoskeletal models by providing data to estimate force based on both surface and deep pennation angles. Inter-subject variability in muscle architecture affected ankle muscle and contact loads only slightly. The link between muscle architecture and function contributes to the understanding of the relationship between muscle structure and function.

COFFDROP: A Coarse-Grained Nonbonded Force Field for Proteins Derived from All-Atom Explicit-Solvent Molecular Dynamics Simulations of Amino Acids.

PubMed

Andrews, Casey T; Elcock, Adrian H

2014-11-11

We describe the derivation of a set of bonded and nonbonded coarse-grained (CG) potential functions for use in implicit-solvent Brownian dynamics (BD) simulations of proteins derived from all-atom explicit-solvent molecular dynamics (MD) simulations of amino acids. Bonded potential functions were derived from 1 μs MD simulations of each of the 20 canonical amino acids, with histidine modeled in both its protonated and neutral forms; nonbonded potential functions were derived from 1 μs MD simulations of every possible pairing of the amino acids (231 different systems). The angle and dihedral probability distributions and radial distribution functions sampled during MD were used to optimize a set of CG potential functions through use of the iterative Boltzmann inversion (IBI) method. The optimized set of potential functions-which we term COFFDROP (COarse-grained Force Field for Dynamic Representation Of Proteins)-quantitatively reproduced all of the "target" MD distributions. In a first test of the force field, it was used to predict the clustering behavior of concentrated amino acid solutions; the predictions were directly compared with the results of corresponding all-atom explicit-solvent MD simulations and found to be in excellent agreement. In a second test, BD simulations of the small protein villin headpiece were carried out at concentrations that have recently been studied in all-atom explicit-solvent MD simulations by Petrov and Zagrovic ( PLoS Comput. Biol. 2014 , 5 , e1003638). The anomalously strong intermolecular interactions seen in the MD study were reproduced in the COFFDROP simulations; a simple scaling of COFFDROP's nonbonded parameters, however, produced results in better accordance with experiment. Overall, our results suggest that potential functions derived from simulations of pairwise amino acid interactions might be of quite broad applicability, with COFFDROP likely to be especially useful for modeling unfolded or intrinsically disordered proteins.

COFFDROP: A Coarse-Grained Nonbonded Force Field for Proteins Derived from All-Atom Explicit-Solvent Molecular Dynamics Simulations of Amino Acids

PubMed Central

2015-01-01

We describe the derivation of a set of bonded and nonbonded coarse-grained (CG) potential functions for use in implicit-solvent Brownian dynamics (BD) simulations of proteins derived from all-atom explicit-solvent molecular dynamics (MD) simulations of amino acids. Bonded potential functions were derived from 1 μs MD simulations of each of the 20 canonical amino acids, with histidine modeled in both its protonated and neutral forms; nonbonded potential functions were derived from 1 μs MD simulations of every possible pairing of the amino acids (231 different systems). The angle and dihedral probability distributions and radial distribution functions sampled during MD were used to optimize a set of CG potential functions through use of the iterative Boltzmann inversion (IBI) method. The optimized set of potential functions—which we term COFFDROP (COarse-grained Force Field for Dynamic Representation Of Proteins)—quantitatively reproduced all of the “target” MD distributions. In a first test of the force field, it was used to predict the clustering behavior of concentrated amino acid solutions; the predictions were directly compared with the results of corresponding all-atom explicit-solvent MD simulations and found to be in excellent agreement. In a second test, BD simulations of the small protein villin headpiece were carried out at concentrations that have recently been studied in all-atom explicit-solvent MD simulations by Petrov and Zagrovic (PLoS Comput. Biol.2014, 5, e1003638). The anomalously strong intermolecular interactions seen in the MD study were reproduced in the COFFDROP simulations; a simple scaling of COFFDROP’s nonbonded parameters, however, produced results in better accordance with experiment. Overall, our results suggest that potential functions derived from simulations of pairwise amino acid interactions might be of quite broad applicability, with COFFDROP likely to be especially useful for modeling unfolded or intrinsically disordered proteins. PMID:25400526

A coating of silane modified silica nanoparticles on PET substrate film for inkjet printing

NASA Astrophysics Data System (ADS)

Wu, J.; Liu, L.; Jiang, B.; Hu, Z.; Wang, X. Q.; Huang, Y. D.; Lin, D. R.; Zhang, Q. H.

2012-04-01

The paper aims to design nanoporous coatings for inkjet printing and study its microstructure influence on the ink absorption. In the present work, two inkjet materials were prepared: one with unmodified nano-SiO2 (S_1), the other with silica coupling agent modified nano-SiO2 (S_2). The surface characteristic changing after modification was investigated by scanning electron microscopy (SEM), atomic force microscopy (AFM). Wetting with contact angles was determined by the dynamic contact angle analysis test (DCAT). Through measurements, the dispersion of modified nano-SiO2 particles in the coating was superior to the dispersion of unmodified nano-SiO2 particles, surface roughness value (Ra) of S_1 was significantly higher than that of S_2, dynamic contact angle of S_2 is smaller than that of S_1 and ink droplet absorption in S_2 was much faster than in S_1. These results also reveal that the modification method is effective and offers a potential way to fabricate inkjet material with the advantages of microstructure and ink absorption over traditional methods.

Effect of dielectric barrier discharge treatment on surface nanostructure and wettability of polylactic acid (PLA) nonwoven fabrics

NASA Astrophysics Data System (ADS)

Ren, Yu; Xu, Lin; Wang, Chunxia; Wang, Xiaona; Ding, Zhirong; Chen, Yuyue

2017-12-01

Polylactic acid (PLA) nonwoven fabrics are treated with atmospheric dielectric barrier discharge (DBD) plasma to improve surface wettability. Scanning electron microscopy (SEM) and atomic force microscopy (AFM) show that micro- to nano-scale textures appear on the treated PLA surfaces dependent on the treatment time. X-ray photoelectron spectroscopy (XPS) analysis reveals that the DBD plasma treatments result in decreased carbon contents and increased oxygen contents as well as slightly increased nitrogen contents. The water contact angle decreases sharply with the increase of the DBD plasma treatment time. The super hydrophilic PLA surfaces (the water contact angle reached 0°) are obtained when the treatment time is longer than 90 s. Ninety days after the DBD plasma treatment, the XPS analysis shows that Csbnd O/Csbnd N and Cdbnd O/Osbnd Cdbnd O percentages decline for all treatment groups. However, the water contact angle is kept constant at 0° for the groups treated above 90 s, which could be due to the oxidized nano-structured layer on the DBD plasma treated PLA surfaces.

Transparent, superhydrophobic, and wear-resistant surfaces using deep reactive ion etching on PDMS substrates.

PubMed

Ebert, Daniel; Bhushan, Bharat

2016-11-01

Surfaces that simultaneously exhibit superhydrophobicity, low contact angle hysteresis, and high transmission of visible light are of interest for many applications, such as optical devices, solar panels, and self-cleaning windows. Superhydrophobicity could also find use in medical devices where antifouling characteristics are desirable. These applications also typically require mechanical wear resistance. The fabrication of such surfaces is challenging due to the competing goals of superhydrophobicity and transmittance in terms of the required degree of surface roughness. In this study, deep reactive ion etching (DRIE) was used to create rough surfaces on PDMS substrates using a O2/CF4 plasma. Surfaces then underwent an additional treatment with either octafluorocyclobutane (C4F8) plasma or vapor deposition of perfluorooctyltrichlorosilane (PFOTCS) following surface activation with O2 plasma. The effects of surface roughness and the additional surface modifications were examined with respect to the contact angle, contact angle hysteresis, and optical transmittance. To examine wear resistance, a sliding wear experiment was performed using an atomic force microscope (AFM). Copyright © 2016 Elsevier Inc. All rights reserved.

Numerical Simulation of Liquid Jet Atomization Including Turbulence Effects

NASA Technical Reports Server (NTRS)

Trinh, Huu P.; Chen, C. P.; Balasubramanyam, M. S.

2005-01-01

This paper describes numerical implementation of a newly developed hybrid model, T-blob/T-TAB, into an existing computational fluid dynamics (CFD) program for primary and secondary breakup simulation of liquid jet atomization. This model extend two widely used models, the Kelvin-Helmholtz (KH) instability of Reitz (blob model) and the Taylor-Analogy-Breakup (TAB) secondary droplet breakup by O'Rourke and Amsden to include turbulence effects. In the primary breakup model, the level of the turbulence effect on the liquid breakup depends on the characteristic scales and the initial flow conditions. For the secondary breakup, an additional turbulence force acted on parent drops is modeled and integrated into the TAB governing equation. Several assessment studies are presented and the results indicate that the existing KH and TAB models tend to under-predict the product drop size and spray angle, while the current model provides superior results when compared with the measured data.

Atomic Oxygen Textured Polymers

NASA Technical Reports Server (NTRS)

Banks, Bruce A.; Rutledge, Sharon K.; Hunt, Jason D.; Drobotij, Erin; Cales, Michael R.; Cantrell, Gidget

1995-01-01

Atomic oxygen can be used to microscopically alter the surface morphology of polymeric materials in space or in ground laboratory facilities. For polymeric materials whose sole oxidation products are volatile species, directed atomic oxygen reactions produce surfaces of microscopic cones. However, isotropic atomic oxygen exposure results in polymer surfaces covered with lower aspect ratio sharp-edged craters. Isotropic atomic oxygen plasma exposure of polymers typically causes a significant decrease in water contact angle as well as altered coefficient of static friction. Such surface alterations may be of benefit for industrial and biomedical applications. The results of atomic oxygen plasma exposure of thirty-three (33) different polymers are presented, including typical morphology changes, effects on water contact angle, and coefficient of static friction.

Investigation of base pairs containing oxidized guanine using ab initio method and ABEEMσπ polarizable force field.

PubMed

Liu, Cui; Wang, Yang; Zhao, Dongxia; Gong, Lidong; Yang, Zhongzhi

2014-02-01

The integrity of the genetic information is constantly threatened by oxidizing agents. Oxidized guanines have all been linked to different types of cancers. Theoretical approaches supplement the assorted experimental techniques, and bring new sight and opportunities to investigate the underlying microscopic mechanics. Unfortunately, there is no specific force field to DNA system including oxidized guanines. Taking high level ab initio calculations as benchmark, we developed the ABEEMσπ fluctuating charge force field, which uses multiple fluctuating charges per atom. And it was applied to study the energies, structures and mutations of base pairs containing oxidized guanines. The geometries were obtained in reference to other studies or using B3LYP/6-31+G* level optimization, which is more rational and timesaving among 24 quantum mechanical methods selected and tested by this work. The energies were determined at MP2/aug-cc-pVDZ level with BSSE corrections. Results show that the constructed potential function can accurately simulate the change of H-bond and the buckled angle formed by two base planes induced by oxidized guanine, and it provides reliable information of hydrogen bonding, stacking interaction and the mutation processes. The performance of ABEEMσπ polarizable force field in predicting the bond lengths, bond angles, dipole moments etc. is generally better than those of the common force fields. And the accuracy of ABEEMσπ PFF is close to that of the MP2 method. This shows that ABEEMσπ model is a reliable choice for further research of dynamics behavior of DNA fragment including oxidized guanine. Copyright © 2013 Elsevier Inc. All rights reserved.

Preparation of polystyrene brush film by radical chain-transfer polymerization and micromechanical properties

NASA Astrophysics Data System (ADS)

Zhao, Jing; Chen, Miao; An, Yanqing; Liu, Jianxi; Yan, Fengyuan

2008-12-01

A radical chain-transfer polymerization technique has been applied to graft-polymerize brushes of polystyrene (PSt) on single-crystal silicon substrates. 3-Mercapto-propyltrimethoxysilane (MPTMS), as a chain-transfer agent for grafting, was immobilized on the silicon surface by a self-assembling process. The structure and morphology of the graft-functionalized silicon surfaces were characterized by the means of contact-angle measurement, ellipsometric thickness measurement, Fourier transformation infrared (FTIR) spectroscopy, and atomic force microscopy (AFM). The nanotribological and micromechanical properties of the as-prepared polymer brush films were investigated by frictional force microscopy (FFM), force-volume analysis and scratch test. The results indicate that the friction properties of the grafted polymer films can be improved significantly by the treatment of toluene, and the chemically bonded polystyrene film exhibits superior scratch resistance behavior compared with the spin-coated polystyrene film. The resultant polystyrene brush film is expected to develop as a potential lubrication coating for microelectromechanical systems (MEMS).

Fast equilibration protocol for million atom systems of highly entangled linear polyethylene chains

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sliozberg, Yelena R.; TKC Global, Inc., Aberdeen Proving Ground, Maryland 21005; Kröger, Martin

Equilibrated systems of entangled polymer melts cannot be produced using direct brute force equilibration due to the slow reptation dynamics exhibited by high molecular weight chains. Instead, these dense systems are produced using computational techniques such as Monte Carlo-Molecular Dynamics hybrid algorithms, though the use of soft potentials has also shown promise mainly for coarse-grained polymeric systems. Through the use of soft-potentials, the melt can be equilibrated via molecular dynamics at intermediate and long length scales prior to switching to a Lennard-Jones potential. We will outline two different equilibration protocols, which use various degrees of information to produce the startingmore » configurations. In one protocol, we use only the equilibrium bond angle, bond length, and target density during the construction of the simulation cell, where the information is obtained from available experimental data and extracted from the force field without performing any prior simulation. In the second protocol, we moreover utilize the equilibrium radial distribution function and dihedral angle distribution. This information can be obtained from experimental data or from a simulation of short unentangled chains. Both methods can be used to prepare equilibrated and highly entangled systems, but the second protocol is much more computationally efficient. These systems can be strictly monodisperse or optionally polydisperse depending on the starting chain distribution. Our protocols, which utilize a soft-core harmonic potential, will be applied for the first time to equilibrate a million particle system of polyethylene chains consisting of 1000 united atoms at various temperatures. Calculations of structural and entanglement properties demonstrate that this method can be used as an alternative towards the generation of entangled equilibrium structures.« less

Time-dependent first-principles study of angle-resolved secondary electron emission from atomic sheets

NASA Astrophysics Data System (ADS)

Ueda, Yoshihiro; Suzuki, Yasumitsu; Watanabe, Kazuyuki

2018-02-01

Angle-resolved secondary electron emission (ARSEE) spectra were analyzed for two-dimensional atomic sheets using a time-dependent first-principles simulation of electron scattering. We demonstrate that the calculated ARSEE spectra capture the unoccupied band structure of the atomic sheets. The excitation dynamics that lead to SEE have also been revealed by the time-dependent Kohn-Sham decomposition scheme. In the present study, the mechanism for the experimentally observed ARSEE from atomic sheets is elucidated with respect to both energetics and the dynamical aspects of SEE.

A Comparison of Classical Force-Fields for Molecular Dynamics Simulations of Lubricants

PubMed Central

Ewen, James P.; Gattinoni, Chiara; Thakkar, Foram M.; Morgan, Neal; Spikes, Hugh A.; Dini, Daniele

2016-01-01

For the successful development and application of lubricants, a full understanding of their complex nanoscale behavior under a wide range of external conditions is required, but this is difficult to obtain experimentally. Nonequilibrium molecular dynamics (NEMD) simulations can be used to yield unique insights into the atomic-scale structure and friction of lubricants and additives; however, the accuracy of the results depend on the chosen force-field. In this study, we demonstrate that the use of an accurate, all-atom force-field is critical in order to; (i) accurately predict important properties of long-chain, linear molecules; and (ii) reproduce experimental friction behavior of multi-component tribological systems. In particular, we focus on n-hexadecane, an important model lubricant with a wide range of industrial applications. Moreover, simulating conditions common in tribological systems, i.e., high temperatures and pressures (HTHP), allows the limits of the selected force-fields to be tested. In the first section, a large number of united-atom and all-atom force-fields are benchmarked in terms of their density and viscosity prediction accuracy of n-hexadecane using equilibrium molecular dynamics (EMD) simulations at ambient and HTHP conditions. Whilst united-atom force-fields accurately reproduce experimental density, the viscosity is significantly under-predicted compared to all-atom force-fields and experiments. Moreover, some all-atom force-fields yield elevated melting points, leading to significant overestimation of both the density and viscosity. In the second section, the most accurate united-atom and all-atom force-field are compared in confined NEMD simulations which probe the structure and friction of stearic acid adsorbed on iron oxide and separated by a thin layer of n-hexadecane. The united-atom force-field provides an accurate representation of the structure of the confined stearic acid film; however, friction coefficients are consistently under-predicted and the friction-coverage and friction-velocity behavior deviates from that observed using all-atom force-fields and experimentally. This has important implications regarding force-field selection for NEMD simulations of systems containing long-chain, linear molecules; specifically, it is recommended that accurate all-atom potentials, such as L-OPLS-AA, are employed. PMID:28773773

A Comparison of Classical Force-Fields for Molecular Dynamics Simulations of Lubricants.

PubMed

Ewen, James P; Gattinoni, Chiara; Thakkar, Foram M; Morgan, Neal; Spikes, Hugh A; Dini, Daniele

2016-08-02

For the successful development and application of lubricants, a full understanding of their complex nanoscale behavior under a wide range of external conditions is required, but this is difficult to obtain experimentally. Nonequilibrium molecular dynamics (NEMD) simulations can be used to yield unique insights into the atomic-scale structure and friction of lubricants and additives; however, the accuracy of the results depend on the chosen force-field. In this study, we demonstrate that the use of an accurate, all-atom force-field is critical in order to; (i) accurately predict important properties of long-chain, linear molecules; and (ii) reproduce experimental friction behavior of multi-component tribological systems. In particular, we focus on n -hexadecane, an important model lubricant with a wide range of industrial applications. Moreover, simulating conditions common in tribological systems, i.e., high temperatures and pressures (HTHP), allows the limits of the selected force-fields to be tested. In the first section, a large number of united-atom and all-atom force-fields are benchmarked in terms of their density and viscosity prediction accuracy of n -hexadecane using equilibrium molecular dynamics (EMD) simulations at ambient and HTHP conditions. Whilst united-atom force-fields accurately reproduce experimental density, the viscosity is significantly under-predicted compared to all-atom force-fields and experiments. Moreover, some all-atom force-fields yield elevated melting points, leading to significant overestimation of both the density and viscosity. In the second section, the most accurate united-atom and all-atom force-field are compared in confined NEMD simulations which probe the structure and friction of stearic acid adsorbed on iron oxide and separated by a thin layer of n -hexadecane. The united-atom force-field provides an accurate representation of the structure of the confined stearic acid film; however, friction coefficients are consistently under-predicted and the friction-coverage and friction-velocity behavior deviates from that observed using all-atom force-fields and experimentally. This has important implications regarding force-field selection for NEMD simulations of systems containing long-chain, linear molecules; specifically, it is recommended that accurate all-atom potentials, such as L-OPLS-AA, are employed.

Mechanical characterization of 'uncoated' and 'Ta2O5-single-layer-coated' SiO2 substrates: results from GeNS suspension, and the CoaCh project

NASA Astrophysics Data System (ADS)

Cesarini, E.; Prato, M.; Lorenzini, M.; Cagnoli, G.; Campagna, E.; Canepa, M.; Chincarini, A.; Gemme, G.; Losurdo, G.; Martelli, F.; Piergiovanni, F.; Vetrano, F.

2010-04-01

Thermal noise of the mirrors limits the sensitivity of interferometric gravitational-wave detectors in the frequency range between 50 and 300 Hz. According to the fluctuation-dissipation theorem, the thermal noise amplitude is proportional to the mechanical loss of the mirrors. Fused silica substrates loss angle widely ranges from 10-9 to 10-6, while for the coating it is around 10-4. Loss angle measurements in ultra low mechanical loss materials are normally affected by a large systematic error due to the excess losses introduced by the suspension system used to hold the samples. An innovative measurement system Gentle Nodal Suspension, where the disk-shaped sample is suspended in equilibrium on the top of a sphere, touching one of the nodal points of vibration, has been developed in INFN Florence Virgo laboratory. The advantages of this system are as follows: (i) the good reproducibility of loss angle measurements; (ii) one surface only (in any case uncoated) of the sample is touched; (iii) the contact surface is minimized because of the absence of applied forces. This suspension has been used to characterize annealing and coating deposition effects on the mechanical quality factor Q. An interesting comparison/analysis of these effects on mechanical, optical, chemical and surface properties using spectroscopic ellipsometry, x-ray photoelectron spectroscopy and atomic force microscopy has been carried out.

Fluorinion transfer in silver-assisted chemical etching for silicon nanowires arrays

NASA Astrophysics Data System (ADS)

Feng, Tianyu; Xu, Youlong; Zhang, Zhengwei; Mao, Shengchun

2015-08-01

Uniform silicon nanowires arrays (SiNWAs) were fabricated on unpolished rough silicon wafers through KOH pretreatment followed by silver-assisted chemical etching (SACE). Density functional theory (DFT) calculations were used to investigate the function of silver (Ag) at atomic scale in the etching process. Among three adsorption sites of Ag atom on Si(1 0 0) surface, Ag(T4) above the fourth-layer surface Si atoms could transfer fluorinion (F-) to adjacent Si successfully due to its stronger electrostatic attraction force between Ag(T4) and F-, smaller azimuth angle of Fsbnd Ag(T4)sbnd Si, shorter bond length of Fsbnd Si compared with Fsbnd Ag. As F- was transferred to adjacent Si by Ag(T4) one by one, the Si got away from the wafer in the form of SiF4 when it bonded with enough F- while Ag(T4) was still attached onto the Si wafer ready for next transfer. Cyclic voltammetry tests confirmed that Ag can improve the etching rate by transferring F- to Si.

Iridium-coated micropore x-ray optics using dry etching of a silicon wafer and atomic layer deposition.

PubMed

Ogawa, Tomohiro; Ezoe, Yuichiro; Moriyama, Teppei; Mitsuishi, Ikuyuki; Kakiuchi, Takuya; Ohashi, Takaya; Mitsuda, Kazuhisa; Putkonen, Matti

2013-08-20

To enhance x-ray reflectivity of silicon micropore optics using dry etching of silicon (111) wafers, iridium coating is tested by use of atomic layer deposition. An iridium layer is successfully formed on sidewalls of tiny micropores with a pore width of 20 μm and depth of 300 μm. The film thickness is ∼20  nm. An enhanced x-ray reflectivity compared to that of silicon is confirmed at Ti K_α 4.51 keV, for what we believe to be the first time, with this type of optics. Some discrepancies from a theoretical reflectivity curve of iridium-coated silicon are noticed at small incident angles <1.3°. When a geometrical shadowing effect due to occultation by a ridge existing on the sidewalls is taken into account, the observed reflectivity becomes well represented by the modified theoretical curve. An estimated surface micro roughness of ∼1  nm rms is consistent with atomic force microscope measurements of the sidewalls.

Atomizing nozzle and method

DOEpatents

Ting, Jason; Anderson, Iver E.; Terpstra, Robert L.

2000-03-16

A high pressure close-coupled gas atomizing nozzle includes multiple discrete gas jet discharge orifices having aerodynamically designed convergent-divergent geometry with an first converging section communicated to a gas supply manifold and to a diverging section by a constricted throat section to increase atomizing gas velocity. The gas jet orifices are oriented at gas jet apex angle selected relative to the melt supply tip apex angle to establish a melt aspiration condition at the melt supply tip.

Wettability of eutectic NaLiCO3 salt on magnesium oxide substrates at 778 K

NASA Astrophysics Data System (ADS)

Li, Chuan; Li, Qi; Cao, Hui; Leng, Guanghui; Li, Yongliang; Wang, Li; Zheng, Lifang; Ding, Yulong

2018-06-01

We investigated the wetting behavior of a eutectic carbonate salt of NaLiCO3 on MgO substrates at an elevated temperature of 778 K by measuring contact angle with a sessile drop method. Both sintered and non-sintered MgO were prepared and used as the substrates. The sintered substrates were obtained by sintering compacted MgO powders at 500-1300 °C. For comparison purposes, a single crystal MgO substrate was also used in the work. The different sintering temperatures provided MgO substrates with different structures, allowing their effects on salt penetration and hence wettability and surface energy to be investigated. A scanning electron microscope equipped with energy dispersive spectrometry and an atomic force microscope were used to observe the morphology and structures of the MgO substrates as well as the salt penetration. The results showed a good wettability of the carbonate salt on both the sintered and non-sintered MgO substrates and the wettability depended strongly on the structure of the substrates. The non-sintered MgO substrate has a loose surface particle packing with large pores and crevices, leading to significant salt infiltration, and the corresponding contact angle was measured to be ∼25°. The contact angle of the salt on the sintered MgO substrates increased with an increase in the sintering temperature of the MgO substrate, and the contact angle of the salt on the single crystal substrate was the highest at ∼40°. The effect of the sintering temperature for making the MgO substrate could be linked to the surface energy, and the linkage is validated by the AFM measurements of the adhesion forces of the MgO substrates.

pH-Dependent Interactions in Dimers Govern the Mechanics and Structure of von Willebrand Factor.

PubMed

Müller, Jochen P; Löf, Achim; Mielke, Salomé; Obser, Tobias; Bruetzel, Linda K; Vanderlinden, Willem; Lipfert, Jan; Schneppenheim, Reinhard; Benoit, Martin

2016-07-26

Von Willebrand factor (VWF) is a multimeric plasma glycoprotein that is activated for hemostasis by increased hydrodynamic forces at sites of vascular injury. Here, we present data from atomic force microscopy-based single-molecule force measurements, atomic force microscopy imaging, and small-angle x-ray scattering to show that the structure and mechanics of VWF are governed by multiple pH-dependent interactions with opposite trends within dimeric subunits. In particular, the recently discovered strong intermonomer interaction, which induces a firmly closed conformation of dimers and crucially involves the D4 domain, was observed with highest frequency at pH 7.4, but was essentially absent at pH values below 6.8. However, below pH 6.8, the ratio of compact dimers increased with decreasing pH, in line with a previous transmission electron microscopy study. These findings indicated that the compactness of dimers at pH values below 6.8 is promoted by other interactions that possess low mechanical resistance compared with the strong intermonomer interaction. By investigating deletion constructs, we found that compactness under acidic conditions is primarily mediated by the D4 domain, i.e., remarkably by the same domain that also mediates the strong intermonomer interaction. As our data suggest that VWF has the highest mechanical resistance at physiological pH, local deviations from physiological pH (e.g., at sites of vascular injury) may represent a means to enhance VWF's hemostatic activity where needed. Copyright © 2016 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Basic N-terminus of yeast Nhp6A regulates the mechanism of its DNA flexibility enhancement.

PubMed

Zhang, Jingyun; McCauley, Micah J; Maher, L James; Williams, Mark C; Israeloff, Nathan E

2012-02-10

HMGB (high-mobility group box) proteins are members of a class of small proteins that are ubiquitous in eukaryotic cells and nonspecifically bind to DNA, inducing large-angle DNA bends, enhancing the flexibility of DNA, and likely facilitating numerous important biological interactions. To determine the nature of this behavior for different HMGB proteins, we used atomic force microscopy to quantitatively characterize the bend angle distributions of DNA complexes with human HMGB2(Box A), yeast Nhp6A, and two chimeric mutants of these proteins. While all of the HMGB proteins bend DNA to preferred angles, Nhp6A promoted the formation of higher-order oligomer structures and induced a significantly broader distribution of angles, suggesting that the mechanism of Nhp6A is like a flexible hinge more than that of HMGB2(Box A). To determine the structural origins of this behavior, we used portions of the cationic N-terminus of Nhp6A to replace corresponding HMGB2(Box A) sequences. We found that the oligomerization and broader angle distribution correlated directly with the length of the N-terminus incorporated into the HMGB2(Box A) construct. Therefore, the basic N-terminus of Nhp6A is responsible for its ability to act as a flexible hinge and to form high-order structures. Copyright © 2011 Elsevier Ltd. All rights reserved.

Subatomic Features on the Silicon (111)-(7x7) Surface Observed by Atomic Force Microscopy.

PubMed

Giessibl; Hembacher; Bielefeldt; Mannhart

2000-07-21

The atomic force microscope images surfaces by sensing the forces between a sharp tip and a sample. If the tip-sample interaction is dominated by short-range forces due to the formation of covalent bonds, the image of an individual atom should reflect the angular symmetry of the interaction. Here, we report on a distinct substructure in the images of individual adatoms on silicon (111)-(7x7), two crescents with a spherical envelope. The crescents are interpreted as images of two atomic orbitals of the front atom of the tip. Key for the observation of these subatomic features is a force-detection scheme with superior noise performance and enhanced sensitivity to short-range forces.

Poly(styrene-co-butadiene) random copolymer thin films and nanostructures on a mica surface: morphology and contact angles of nanodroplets.

PubMed

McClements, Jake; Buffone, Cosimo; Shaver, Michael P; Sefiane, Khellil; Koutsos, Vasileios

2017-09-20

The self-assembly of poly(styrene-co-butadiene) random copolymers on mica surfaces was studied by varying solution concentrations and polymer molecular weights. Toluene solutions of the poly(styrene-co-butadiene) samples were spin coated onto a mica surface and the resulting polymer morphology was investigated by atomic force microscopy. At higher concentrations, thin films formed with varying thicknesses; some dewetting was observed which depended on the molecular weight. Total dewetting did not occur despite the polymer's low glass transition temperature. Instead, partial dewetting was observed suggesting that the polymer was in a metastable equilibrium state. At lower concentrations, spherical cap shaped nanodroplets formed with varying sizes from single polymer chains to aggregates containing millions of chains. As the molecular weight was increased, fewer aggregates were observed on the surface, albeit with larger sizes resulting from increased solution viscosities and more chain entanglements at higher molecular weights. The contact angles of the nanodroplets were shown to be size dependent. A minimum contact angle occurs for droplets with radii of 100-250 nm at each molecular weight. Droplets smaller than 100 nm showed a sharp increase in contact angle; attributed to an increase in the elastic modulus of the droplets, in addition, to a positive line tension value. Droplets larger than 250 nm also showed an increased contact angle due to surface heterogeneities which cannot be avoided for larger droplets. This increase in contact angle plateaus as the droplet size reaches the macroscopic scale.

The influence of muscle pennation angle and cross-sectional area on contact forces in the ankle joint

PubMed Central

Sopher, Ran S; Amis, Andrew A; Davies, D Ceri; Jeffers, Jonathan RT

2016-01-01

Data about a muscle’s fibre pennation angle and physiological cross-sectional area are used in musculoskeletal modelling to estimate muscle forces, which are used to calculate joint contact forces. For the leg, muscle architecture data are derived from studies that measured pennation angle at the muscle surface, but not deep within it. Musculoskeletal models developed to estimate joint contact loads have usually been based on the mean values of pennation angle and physiological cross-sectional area. Therefore, the first aim of this study was to investigate differences between superficial and deep pennation angles within each muscle acting over the ankle and predict how differences may influence muscle forces calculated in musculoskeletal modelling. The second aim was to investigate how inter-subject variability in physiological cross-sectional area and pennation angle affects calculated ankle contact forces. Eight cadaveric legs were dissected to excise the muscles acting over the ankle. The mean surface and deep pennation angles, fibre length and physiological cross-sectional area were measured. Cluster analysis was applied to group the muscles according to their architectural characteristics. A previously validated OpenSim model was used to estimate ankle muscle forces and contact loads using architecture data from all eight limbs. The mean surface pennation angle for soleus was significantly greater (54%) than the mean deep pennation angle. Cluster analysis revealed three groups of muscles with similar architecture and function: deep plantarflexors and peroneals, superficial plantarflexors and dorsiflexors. Peak ankle contact force was predicted to occur before toe-off, with magnitude greater than five times bodyweight. Inter-specimen variability in contact force was smallest at peak force. These findings will help improve the development of experimental and computational musculoskeletal models by providing data to estimate force based on both surface and deep pennation angles. Inter-subject variability in muscle architecture affected ankle muscle and contact loads only slightly. The link between muscle architecture and function contributes to the understanding of the relationship between muscle structure and function. PMID:29805194

Structures and anti-inflammatory properties of 4-halogenated -mofebutazones

NASA Astrophysics Data System (ADS)

Reichelt, Hendrik; Paradies, Henrich H.

2018-02-01

The crystal structures of the 4-halogenated (hal: F, Cl, Br)-4-butyl-1-phenyl-1,3-pyrolidine-dione (mofebutazone) are determined, and compared with their solution structures. The racemic 4-halogenated mofebutazone approximants crystallize in a monoclinic space group with four molecules in the unit cell. The 4-hal-mofebutazone molecules reveal strong hydrogen bonding between the hydrogen atom located at the N-2 nitrogen atom and a carbonyl oxygen atom of an adjacent 4-hal-mofebutazone molecule. The hydrogen bond angle for 4-Br-mifebutazone N (2)sbnd H (1)⋯O (1) is 173(3) °, so that the hydrogen bond is essentially linear indicating an infinite chain hydrogen bond network. The 3d and 2d structures are stabilized by π-π and σ-π interactions, short intermolecular distances, and apolar forces between adjacently stacked phenyl rings. Small-angle-X-ray scattering (SAXS) experiments and osmometric measurements reveal the presence of dimers for the 4-hal-mofebutazone molecules. Molecular simulations indicate similar solution structure factors for the 4-hal-mofebutazones solutions, S(Q), and in the solid state. There is a strong indication that the [1,1,0], [1,0,0], and [1,0,0] periodicities of the 4-Brsbnd , 4-Clsbnd and 4-F-mofebutazone in the crystalline solid state were also present in the solution phase. The biochemical and cellular activities of the different 4-hal-mofebutazones were monitored by the magnitude of their inhibition of the PGE2 biosynthesis through the cyclo-oxygenase (COX-1) in macrophages, and on the inhibition of LTD4 (5-lipoxygenase) in polymorphonuclear leukocytes.

X-ray mirror development and testing for the ATHENA mission

NASA Astrophysics Data System (ADS)

Della Monica Ferreira, Desiree; Jakobsen, Anders C.; Massahi, Sonny; Christensen, Finn E.; Shortt, Brian; Garnæs, Jørgen; Torras-Rosell, Antoni; Krumrey, Michael; Cibik, Levent; Marggraf, Stefanie

2016-07-01

This study reports development and testing of coatings on silicon pore optics (SPO) substrates including pre and post coating characterisation of the x-ray mirrors using Atomic Force Microscopy (AFM) and X-ray reflectometry (XRR) performed at the 8 keV X-ray facility at DTU Space and with synchrotron radiation in the laboratory of PTB at BESSY II. We report our findings on surface roughness and coating reflectivity of Ir/B4C coatings considering the grazing incidence angles and energies of ATHENA and long term stability of Ir/B4C, Pt/B4C, W/Si and W/B4C coatings.

Oxygen plasma ashing effects on aluminum and titanium space protective coatings

NASA Technical Reports Server (NTRS)

Synowicki, R.; Kubik, R. D.; Hale, J. S.; Peterkin, Jane; Nafis, S.; Woollam, John A.; Zaat, S.

1991-01-01

Using variable angle spectroscopic ellipsometry and atomic force microscopy (AFM), the surface roughness and oxidation of aluminum and titanium thin films have been studied as a function of substrate deposition temperature and oxygen plasma exposure. Increasing substrate deposition temperatures affect film microstructure by greatly increasing grain size. Short exposures to an oxygen plasma environment produce sharp spikes rising rapidly above the surface as seen by AFM. Ellipsometric measurements were made over a wide range of plasma exposure times, and results at longer exposure times suggest that the surface is greater than 30% void. This is qualitatively verified by the AFM images.

Nanostructure and Dynamics of Ionic and Non-Ionic PEO-Containing Polyureas

NASA Astrophysics Data System (ADS)

Chuayprakong, Sunanta; Runt, James

2013-03-01

A series of polyethylene oxide (PEO) - based diamines with molecular weights ranging from 250 - 6000 g/mol were polymerized in solution with 4,4'-methylene diphenyl diisocyanate (MDI). In addition, PEO soft segment diamines where modified to incorporate ionomeric species and also polymerized with MDI. The role of PEO soft segment molecular weight and the presence of ionic species on nanoscale segregation and cation conductivity were explored. The former was investigated using small-angle X-ray scattering and atomic force microscopy. Dielectric relaxation spectroscopy was used to investigate polymer and ion dynamics. Local environment and hydrogen bonding were identified by using FTIR spectroscopy.

Synthesis of nanocrystalline ZnO thin films by electron beam evaporation

NASA Astrophysics Data System (ADS)

Kondkar, V.; Rukade, D.; Bhattacharyya, V.

2018-05-01

Nanocrystalline ZnO thin films have potential for applications in variety of optoelectronic devices. In the present study, nanocrystalline thin films of ZnO are grown on fused silica substrate using electron beam (e-beam) evaporation technique. Phase identification is carried out using Glancing angle X-ray diffraction (GAXRD) and Raman spectroscopy. Ultraviolet-Visible (UV-Vis) spectroscopic analysis is carried out to calculate energy band gap of the ZnO film. Surface morphology of the film is investigated using atomic force microscopy (AFM) and field emission scanning electron microscopy (FESEM). Highly quality nanocrystalline thin films of hexagonal wurtzite ZnO are synthesized using e-beam evaporation technique.

Dielectrophoretic immobilization of proteins: Quantification by atomic force microscopy.

PubMed

Laux, Eva-Maria; Knigge, Xenia; Bier, Frank F; Wenger, Christian; Hölzel, Ralph

2015-09-01

The combination of alternating electric fields with nanometer-sized electrodes allows the permanent immobilization of proteins by dielectrophoretic force. Here, atomic force microscopy is introduced as a quantification method, and results are compared with fluorescence microscopy. Experimental parameters, for example the applied voltage and duration of field application, are varied systematically, and the influence on the amount of immobilized proteins is investigated. A linear correlation to the duration of field application was found by atomic force microscopy, and both microscopical methods yield a square dependence of the amount of immobilized proteins on the applied voltage. While fluorescence microscopy allows real-time imaging, atomic force microscopy reveals immobilized proteins obscured in fluorescence images due to low S/N. Furthermore, the higher spatial resolution of the atomic force microscope enables the visualization of the protein distribution on single nanoelectrodes. The electric field distribution is calculated and compared to experimental results with very good agreement to atomic force microscopy measurements. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Development of accurate potentials to explore the structure of water on 2D materials

NASA Astrophysics Data System (ADS)

Bejagam, Karteek; Singh, Samrendra; Deshmukh, Sanket; Deshmkuh Group Team; Samrendra Group Collaboration

Water play an important role in many biological and non-biological process. Thus structure of water at various interfaces and under confinement has always been the topic of immense interest. 2-D materials have shown great potential in surface coating applications and nanofluidic devices. However, the exact atomic level understanding of the wettability of single layer of these 2-D materials is still lacking mainly due to lack of experimental techniques and computational methodologies including accurate force-field potentials and algorithms to measure the contact angle of water. In the present study, we have developed a new algorithm to measure the accurate contact angle between water and 2-D materials. The algorithm is based on fitting the best sphere to the shape of the droplet. This novel spherical fitting method accounts for every individual molecule of the droplet, rather than those at the surface only. We employ this method of contact angle measurements to develop the accurate non-bonded potentials between water and 2-D materials including graphene and boron nitride (BN) to reproduce the experimentally observed contact angle of water on these 2-D materials. Different water models such as SPC, SPC/Fw, and TIP3P were used to study the structure of water at the interfaces.

Twisted MoSe 2 bilayers with variable local stacking and interlayer coupling revealed by low-frequency Raman spectroscopy

DOE PAGES

Puretzky, Alexander A.; Liang, Liangbo; Li, Xufan; ...

2016-01-14

Unique twisted bilayers of MoSe 2 with multiple stacking orientations and interlayer couplings in the narrow range of twist angles, 60 ± 3°, are revealed by low-frequency Raman spectroscopy and theoretical analysis. The slight deviation from 60 allows the concomitant presence of patches featuring all three high-symmetry stacking configurations (2H or AA', AB', A'B) in one unique bilayer system. In this case, the periodic arrangement of the patches and their size strongly depend on the twist angle. Ab initio modeling predicts significant changes in frequencies and intensities of low-frequency modes versus stacking and twist angle. Experimentally, the variable stacking andmore » coupling across the interface is revealed by the appearance of two breathing modes corresponding to the mixture of the high-symmetry stacking configurations and unaligned regions of monolayers. Only one breathing mode is observed outside the narrow range of twist angles. This indicates a stacking transition to unaligned monolayers with mismatched atom registry without the in-plane restoring force required to generate a shear mode. As a result, the variable interlayer coupling and spacing in transition metal dichalcogenide bilayers revealed in this study may provide a new platform for optoelectronic applications of these materials.« less

Twisted MoSe 2 bilayers with variable local stacking and interlayer coupling revealed by low-frequency Raman spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Puretzky, Alexander A.; Liang, Liangbo; Li, Xufan

Unique twisted bilayers of MoSe 2 with multiple stacking orientations and interlayer couplings in the narrow range of twist angles, 60 ± 3°, are revealed by low-frequency Raman spectroscopy and theoretical analysis. The slight deviation from 60 allows the concomitant presence of patches featuring all three high-symmetry stacking configurations (2H or AA', AB', A'B) in one unique bilayer system. In this case, the periodic arrangement of the patches and their size strongly depend on the twist angle. Ab initio modeling predicts significant changes in frequencies and intensities of low-frequency modes versus stacking and twist angle. Experimentally, the variable stacking andmore » coupling across the interface is revealed by the appearance of two breathing modes corresponding to the mixture of the high-symmetry stacking configurations and unaligned regions of monolayers. Only one breathing mode is observed outside the narrow range of twist angles. This indicates a stacking transition to unaligned monolayers with mismatched atom registry without the in-plane restoring force required to generate a shear mode. As a result, the variable interlayer coupling and spacing in transition metal dichalcogenide bilayers revealed in this study may provide a new platform for optoelectronic applications of these materials.« less

Modulating RNA Alignment Using Directional Dynamic Kinks: Application in Determining an Atomic-Resolution Ensemble for a Hairpin using NMR Residual Dipolar Couplings.

PubMed

Salmon, Loïc; Giambaşu, George M; Nikolova, Evgenia N; Petzold, Katja; Bhattacharya, Akash; Case, David A; Al-Hashimi, Hashim M

2015-10-14

Approaches that combine experimental data and computational molecular dynamics (MD) to determine atomic resolution ensembles of biomolecules require the measurement of abundant experimental data. NMR residual dipolar couplings (RDCs) carry rich dynamics information, however, difficulties in modulating overall alignment of nucleic acids have limited the ability to fully extract this information. We present a strategy for modulating RNA alignment that is based on introducing variable dynamic kinks in terminal helices. With this strategy, we measured seven sets of RDCs in a cUUCGg apical loop and used this rich data set to test the accuracy of an 0.8 μs MD simulation computed using the Amber ff10 force field as well as to determine an atomic resolution ensemble. The MD-generated ensemble quantitatively reproduces the measured RDCs, but selection of a sub-ensemble was required to satisfy the RDCs within error. The largest discrepancies between the RDC-selected and MD-generated ensembles are observed for the most flexible loop residues and backbone angles connecting the loop to the helix, with the RDC-selected ensemble resulting in more uniform dynamics. Comparison of the RDC-selected ensemble with NMR spin relaxation data suggests that the dynamics occurs on the ps-ns time scales as verified by measurements of R(1ρ) relaxation-dispersion data. The RDC-satisfying ensemble samples many conformations adopted by the hairpin in crystal structures indicating that intrinsic plasticity may play important roles in conformational adaptation. The approach presented here can be applied to test nucleic acid force fields and to characterize dynamics in diverse RNA motifs at atomic resolution.

Building alternate protein structures using the elastic network model.

PubMed

Yang, Qingyi; Sharp, Kim A

2009-02-15

We describe a method for efficiently generating ensembles of alternate, all-atom protein structures that (a) differ significantly from the starting structure, (b) have good stereochemistry (bonded geometry), and (c) have good steric properties (absence of atomic overlap). The method uses reconstruction from a series of backbone framework structures that are obtained from a modified elastic network model (ENM) by perturbation along low-frequency normal modes. To ensure good quality backbone frameworks, the single force parameter ENM is modified by introducing two more force parameters to characterize the interaction between the consecutive carbon alphas and those within the same secondary structure domain. The relative stiffness of the three parameters is parameterized to reproduce B-factors, while maintaining good bonded geometry. After parameterization, violations of experimental Calpha-Calpha distances and Calpha-Calpha-Calpha pseudo angles along the backbone are reduced to less than 1%. Simultaneously, the average B-factor correlation coefficient improves to R = 0.77. Two applications illustrate the potential of the approach. (1) 102,051 protein backbones spanning a conformational space of 15 A root mean square deviation were generated from 148 nonredundant proteins in the PDB database, and all-atom models with minimal bonded and nonbonded violations were produced from this ensemble of backbone structures using the SCWRL side chain building program. (2) Improved backbone templates for homology modeling. Fifteen query sequences were each modeled on two targets. For each of the 30 target frameworks, dozens of improved templates could be produced In all cases, improved full atom homology models resulted, of which 50% could be identified blind using the D-Fire statistical potential. (c) 2008 Wiley-Liss, Inc.

Fast Computation of High Energy Elastic Collision Scattering Angle for Electric Propulsion Plume Simulation (Conference Paper with Briefing Charts)

DTIC Science & Technology

2016-07-10

Elastic Collision Scattering Angle for Electric Propulsion Plume Simulation 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6...atom needs to be sampled; however, it is confirmed that initial target atom velocity does not play significant role in typical electric propulsion ...by ANSI Std. 239.18 Fast Computation of High Energy Elastic Collision Scattering Angle for Electric Propulsion Plume Simulation∗ Samuel J. Araki1

Enhancement of the Laser Transmission Weldability between Polyethylene and Polyoxymethylene by Plasma Surface Treatment

PubMed Central

Tan, Wensheng; Wang, Xiao

2017-01-01

Due to their large compatibility difference, polyethylene (PE) and polyoxymethylene (POM) cannot be welded together by laser transmission welding. In this study, PE and POM are pretreated using plasma that significantly enhances their laser transmission welding strength. To understand the mechanism underlying the laser welding strength enhancement, surface modification is analyzed using contact angle measurements, atomic force microscopy (AFM), optical microscopy, and X-ray photoelectron spectroscopy (XPS). Characterization results show that the plasma surface treatment improves the surface free energy, significantly enhancing the wettability of the materials. The increase in surface roughness and the generation of homogeneous bubbles contribute to the formation of mechanical micro-interlocking. The oxygen-containing groups introduced by the oxygen plasma treatment improve the compatibility of PE and POM, and facilitate the diffusion and entanglement of molecular chains and the formation of van der Waals force. PMID:29278367

Enhancement of the Laser Transmission Weldability between Polyethylene and Polyoxymethylene by Plasma Surface Treatment.

PubMed

Liu, Huixia; Jiang, Yingjie; Tan, Wensheng; Wang, Xiao

2017-12-26

Due to their large compatibility difference, polyethylene (PE) and polyoxymethylene (POM) cannot be welded together by laser transmission welding. In this study, PE and POM are pretreated using plasma that significantly enhances their laser transmission welding strength. To understand the mechanism underlying the laser welding strength enhancement, surface modification is analyzed using contact angle measurements, atomic force microscopy (AFM), optical microscopy, and X-ray photoelectron spectroscopy (XPS). Characterization results show that the plasma surface treatment improves the surface free energy, significantly enhancing the wettability of the materials. The increase in surface roughness and the generation of homogeneous bubbles contribute to the formation of mechanical micro-interlocking. The oxygen-containing groups introduced by the oxygen plasma treatment improve the compatibility of PE and POM, and facilitate the diffusion and entanglement of molecular chains and the formation of van der Waals force.

Effect of natural ageing on surface of silver loaded TPE and its influence in antimicrobial efficacy

NASA Astrophysics Data System (ADS)

Tomacheski, Daiane; Pittol, Michele; Simões, Douglas Naue; Ribeiro, Vanda Ferreira; Santana, Ruth Marlene Campomanes

2017-05-01

The aim of this study is to characterize the modifications in silver loaded TPE surfaces exposed to weathering and their relation to susceptibility to microbial attack. Silver loaded TPE materials were exposed to natural ageing for nine months and modifications in antimicrobial properties and surface characteristics were evaluated. Chemical changes were investigated by using the infrared spectra. The average surface roughness and topography were determined by atomic force microscopy. Contact angle was measured to verify wettability conditions and surface free energy (SFE). After nine months of exposure, a decrease in the antimicrobial properties of loaded TPE compounds was observed. A reduction in surface roughness and improvement in wettability and high values of polar component of SFE were verified. The best antibacterial action was noticed in the sample with high Lewis acid force, lower roughness and lower carbonyl index.

Finite element modeling of trolling-mode AFM.

PubMed

Sajjadi, Mohammadreza; Pishkenari, Hossein Nejat; Vossoughi, Gholamreza

2018-06-01

Trolling mode atomic force microscopy (TR-AFM) has overcome many imaging problems in liquid environments by considerably reducing the liquid-resonator interaction forces. The finite element model of the TR-AFM resonator considering the effects of fluid and nanoneedle flexibility is presented in this research, for the first time. The model is verified by ABAQUS software. The effect of installation angle of the microbeam relative to the horizon and the effect of fluid on the system behavior are investigated. Using the finite element model, frequency response curve of the system is obtained and validated around the frequency of the operating mode by the available experimental results, in air and liquid. The changes in the natural frequencies in the presence of liquid are studied. The effects of tip-sample interaction on the excitation of higher order modes of the system are also investigated in air and liquid environments. Copyright © 2018 Elsevier B.V. All rights reserved.

The generation of tire cornering forces in aircraft with a free-swiveling nose gear

NASA Technical Reports Server (NTRS)

Daugherty, R. H.; Stubbs, S. M.

1985-01-01

An experimental investigation was conducted to study the effect of various parameters on the cornering forces produced by a rolling aircraft tire installed on a tilted, free-swiveling nose gear. The parameters studied included tilt angle, trial, tire inflation pressure, rake angle, vertical load, and whether or not a twin tire configuration corotates. These parameters were evaluated by measuring the cornering force produced by an aircraft tire installed on the nose gear of a modified vehicle as it was towed slowly. Cornering force coefficient increased with increasing tilt angle. Increasing trial or rake angle decreased the magnitude of the cornering force coefficient. Tire inflation pressure had no effect on the cornering force coefficient. Increasing vertical load decreased the cornering force coefficient. When the tires of a twin tire system rotated independently, the cornering force coefficients were the same as those for the single-tire configuration. When the twin tire system was made to corotate, however, the cornering force coefficients increased significantly.

A study of the cornering forces generated by aircraft tires on a tilted, free-swiveling nose gear

NASA Technical Reports Server (NTRS)

Daugherty, R. H.; Stubbs, S. M.

1985-01-01

An experimental investigation was conducted to study the effect of various parameters on the cornering forces produced by a rolling aircraft tire installed on a tilted, free-swiveling nose gear. The parameters studied included tilt angle, trial, tire inflation pressure, rake angle, vertical load, and whether or not a twin tire configuration corotates. These parameters were evaluated by measuring the cornering force produced by an aircraft tire installed on the nose gear of a modified vehicle as it was towed slowly. Cornering force coefficient increased with increasing tilt angle. Increasing trial or rake angle decreased the magnitude of the cornering force coefficient. Tire inflation pressure had no effect on the cornering force coefficient. Increasing vertical load decreased the cornering force coefficient. When the tires of a twin tire system rotated independently, the cornering force coefficients were the same as those for the single-tire configuration. When the twin tire system was made to corotate, however, the cornering force coefficients increased significantly.

Thermal Casimir-Polder forces on a V-type three-level atom

NASA Astrophysics Data System (ADS)

Xu, Chen-Ran; Xu, Jing-Ping; Al-amri, M.; Zhu, Cheng-Jie; Xie, Shuang-Yuan; Yang, Ya-Ping

2017-09-01

We study the thermal Casimir-Polder (CP) forces on a V-type three-level atom. The competition between the thermal effect and the quantum interference of the two transition dipoles on the force is investigated. To shed light onto the role of the quantum interference, we analyze two kinds of initial states of the atom, i.e., the superradiant state and the subradiant state. Considering the atom being in the thermal reservoir, the resonant CP force arising from the real photon emission dominates in the evolution of the CP force. Under the zero-temperature condition, the quantum interference can effectively modify the amplitude and the evolution of the force, leading to a long-time force or even the cancellation of the force. Our results reveal that in the finite-temperature case, the thermal photons can enhance the amplitude of all force elements, but have no influence on the net resonant CP force in the steady state, which means that the second law of thermodynamics still works. For the ideal degenerate V-type atom with parallel dipoles under the initial subradiant state, the robust destructive quantum interference overrides the thermal fluctuations, leading to the trapping of the atom in the subradiant state and the disappearance of the CP force. However, in terms of a realistic Zeeman atom, the thermal photons play a significant role during the evolution of the CP force. The thermal fluctuations can enhance the amplitude of the initial CP force by increasing the temperature, and weaken the influence of the quantum interference on the evolution of the CP force from the initial superradiant (subradiant) state to the steady state.

Automation of the CHARMM General Force Field (CGenFF) I: bond perception and atom typing

PubMed Central

Vanommeslaeghe, K.; MacKerell, A. D.

2012-01-01

Molecular mechanics force fields are widely used in computer-aided drug design for the study of drug-like molecules alone or interacting with biological systems. In simulations involving biological macromolecules, the biological part is typically represented by a specialized biomolecular force field, while the drug is represented by a matching general (organic) force field. In order to apply these general force fields to an arbitrary drug-like molecule, functionality for assignment of atom types, parameters and charges is required. In the present article, which is part I of a series of two, we present the algorithms for bond perception and atom typing for the CHARMM General Force Field (CGenFF). The CGenFF atom typer first associates attributes to the atoms and bonds in a molecule, such as valence, bond order, and ring membership among others. Of note are a number of features that are specifically required for CGenFF. This information is then used by the atom typing routine to assign CGenFF atom types based on a programmable decision tree. This allows for straightforward implementation of CGenFF’s complicated atom typing rules and for equally straightforward updating of the atom typing scheme as the force field grows. The presented atom typer was validated by assigning correct atom types on 477 model compounds including in the training set as well as 126 test-set molecules that were constructed to specifically verify its different components. The program may be utilized via an online implementation at https://www.paramchem.org/. PMID:23146088

Automation of the CHARMM General Force Field (CGenFF) I: bond perception and atom typing.

PubMed

Vanommeslaeghe, K; MacKerell, A D

2012-12-21

Molecular mechanics force fields are widely used in computer-aided drug design for the study of drug-like molecules alone or interacting with biological systems. In simulations involving biological macromolecules, the biological part is typically represented by a specialized biomolecular force field, while the drug is represented by a matching general (organic) force field. In order to apply these general force fields to an arbitrary drug-like molecule, functionality for assignment of atom types, parameters, and charges is required. In the present article, which is part I of a series of two, we present the algorithms for bond perception and atom typing for the CHARMM General Force Field (CGenFF). The CGenFF atom typer first associates attributes to the atoms and bonds in a molecule, such as valence, bond order, and ring membership among others. Of note are a number of features that are specifically required for CGenFF. This information is then used by the atom typing routine to assign CGenFF atom types based on a programmable decision tree. This allows for straightforward implementation of CGenFF's complicated atom typing rules and for equally straightforward updating of the atom typing scheme as the force field grows. The presented atom typer was validated by assigning correct atom types on 477 model compounds including in the training set as well as 126 test-set molecules that were constructed to specifically verify its different components. The program may be utilized via an online implementation at https://www.paramchem.org/ .

Wetting of biopolymer coatings: contact angle kinetics and image analysis investigation.

PubMed

Farris, Stefano; Introzzi, Laura; Biagioni, Paolo; Holz, Torsten; Schiraldi, Alberto; Piergiovanni, Luciano

2011-06-21

The surface wetting of five biopolymers, used as coating materials for a plastic film, was monitored over a span of 8 min by means of the optical contact angle technique. Because most of the total variation was observed to occur during the first 60 s, we decided to focus on this curtailed temporal window. Initial contact angle values (θ(0)) ranged from ∼91° for chitosan to ∼30° for pullulan. However, the water drop profile began to change immediately following drop deposition for all biocoatings, confirming that the concept of water contact angle equilibrium is not applicable to most biopolymers. First, a three-parameter decay equation [θ(t) = θ(0) exp(kt(n))] was fit to the experimental contact angle data to describe the kinetics of the contact angle change for each biocoating. Interestingly, the k constant correlated well with the contact angle evolution rate and the n exponent seemed to be somehow linked to the physicochemical phenomena underlying the overall kinetics process. Second, to achieve a reliable description of droplet evolution, the contact angle (CA) analysis was coupled with image analysis (IA) through a combined geometric/trigonometric approach. Absorption and spreading were the key factors governing the overall mechanism of surface wetting during the 60 s analysis, although the individual quantification of both phenomena demonstrated that spreading provided the largest contribution for all biopolymers, with the only exception of gelatin, which showed two quasi-equivalent and counterbalancing effects. The possible correlation between these two phenomena and the topography of the biopolymer surfaces are then discussed on the basis of atomic force microscopy analyses. © 2011 American Chemical Society

Interdependence of torque, joint angle, angular velocity and muscle action during human multi-joint leg extension.

PubMed

Hahn, Daniel; Herzog, Walter; Schwirtz, Ansgar

2014-08-01

Force and torque production of human muscles depends upon their lengths and contraction velocity. However, these factors are widely assumed to be independent of each other and the few studies that dealt with interactions of torque, angle and angular velocity are based on isolated single-joint movements. Thus, the purpose of this study was to determine force/torque-angle and force/torque-angular velocity properties for multi-joint leg extensions. Human leg extension was investigated (n = 18) on a motor-driven leg press dynamometer while measuring external reaction forces at the feet. Extensor torque in the knee joint was calculated using inverse dynamics. Isometric contractions were performed at eight joint angle configurations of the lower limb corresponding to increments of 10° at the knee from 30 to 100° of knee flexion. Concentric and eccentric contractions were performed over the same range of motion at mean angular velocities of the knee from 30 to 240° s(-1). For contractions of increasing velocity, optimum knee angle shifted from 52 ± 7 to 64 ± 4° knee flexion. Furthermore, the curvature of the concentric force/torque-angular velocity relations varied with joint angles and maximum angular velocities increased from 866 ± 79 to 1,238 ± 132° s(-1) for 90-50° knee flexion. Normalised eccentric forces/torques ranged from 0.85 ± 0.12 to 1.32 ± 0.16 of their isometric reference, only showing significant increases above isometric and an effect of angular velocity for joint angles greater than optimum knee angle. The findings reveal that force/torque production during multi-joint leg extension depends on the combined effects of angle and angular velocity. This finding should be accounted for in modelling and optimisation of human movement.

Scattering of low-energetic atoms and molecules from a boron-doped CVD diamond surface

NASA Astrophysics Data System (ADS)

Allenbach, M.; Neuland, M. B.; Riedo, A.; Wurz, P.

2018-01-01

For the detection of low energetic neutral atoms for the remote sensing of space plasmas, charge state conversion surfaces are used to ionize the neutrals for their subsequent measurement. We investigated a boron-doped Chemical Vapor Deposition (CVD) diamond sample for its suitability to serve as a conversion surface on future space missions, such as NASA's Interstellar Mapping and Acceleration Probe. For H and O atoms incident on conversion surface with energies ranging from 195 to 1000 eV and impact angles from 6° to 15° we measured the angular scattering distributions and the ionization yields. Atomic force microscope and laser ablation ionization mass spectrometry analyses were applied to further characterize the sample. Based on a figure-of-merit, which included the ionization yield and angular scatter distribution, the B-doped CVD surface was compared to other, previously characterized conversion surfaces, including e.g. an undoped CVD diamond with a metallized backside. For particle energies below 390 eV the performance of the B-doped CVD conversion surfaces is comparable to surfaces studied before. For higher energies the figure-of-merit indicates a superior performance. From our studies we conclude that the B-doped CVD diamond sample is well suited for its application on future space missions.

Effects of Mach Numbers on Side Force, Yawing Moment and Surface Pressure

NASA Astrophysics Data System (ADS)

Sohail, Muhammad Amjad; Muhammad, Zaka; Husain, Mukkarum; Younis, Muhammad Yamin

2011-09-01

In this research, CFD simulations are performed for air vehicle configuration to compute the side force effect and yawing moment coefficients variations at high angle of attack and Mach numbers. As the angle of attack is increased then lift and drag are increased for cylinder body configurations. But when roll angle is given to body then side force component is also appeared on the body which causes lateral forces on the body and yawing moment is also produced. Now due to advancement of CFD methods we are able to calculate these forces and moment even at supersonic and hypersonic speed. In this study modern CFD techniques are used to simulate the hypersonic flow to calculate the side force effects and yawing moment coefficient. Static pressure variations along the circumferential and along the length of the body are also calculated. The pressure coefficient and center of pressure may be accurately predicted and calculated. When roll angle and yaw angle is given to body then these forces becomes very high and cause the instability of the missile body with fin configurations. So it is very demanding and serious problem to accurately predict and simulate these forces for the stability of supersonic vehicles.

Force sensing by the vascular protein von Willebrand factor is tuned by a strong intermonomer interaction

PubMed Central

Müller, Jochen P.; Mielke, Salomé; Löf, Achim; Obser, Tobias; Beer, Christof; Bruetzel, Linda K.; Pippig, Diana A.; Vanderlinden, Willem; Lipfert, Jan; Schneppenheim, Reinhard; Benoit, Martin

2016-01-01

The large plasma glycoprotein von Willebrand factor (VWF) senses hydrodynamic forces in the bloodstream and responds to elevated forces with abrupt elongation, thereby increasing its adhesiveness to platelets and collagen. Remarkably, forces on VWF are elevated at sites of vascular injury, where VWF’s hemostatic potential is important to mediate platelet aggregation and to recruit platelets to the subendothelial layer. Adversely, elevated forces in stenosed vessels lead to an increased risk of VWF-mediated thrombosis. To dissect the remarkable force-sensing ability of VWF, we have performed atomic force microscopy (AFM)-based single-molecule force measurements on dimers, the smallest repeating subunits of VWF multimers. We have identified a strong intermonomer interaction that involves the D4 domain and critically depends on the presence of divalent ions, consistent with results from small-angle X-ray scattering (SAXS). Dissociation of this strong interaction occurred at forces above ∼50 pN and provided ∼80 nm of additional length to the elongation of dimers. Corroborated by the static conformation of VWF, visualized by AFM imaging, we estimate that in VWF multimers approximately one-half of the constituent dimers are firmly closed via the strong intermonomer interaction. As firmly closed dimers markedly shorten VWF’s effective length contributing to force sensing, they can be expected to tune VWF’s sensitivity to hydrodynamic flow in the blood and to thereby significantly affect VWF’s function in hemostasis and thrombosis. PMID:26787887

Attractive forces between hydrophobic solid surfaces measured by AFM on the first approach in salt solutions and in the presence of dissolved gases.

PubMed

Azadi, Mehdi; Nguyen, Anh V; Yakubov, Gleb E

2015-02-17

Interfacial gas enrichment of dissolved gases (IGE) has been shown to cover hydrophobic solid surfaces in water. The atomic force microscopy (AFM) data has recently been supported by molecular dynamics simulation. It was demonstrated that IGE is responsible for the unexpected stability and large contact angle of gaseous nanobubbles at the hydrophobic solid-water interface. Here we provide further evidence of the significant effect of IGE on an attractive force between hydrophobic solid surfaces in water. The force in the presence of dissolved gas, i.e., in aerated and nonaerated NaCl solutions (up to 4 M), was measured by the AFM colloidal probe technique. The effect of nanobubble bridging on the attractive force was minimized or eliminated by measuring forces on the first approach of the AFM probe toward the flat hydrophobic surface and by using high salt concentrations to reduce gas solubility. Our results confirm the presence of three types of forces, two of which are long-range attractive forces of capillary bridging origin as caused by either surface nanobubbles or gap-induced cavitation. The third type is a short-range attractive force observed in the absence of interfacial nanobubbles that is attributed to the IGE in the form of a dense gas layer (DGL) at hydrophobic surfaces. Such a force was found to increase with increasing gas saturation and to decrease with decreasing gas solubility.

Arbitrary Symmetric Running Gait Generation for an Underactuated Biped Model.

PubMed

Dadashzadeh, Behnam; Esmaeili, Mohammad; Macnab, Chris

2017-01-01

This paper investigates generating symmetric trajectories for an underactuated biped during the stance phase of running. We use a point mass biped (PMB) model for gait analysis that consists of a prismatic force actuator on a massless leg. The significance of this model is its ability to generate more general and versatile running gaits than the spring-loaded inverted pendulum (SLIP) model, making it more suitable as a template for real robots. The algorithm plans the necessary leg actuator force to cause the robot center of mass to undergo arbitrary trajectories in stance with any arbitrary attack angle and velocity angle. The necessary actuator forces follow from the inverse kinematics and dynamics. Then these calculated forces become the control input to the dynamic model. We compare various center-of-mass trajectories, including a circular arc and polynomials of the degrees 2, 4 and 6. The cost of transport and maximum leg force are calculated for various attack angles and velocity angles. The results show that choosing the velocity angle as small as possible is beneficial, but the angle of attack has an optimum value. We also find a new result: there exist biped running gaits with double-hump ground reaction force profiles which result in less maximum leg force than single-hump profiles.

Arbitrary Symmetric Running Gait Generation for an Underactuated Biped Model

PubMed Central

Esmaeili, Mohammad; Macnab, Chris

2017-01-01

This paper investigates generating symmetric trajectories for an underactuated biped during the stance phase of running. We use a point mass biped (PMB) model for gait analysis that consists of a prismatic force actuator on a massless leg. The significance of this model is its ability to generate more general and versatile running gaits than the spring-loaded inverted pendulum (SLIP) model, making it more suitable as a template for real robots. The algorithm plans the necessary leg actuator force to cause the robot center of mass to undergo arbitrary trajectories in stance with any arbitrary attack angle and velocity angle. The necessary actuator forces follow from the inverse kinematics and dynamics. Then these calculated forces become the control input to the dynamic model. We compare various center-of-mass trajectories, including a circular arc and polynomials of the degrees 2, 4 and 6. The cost of transport and maximum leg force are calculated for various attack angles and velocity angles. The results show that choosing the velocity angle as small as possible is beneficial, but the angle of attack has an optimum value. We also find a new result: there exist biped running gaits with double-hump ground reaction force profiles which result in less maximum leg force than single-hump profiles. PMID:28118401

Spontaneous lateral atomic recoil force close to a photonic topological material

NASA Astrophysics Data System (ADS)

Hassani Gangaraj, S. Ali; Hanson, George W.; Antezza, Mauro; Silveirinha, Mário G.

2018-05-01

We investigate the quantum recoil force acting on an excited atom close to the surface of a nonreciprocal photonic topological insulator (PTI). The main atomic emission channel is the unidirectional surface plasmon propagating at the PTI-vacuum interface, and we show that it enables a spontaneous lateral recoil force that scales at short distances as 1 /d4 , where d is the atom-PTI separation. Remarkably, the sign of the recoil force is polarization and orientation independent, and it occurs in a translation-invariant homogeneous system in thermal equilibrium. Surprisingly, the recoil force persists for very small values of the gyration pseudovector, which, for a biased plasma, corresponds to very low cyclotron frequencies. The ultrastrong recoil force is rooted in the quasihyperbolic dispersion of the surface plasmons. We consider both an initially excited atom and a continuous pump scenario, the latter giving rise to a steady lateral force whose direction can be changed at will by simply varying the orientation of the biasing magnetic field. Our predictions may be tested in experiments with cold Rydberg atoms and superconducting qubits.

Relationship Between Force Production During Isometric Squats and Knee Flexion Angles During Landing.

PubMed

Fisher, Harry; Stephenson, Mitchell L; Graves, Kyle K; Hinshaw, Taylour J; Smith, Derek T; Zhu, Qin; Wilson, Margaret A; Dai, Boyi

2016-06-01

Decreased knee flexion angles during landing are associated with increased anterior cruciate ligament loading. The underlying mechanisms associated with decreased self-selected knee flexion angles during landing are still unclear. The purpose of this study was to establish the relationship between the peak force production at various knee flexion angles (35, 55, 70, and 90°) during isometric squats and the actual knee flexion angles that occur during landing in both men and women. A total of 18 men and 18 women recreational/collegiate athletes performed 4 isometric squats at various knee flexion angles while vertical ground reaction forces were recorded. Participants also performed a jump-landing-jump task while lower extremity kinematics were collected. For women, significant correlations were found between the peak force production at 55 and 70° of knee flexion during isometric squats and the knee flexion angle at initial contact of landing. There were also significant correlations between the peak force production at 55, 70, and 90° of knee flexion during isometric squats and the peak knee flexion angle during landing. These correlations tended to be stronger during isometric squats at greater knee flexion compared with smaller knee flexion. No significant correlations were found for men. Posture-specific strength may play an important role in determining self-selected knee flexion angles during landing for women.

Scaling law analysis of paraffin thin films on different surfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dotto, M. E. R.; Camargo, S. S. Jr.

2010-01-15

The dynamics of paraffin deposit formation on different surfaces was analyzed based on scaling laws. Carbon-based films were deposited onto silicon (Si) and stainless steel substrates from methane (CH{sub 4}) gas using radio frequency plasma enhanced chemical vapor deposition. The different substrates were characterized with respect to their surface energy by contact angle measurements, surface roughness, and morphology. Paraffin thin films were obtained by the casting technique and were subsequently characterized by an atomic force microscope in noncontact mode. The results indicate that the morphology of paraffin deposits is strongly influenced by substrates used. Scaling laws analysis for coated substratesmore » present two distinct dynamics: a local roughness exponent ({alpha}{sub local}) associated to short-range surface correlations and a global roughness exponent ({alpha}{sub global}) associated to long-range surface correlations. The local dynamics is described by the Wolf-Villain model, and a global dynamics is described by the Kardar-Parisi-Zhang model. A local correlation length (L{sub local}) defines the transition between the local and global dynamics with L{sub local} approximately 700 nm in accordance with the spacing of planes measured from atomic force micrographs. For uncoated substrates, the growth dynamics is related to Edwards-Wilkinson model.« less

Association of spinal deformity and pelvic tilt with gait asymmetry in adolescent idiopathic scoliosis patients: Investigation of ground reaction force.

PubMed

Park, Yang Sun; Lim, Young Tae; Koh, Kyung; Kim, Jong Moon; Kwon, Hyun Joon; Yang, Ji Seung; Shim, Jae Kun

2016-07-01

Adolescent idiopathic scoliosis is a prevalent orthopedic problem in children ages 10 to 16years. Although genetic, physiological and biomechanical factors are considered to contribute to the onset and progression of adolescent idiopathic scoliosis, the underlying mechanisms are not yet clear. The purpose of this study was to investigate the association between spinal deformity and inter-leg ground reaction force asymmetry during walking in adolescent idiopathic scoliosis patients. Fourteen patients (3 males and 11 females) participated in this study. Maximum Cobb's angle, adjusted Cobb's angle, and pelvic tilt were calculated from X-ray images. Asymmetry indices between legs were also calculated from ground reaction force magnitude and time variables from their preferred speed walking. Pearson coefficients of correlation were used to investigate associations of asymmetry indices with angle variables. Asymmetry indices of ground reaction force magnitudes positively correlated with adjusted Cobb's angle and maximum Cobb's angle mainly during the peak of braking phase, average of braking phase, while asymmetry indices of ground reaction force time variables showed no significant correlation with adjusted or maximum Cobb's angle. In contrast, asymmetry indices of ground reaction force time variables positively correlated with pelvic tilt during stance phase. We concluded that the spinal deformity of adolescent idiopathic scoliosis patients estimated using the maximum and adjusted Cobb's angles is generally associated with greater asymmetry of ground reaction force magnitudes in walking, while the pelvic tilt is associated with the greater asymmetry of ground reaction force time variables. Copyright © 2016 Elsevier Ltd. All rights reserved.

Quantitative force measurements using frequency modulation atomic force microscopy—theoretical foundations

NASA Astrophysics Data System (ADS)

Sader, John E.; Uchihashi, Takayuki; Higgins, Michael J.; Farrell, Alan; Nakayama, Yoshikazu; Jarvis, Suzanne P.

2005-03-01

Use of the atomic force microscope (AFM) in quantitative force measurements inherently requires a theoretical framework enabling conversion of the observed deflection properties of the cantilever to an interaction force. In this paper, the theoretical foundations of using frequency modulation atomic force microscopy (FM-AFM) in quantitative force measurements are examined and rigorously elucidated, with consideration being given to both 'conservative' and 'dissipative' interactions. This includes a detailed discussion of the underlying assumptions involved in such quantitative force measurements, the presentation of globally valid explicit formulae for evaluation of so-called 'conservative' and 'dissipative' forces, discussion of the origin of these forces, and analysis of the applicability of FM-AFM to quantitative force measurements in liquid.

Thomas-Fermi model electron density with correct boundary conditions: Application to atoms and ions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Patil, S.H.

1999-01-01

The author proposes an electron density in atoms and ions, which has the Thomas-Fermi-Dirac form in the intermediate region of r, satisfies the Kato condition for small r, and has the correct asymptotic behavior at large values of r, where r is the distance from the nucleus. He also analyzes the perturbation in the density produced by multipolar fields. He uses these densities in the Poisson equation to deduce average values of r{sup m}, multipolar polarizabilities, and dispersion coefficients of atoms and ions. The predictions are in good agreement with experimental and other theoretical values, generally within about 20%. Hemore » tabulates here the coefficient A in the asymptotic density; radial expectation values (r{sup m}) for m = 2, 4, 6; multipolar polarizabilities {alpha}{sub 1}, {alpha}{sub 2}, {alpha}{sub 3}; expectation values {l_angle}r{sup 0}{r_angle} and {l_angle}r{sup 2}{r_angle} of the asymptotic electron density; and the van der Waals coefficient C{sub 6} for atoms and ions with 2 {le} Z {le} 92. Many of the results, particularly the multipolar polarizabilities and the higher order dispersion coefficients, are the only ones available in the literature. The variation of these properties also provides interesting insight into the shell structure of atoms and ions. Overall, the Thomas-Fermi-Dirac model with the correct boundary conditions provides a good global description of atoms and ions.« less

Nanoscopic analysis of oxygen segregation at tilt boundaries in silicon ingots using atom probe tomography combined with TEM and ab initio calculations.

PubMed

Ohno, Y; Inoue, K; Fujiwara, K; Kutsukake, K; Deura, M; Yonenaga, I; Ebisawa, N; Shimizu, Y; Inoue, K; Nagai, Y; Yoshida, H; Takeda, S; Tanaka, S; Kohyama, M

2017-12-01

We have developed an analytical method to determine the segregation levels on the same tilt boundaries (TBs) at the same nanoscopic location by a joint use of atom probe tomography and scanning transmission electron microscopy, and discussed the mechanism of oxygen segregation at TBs in silicon ingots in terms of bond distortions around the TBs. The three-dimensional distribution of oxygen atoms was determined at the typical small- and large-angle TBs by atom probe tomography with a low impurity detection limit (0.01 at.% on a TB plane) simultaneously with high spatial resolution (about 0.4 nm). The three-dimensional distribution was correlated with the atomic stress around the TBs; the stress at large-angle TBs was estimated by ab initio calculations based on atomic resolution scanning transmission electron microscopy data and that at small-angle TBs were calculated with the elastic theory based on dark-field transmission electron microscopy data. Oxygen atoms would segregate at bond-centred sites under tensile stress above about 2 GPa, so as to attain a more stable bonding network by reducing the local stress. The number of oxygen atoms segregating in a unit TB area N GB (in atoms nm -2 ) was determined to be proportional to both the number of the atomic sites under tensile stress in a unit TB area n bc and the average concentration of oxygen atoms around the TB [O i ] (in at.%) with N GB ∼ 50 n bc [O i ]. © 2017 The Authors Journal of Microscopy © 2017 Royal Microscopical Society.

Comparison of Force and Moment Coefficients for the Same Test Article in Multiple Wind Tunnels

NASA Technical Reports Server (NTRS)

Deloach, Richard

2013-01-01

This paper compares the results of force and moment measurements made on the same test article and with the same balance in three transonic wind tunnels. Comparisons are made for the same combination of Reynolds number, Mach number, sideslip angle, control surface configuration, and angle of attack range. Between-tunnel force and moment differences are quantified. An analysis of variance was performed at four unique sites in the design space to assess the statistical significance of between-tunnel variation and any interaction with angle of attack. Tunnel to tunnel differences too large to attribute to random error were detected were observed for all forces and moments. In some cases these differences were independent of angle of attack and in other cases they changed with angle of attack.

The Role of Pickup Ion Dynamics Outside of the Heliopause in the Limit of Weak Pitch Angle Scattering: Implications for the Source of the IBEX Ribbon.

PubMed

Zirnstein, E J; Heerikhuisen, J; Dayeh, M A

2018-01-01

We present a new model of the Interstellar Boundary Explorer ( IBEX ) ribbon based on the secondary energetic neutral atom (ENA) mechanism, under the assumption that there is negligible pitch angle scattering of pickup ions (PUIs) outside the heliopause. Using the results of an MHD-plasma/kinetic-neutral simulation of the heliosphere, we generate PUIs in the outer heliosheath, solve their transport using guiding center theory, and compute ribbon ENA fluxes at 1 AU. We implement several aspects of the PUI dynamics, including (1) parallel motion along the local interstellar magnetic field (ISMF), (2) advective transport with the interstellar plasma, (3) the mirror force acting on PUIs propagating along the ISMF, and (4) betatron acceleration of PUIs as they are advected within an increasing magnetic field towards the heliopause. We find that ENA fluxes at 1 AU are reduced when PUIs are allowed to move along the ISMF, and ENA fluxes are reduced even more by the inclusion of the mirror force, which pushes particles away from IBEX lines-of-sight. Inclusion of advection and betatron acceleration do not result in any significant change in the ribbon. Interestingly, the mirror force reduces the ENA fluxes from the inner edge of the ribbon more than its outer edge, effectively reducing the ribbon's width by ∼6° and increasing its radius projected on the sky. This is caused by the asymmetric draping of the ISMF around the heliopause, such that ENAs from the ribbon's inner edge originate closer to the heliopause, where the mirror force is strongest.

The Role of Pickup Ion Dynamics Outside of the Heliopause in the Limit of Weak Pitch Angle Scattering: Implications for the Source of the IBEX Ribbon

NASA Astrophysics Data System (ADS)

Zirnstein, E. J.; Heerikhuisen, J.; Dayeh, M. A.

2018-03-01

We present a new model of the Interstellar Boundary Explorer (IBEX) ribbon based on the secondary energetic neutral atom (ENA) mechanism, under the assumption that there is negligible pitch angle scattering of pickup ions (PUIs) outside the heliopause. Using the results of an MHD-plasma/kinetic-neutral simulation of the heliosphere, we generate PUIs in the outer heliosheath, solve their transport using guiding center theory, and compute ribbon ENA fluxes at 1 au. We implement several aspects of the PUI dynamics, including (1) parallel motion along the local interstellar magnetic field (ISMF), (2) advective transport with the interstellar plasma, (3) the mirror force acting on PUIs propagating along the ISMF, and (4) betatron acceleration of PUIs as they are advected within an increasing magnetic field toward the heliopause. We find that ENA fluxes at 1 au are reduced when PUIs are allowed to move along the ISMF, and ENA fluxes are reduced even more by the inclusion of the mirror force, which pushes particles away from IBEX lines of sight. Inclusion of advection and betatron acceleration do not result in any significant change in the ribbon. Interestingly, the mirror force reduces the ENA fluxes from the inner edge of the ribbon more than those from its outer edge, effectively reducing the ribbon’s width by ∼6° and increasing its radius projected on the sky. This is caused by the asymmetric draping of the ISMF around the heliopause, such that ENAs from the ribbon’s inner edge originate closer to the heliopause, where the mirror force is strongest.

Adsorption of modified dextrins on molybdenite: AFM imaging, contact angle, and flotation studies.

PubMed

Beaussart, Audrey; Parkinson, Luke; Mierczynska-Vasilev, Agnieszka; Beattie, David A

2012-02-15

The adsorption of three dextrins (a regular wheat dextrin, Dextrin TY, carboxymethyl (CM) Dextrin, and hydroxypropyl (HP) Dextrin) on molybdenite has been investigated using adsorption isotherms, tapping mode atomic force microscopy (TMAFM), contact angle measurements, and dynamic bubble-surface collisions. In addition, the effect of the polymers on the flotation recovery of molybdenite has been determined. The isotherms revealed the importance of molecular weight in determining the adsorbed amounts of the polymers on molybdenite at plateau coverage. TMAFM revealed the morphology of the three polymers, which consisted of randomly dispersed domains with a higher area fraction of surface coverage for the substituted dextrins. The contact angle of polymer-treated molybdenite indicated that polymer layer coverage and hydration influenced the mineral surface hydrophobicity. Bubble-surface collisions indicated that the polymers affected thin film rupture and dewetting rate differently, correlating with differences in the adsorbed layer morphology. Direct correlations were found between the surface coverage of the adsorbed layers, their impact on thin film rupture time, and their impact on flotation recovery, highlighting the paramount role of the polymer morphology in the bubble/particle attachment process and subsequent flotation. Copyright © 2011 Elsevier Inc. All rights reserved.

Topography and surface free energy of DPPC layers deposited on a glass, mica, or PMMA support.

PubMed

Jurak, Malgorzata; Chibowski, Emil

2006-08-15

An investigation of energetic properties of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) layers deposited on glass, mica, and PMMA (poly(methyl methacrylate)) surfaces was carried out by means of contact angles measurements (advancing and receding) for three probe liquids (diiodomethane, water, and formamide). DPPC was deposited on the surfaces from water (on glass and mica) or methanol (on PMMA) solutions. The topography of the tested surfaces was determined with a help of scanning electron microscopy (SEM) and atomic force microscopy (AFM). Using the measured contact angles, the total apparent surface free energy and its components of the studied layers were determined from van Oss et al.'s (Lifshitz-van der Waals and acid-base components, LWAB) and contact angle hysteresis (CAH) approaches. It allowed us to learn about changes in the surface free energy of the layers (hydrophobicity/hydrophilicity) depending on their number and kind of support. It was found that the changes in the energy greatly depended on the surface properties of the substrate as well as the statistical number of monolayers of DPPC. However, principal changes took place for first three monolayers.

Impact of thermal annealing on wettability and antifouling characteristics of alginate poly-l-lysine polyelectrolyte multilayer films.

PubMed

Diamanti, Eleftheria; Muzzio, Nicolas; Gregurec, Danijela; Irigoyen, Joseba; Pasquale, Miguel; Azzaroni, Omar; Brinkmann, Martin; Moya, Sergio Enrique

2016-09-01

Polyelectrolyte multilayers (PEMs) of poly-l-lysine (PLL) and alginic acid sodium salt (Alg) are fabricated applying the layer by layer technique and annealed at a constant temperature; 37, 50 and 80°C, for 72h. Atomic force microscopy reveals changes in the topography of the PEM, which is changing from a fibrillar to a smooth surface. Advancing contact angle in water varies from 36° before annealing to 93°, 77° and 95° after annealing at 37, 50 and 80°C, respectively. Surface energy changes after annealing were calculated from contact angle measurements performed with organic solvents. Quartz crystal microbalance with dissipation, contact angle and fluorescence spectroscopy measurements show a significant decrease in the adsorption of the bovine serum albumin protein to the PEMs after annealing. Changes in the physical properties of the PEMs are interpreted as a result of the reorganization of the polyelectrolytes in the PEMs from a layered structure into complexes where the interaction of polycations and polyanions is enhanced. This work proposes a simple method to endow bio-PEMs with antifouling characteristics and tune their wettability. Copyright © 2016 Elsevier B.V. All rights reserved.

From hydration repulsion to dry adhesion between asymmetric hydrophilic and hydrophobic surfaces

PubMed Central

Kanduč, Matej; Netz, Roland R.

2015-01-01

Using all-atom molecular dynamics (MD) simulations at constant water chemical potential in combination with basic theoretical arguments, we study hydration-induced interactions between two overall charge-neutral yet polar planar surfaces with different wetting properties. Whether the water film between the two surfaces becomes unstable below a threshold separation and cavitation gives rise to long-range attraction, depends on the sum of the two individual surface contact angles. Consequently, cavitation-induced attraction also occurs for a mildly hydrophilic surface interacting with a very hydrophobic surface. If both surfaces are very hydrophilic, hydration repulsion dominates at small separations and direct attractive force contribution can—if strong enough—give rise to wet adhesion in this case. In between the regimes of cavitation-induced attraction and hydration repulsion we find a narrow range of contact angle combinations where the surfaces adhere at contact in the absence of cavitation. This dry adhesion regime is driven by direct surface–surface interactions. We derive simple laws for the cavitation transition as well as for the transition between hydration repulsion and dry adhesion, which favorably compare with simulation results in a generic adhesion state diagram as a function of the two surface contact angles. PMID:26392526

Frozen lattice and absorptive model for high angle annular dark field scanning transmission electron microscopy: A comparison study in terms of integrated intensity and atomic column position measurement.

PubMed

Alania, M; Lobato, I; Van Aert, S

2018-01-01

In this paper, both the frozen lattice (FL) and the absorptive potential (AP) approximation models are compared in terms of the integrated intensity and the precision with which atomic columns can be located from an image acquired using high angle annular dark field (HAADF) scanning transmission electron microscopy (STEM). The comparison is made for atoms of Cu, Ag, and Au. The integrated intensity is computed for both an isolated atomic column and an atomic column inside an FCC structure. The precision has been computed using the so-called Cramér-Rao Lower Bound (CRLB), which provides a theoretical lower bound on the variance with which parameters can be estimated. It is shown that the AP model results into accurate measurements for the integrated intensity only for small detector ranges under relatively low angles and for small thicknesses. In terms of the attainable precision, both methods show similar results indicating picometer range precision under realistic experimental conditions. Copyright © 2017 Elsevier B.V. All rights reserved.

Effect of processing parameters on microstructure of MoS{sub 2} ultra-thin films synthesized by chemical vapor deposition method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Song, Yang; You, Suping; Sun, Kewei

2015-06-15

MoS{sub 2} ultra-thin layers are synthesized using a chemical vapor deposition method based on the sulfurization of molybdenum trioxide (MoO{sub 3}). The ultra-thin layers are characterized by X-ray diffraction (XRD), photoluminescence (PL) spectroscopy and atomic force microscope (AFM). Based on our experimental results, all the processing parameters, such as the tilt angle of substrate, applied voltage, heating time and the weight of source materials have effect on the microstructures of the layers. In this paper, the effects of such processing parameters on the crystal structures and morphologies of the as-grown layers are studied. It is found that the film obtainedmore » with the tilt angle of 0.06° is more uniform. A larger applied voltage is preferred to the growth of MoS{sub 2} thin films at a certain heating time. In order to obtain the ultra-thin layers of MoS{sub 2}, the weight of 0.003 g of source materials is preferred. Under our optimal experimental conditions, the surface of the film is smooth and composed of many uniformly distributed and aggregated particles, and the ultra-thin MoS{sub 2} atomic layers (1∼10 layers) covers an area of more than 2 mm×2 mm.« less

The mechanism of the emergence of distinct overstretched DNA states

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhu, You-Liang; Sun, Zhao-Yan, E-mail: zysun@ciac.ac.cn; Lu, Zhong-Yuan

Although multiple overstretched DNA states were identified in experiments, the mechanism of the emergence of distinct states is still unclear. Molecular dynamics simulation is an ideal tool to clarify the mechanism, but the force loading rates in stretching achieved by conventional all-atom DNA models are much faster, which essentially affect overstretching states. We employed a modified coarse-grained DNA model with an unprecedented low loading rate in simulations to study the overstretching transitions of end-opened double-stranded DNA. We observed two-strand peeling off for DNA with low stability and the S-DNA with high stability under tension. By introducing a melting-forbidden model whichmore » prevents base-pair breaking, we still observed the overstretching transition induced by the formation of S-DNA due to the change of dihedral angle. Hence, we confirmed that the competition between the two strain-softening manners, i.e., base-pair breaking and dihedral angle variation, results in the emergence of distinct overstretched DNA states.« less

Surface structure analysis of BaSi2(100) epitaxial film grown on Si(111) using CAICISS

NASA Astrophysics Data System (ADS)

Okasaka, Shouta; Kubo, Osamu; Tamba, Daiki; Ohashi, Tomohiro; Tabata, Hiroshi; Katayama, Mitsuhiro

2015-05-01

Geometry and surface structure of a BaSi2(100) film on Si(111) formed by reactive deposition epitaxy (RDE) have been investigated using coaxial impact-collision ion scattering spectroscopy and atomic force microscopy. BaSi2(100) film can be grown only when the Ba deposition rate is sufficiently fast. It is revealed that a BaSi2(100) film grown at 600 °C has better crystallinity than a film grown at 750 °C owing to the mixture of planes other than (100) in the RDE process at higher temperatures. The azimuth angle dependence of the scattering intensity from Ba shows sixfold symmetry, indicating that the minimum height of surface steps on BaSi2(100) is half of the length of unit cell. By comparing the simulated azimuth angle dependences for more than ten surface models with experimental one, it is strongly indicated that the surface of a BaSi2(100) film grown on Si(111) is terminated by Si tetrahedra.

Nanotexturing of polystyrene surface in fluorocarbon plasmas: from sticky to slippery superhydrophobicity.

PubMed

Mundo, Rosa Di; Palumbo, Fabio; d'Agostino, Riccardo

2008-05-06

In this work plasma etching processes have been studied to roughen and fluorinate polystyrene surface as an easy method to achieve a superhydrophobic slippery character. Radiofrequency discharges have been fed with CF(4)/O(2) mixtures and the effect of the O(2):CF(4) ratio, the input power, and the treatment duration have been investigated in terms of wettability, with focus on sliding performances. For this purpose, surface morphological variations, evaluated by means of scanning electron microscopy and atomic force microscopy, together with the chemical assessment by X-ray photoelectron spectroscopy, have been correlated with water contact angle hysteresis and volume resolved sliding angle measurements. Results indicate that by increasing the height and decreasing the density of the structures formed by etching, within a tailored range, a transition from sticky to slippery superhydrophobicity occurs. A short treatment time (5 min) is sufficient to obtain such an effect, provided that a high power input is utilized. Optimized surfaces show a unaltered transparency to visible light according to the low roughness produced.

Microstructure and physical properties of nano-biocomposite films based on cassava starch and laponite.

PubMed

Valencia, Germán Ayala; Luciano, Carla Giovana; Lourenço, Rodrigo Vinicius; do Amaral Sobral, Paulo José

2018-02-01

The aim of this research was to study the effects of laponite concentrations on some properties of nano-biocomposite films based on cassava starch, focusing mainly the relation between the properties of the surface microstructure and roughness, water contact angle and gloss. Nano-biocomposite films were produced by casting. We analyzed gloss, color, opacity, water contact angle, crystallinity by X-ray diffraction, and microstructure by scanning electron microscopy and atomic force microscopy. Texture parameters (energy, entropy and fractal dimension) were extracted from micrographs. We observed a great impact of laponite in the morphology of nano-biocomposite films. Texture parameters correlated with surface heterogeneity and roughness. Finally, surface roughness affected the surface hydrophilicity of nano-biocomposite films. Laponite platelets were exfoliated and/or intercalated with amylose and amylopectin chains. This research reports new information on the effects of laponite concentrations on the morphological, optical and wetting properties of nano-biocomposite films aiming future industrial applications. Copyright © 2017 Elsevier B.V. All rights reserved.

Diethyl 2,2′-(ethane-1,2-diyldi­oxy)di­benzo­ate

PubMed Central

Shi, Huaduan; Qin, Haisha; Ma, Zhen

2014-01-01

The mol­ecular title compound, C20H22O6, was obtained by the reaction of ethyl 2-hy­droxy­benzoate with 1,2-di­chloro­ethane. The mol­ecule lies on a twofold rotation axis which passes through the middle of the central ethyl­ene bridge. This group exhibits a gauche conformation with the corresponding O—C—C—O torsion angle being 73.2 (2)°. The C atoms of the carboxyl group, the aryl and the O—CH2 group are coplanar, with an r.m.s. deviation of 0.01 Å. The two aryl rings form a dihedral angle of 67.94 (4)°. The ester ethyl group is disordered over two sets of sites with an occupancy ratio of 0.59 (2):0.41 (2). The crystal packing is dominated by van der Waals forces. PMID:24860360

Time-resolved second-harmonic generation from gold nanoparticle arrays

NASA Astrophysics Data System (ADS)

Ferrara, D. W.; Tetz, K. A.; McMahon, M. D.; Haglund, R. F., Jr.

2007-09-01

We have studied the effects of planar inversion symmetry and particle-coupling of gold nanoparticle (NP) arrays by angle dependent second-harmonic generation (SHG). Time- and angle- resolved measurements were made using a mode-locked Ti:sapphire 800 nm laser onto gold NP arrays with plasmon resonance tuned to match the laser wavelength in order to produce maximum SHG signal. Finite-difference time domain simulations are used to model the near-field distributions for the various geometries and compared to experiment. The arrays were fabricated by focused ion-beam lithography and metal vapor deposition followed by standard lift-off protocols, producing NPs approximately 20nm high with various in-plane dimensions and interparticle gaps. Above a threshold fluence of ~ 7.3 × 10 -5 mJ/cm2 we find that the SHG scales with the third power of intensity, rather than the second, and atomic-force microscopy shows that the NPs have undergone a reshaping process leading to more nearly spherical shapes.

Relationship of Optical Anomalies, Zoning, and Microtopography in Vesuvianite from Jeffrey Mine, Asbestos, Quebec

NASA Astrophysics Data System (ADS)

Smith, Varina Campbell

The role of growth steps in inducing disequilibrium is investigated in crystals of vesuvianite from the Jeffrey mine, Asbestos, Quebec, using optical microscopy, atomic force microscopy, electron microprobe analysis, and single-crystal X-ray diffraction. The selective uptake of elements Fe and Al by asymmetric growth-steps on three crystallographic forms, {100}, {110}, and {121}, is documented. The prisms {100} and {110} show hillocks that display kinetically controlled oscillatory zoning along growth steps parallel to <010> and <11¯1>, but not on vicinal faces defined by [001] steps. Sector-specific zoning of extinction angles and 2V angles indicate different degrees of optical dissymmetrization in crystals spanning a range of growth habits. Unit-cell parameters and the presence of violating reflections confirm sectoral deviations from P4/nnc symmetry in the prismatic sectors. The partial loss of three glide planes follows the pattern expected from order of the cations Al and Fe induced by tangential selectivity at the edge of non-equivalent steps during layer-by-layer growth.

AtomicJ: An open source software for analysis of force curves

NASA Astrophysics Data System (ADS)

Hermanowicz, Paweł; Sarna, Michał; Burda, Kvetoslava; Gabryś, Halina

2014-06-01

We present an open source Java application for analysis of force curves and images recorded with the Atomic Force Microscope. AtomicJ supports a wide range of contact mechanics models and implements procedures that reduce the influence of deviations from the contact model. It generates maps of mechanical properties, including maps of Young's modulus, adhesion force, and sample height. It can also calculate stacks, which reveal how sample's response to deformation changes with indentation depth. AtomicJ analyzes force curves concurrently on multiple threads, which allows for high speed of analysis. It runs on all popular operating systems, including Windows, Linux, and Macintosh.

Side forces on forebodies at high angles of attack and Mach numbers from 0.1 to 0.7: two tangent ogives, paraboloid and cone

NASA Technical Reports Server (NTRS)

Keener, E. R.; Chapman, G. T.; Taleghani, J.; Cohen, L.

1977-01-01

An experimental investigation was conducted in the Ames 12-Foot Wind Tunnel to determine the subsonic aerodynamic characteristics of four forebodies at high angles of attack. The forebodies tested were a tangent ogive with fineness ratio of 5, a paraboloid with fineness ratio of 3.5, a 20 deg cone, and a tangent ogive with an elliptic cross section. The investigation included the effects of nose bluntness and boundary-layer trips. The tangent-ogive forebody was also tested in the presence of a short afterbody and with the afterbody attached. Static longitudinal and lateral/directional stability data were obtained. The investigation was conducted to investigate the existence of large side forces and yawing moments at high angles of attack and zero sideslip. It was found that all of the forebodies experience steady side forces that start at angles of attack of from 20 deg to 35 deg and exist to as high as 80 deg, depending on forebody shape. The side is as large as 1.6 times the normal force and is generally repeatable with increasing and decreasing angle of attack and, also, from test to test. The side force is very sensitive to the nature of the boundary layer, as indicated by large changes with boundary trips. The maximum side force caries considerably with Reynolds number and tends to decrease with increasing Mach number. The direction of the side force is sensitive to the body geometry near the nose. The angle of attack of onset of side force is not strongly influenced by Reynolds number or Mach number but varies with forebody shape. Maximum normal force often occurs at angles of attack near 60 deg. The effect of the elliptic cross section is to reduce the angle of onset by about 10 deg compared to that of an equivalent circular forebody with the same fineness ratio. The short afterbody reduces the angle of onset by about 5 deg.

Augmented Cognition - Phase 4 Cognitive Assessment and Task Management (CAT-M)

DTIC Science & Technology

2008-12-01

Angle Brake Pedal Force Accelerator Pedal ...Wheel Angle • Brake Pedal Force • Accelerator Pedal Deflection Note that we are using the controls as input to the prediction system. This means... Angle . At time >2.5 seconds, the Accelerator Pedal and Brake Pedal become statistically significantly easier to predict than Steering Wheel Angle .

Characterization of the liquid Li-solid Mo (1 1 0) interface from classical molecular dynamics for plasma-facing applications

DOE PAGES

Vella, Joseph R.; Chen, Mohan; Fürstenberg, Sven; ...

2017-08-11

An understanding of the wetting properties and a characterization of theinterface between liquid lithium (Li) and solid molybdenum (Mo) are relevant to assessing the efficacy of Li as a plasma-facing component in fusion reactors. Here, a new second-nearest neighbor modified embedded-atom method (2NN MEAM) force eld is parameterized to describe the interactions between Li and Mo. The new force eld reproduces several benchmark properties obtained from first-principles quantum mechanics simulations, including binding curves for Li at three different adsorption sites and the corresponding forces on Li atoms adsorbed on the Mo (110) surface. This force field is then used tomore » study the wetting of liquid Li on the (110) surface of Mo and to examine the Li-Mo interface using molecular dynamics simulations. From droplet simulations, we nd that liquid Li tends to completely wet the perfect Mo (110) surface, in contradiction with previous experimental measurements that found non-zero contact angles for liquid Li on a Mo substrate. However, these experiments were not carried out under ultra-high vacuum conditions or with a perfect (110) Mo surface, suggesting that the presence of impurities, such as oxygen, and surface structure play a crucial role in this wetting process. From thin- lm simulations, it is observed that the first layer of Li on the Mo (110) surface has many solid-like properties such as a low mobility and a larger degree of ordering when compared to layers further away from the surface, even at temperatures well above the bulk melting temperature of Li. Our findings are consistent with temperature-programmed desorption experiments.« less

Characterization of the liquid Li-solid Mo (1 1 0) interface from classical molecular dynamics for plasma-facing applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vella, Joseph R.; Chen, Mohan; Fürstenberg, Sven

An understanding of the wetting properties and a characterization of theinterface between liquid lithium (Li) and solid molybdenum (Mo) are relevant to assessing the efficacy of Li as a plasma-facing component in fusion reactors. Here, a new second-nearest neighbor modified embedded-atom method (2NN MEAM) force eld is parameterized to describe the interactions between Li and Mo. The new force eld reproduces several benchmark properties obtained from first-principles quantum mechanics simulations, including binding curves for Li at three different adsorption sites and the corresponding forces on Li atoms adsorbed on the Mo (110) surface. This force field is then used tomore » study the wetting of liquid Li on the (110) surface of Mo and to examine the Li-Mo interface using molecular dynamics simulations. From droplet simulations, we nd that liquid Li tends to completely wet the perfect Mo (110) surface, in contradiction with previous experimental measurements that found non-zero contact angles for liquid Li on a Mo substrate. However, these experiments were not carried out under ultra-high vacuum conditions or with a perfect (110) Mo surface, suggesting that the presence of impurities, such as oxygen, and surface structure play a crucial role in this wetting process. From thin- lm simulations, it is observed that the first layer of Li on the Mo (110) surface has many solid-like properties such as a low mobility and a larger degree of ordering when compared to layers further away from the surface, even at temperatures well above the bulk melting temperature of Li. Our findings are consistent with temperature-programmed desorption experiments.« less

Characterization of the liquid Li-solid Mo (1 1 0) interface from classical molecular dynamics for plasma-facing applications

NASA Astrophysics Data System (ADS)

Vella, Joseph R.; Chen, Mohan; Fürstenberg, Sven; Stillinger, Frank H.; Carter, Emily A.; Debenedetti, Pablo G.; Panagiotopoulos, Athanassios Z.

2017-11-01

An understanding of the wetting properties and a characterization of the interface between liquid lithium (Li) and solid molybdenum (Mo) are relevant to assessing the efficacy of Li as a plasma-facing component in fusion reactors. In this work, a new second-nearest neighbor modified embedded-atom method (2NN MEAM) force field is parameterized to describe the interactions between Li and Mo. The new force field reproduces several benchmark properties obtained from first-principles quantum mechanics simulations, including binding curves for Li at three different adsorption sites and the corresponding forces on Li atoms adsorbed on the Mo (1 1 0) surface. This force field is then used to study the wetting of liquid Li on the (1 1 0) surface of Mo and to examine the Li-Mo interface using molecular dynamics simulations. From droplet simulations, we find that liquid Li tends to completely wet the perfect Mo (1 1 0) surface, in contradiction with previous experimental measurements that found non-zero contact angles for liquid Li on a Mo substrate. However, these experiments were not carried out under ultra-high vacuum conditions or with a perfect (1 1 0) Mo surface, suggesting that the presence of impurities, such as oxygen, and surface structure play a crucial role in this wetting process. From thin-film simulations, it is observed that the first layer of Li on the Mo (1 1 0) surface has many solid-like properties such as a low mobility and a larger degree of ordering when compared to layers further away from the surface, even at temperatures well above the bulk melting temperature of Li. These findings are consistent with temperature-programmed desorption experiments.

Development of a new physics-based internal coordinate mechanics force field and its application to protein loop modeling.

PubMed

Arnautova, Yelena A; Abagyan, Ruben A; Totrov, Maxim

2011-02-01

We report the development of internal coordinate mechanics force field (ICMFF), new force field parameterized using a combination of experimental data for crystals of small molecules and quantum mechanics calculations. The main features of ICMFF include: (a) parameterization for the dielectric constant relevant to the condensed state (ε = 2) instead of vacuum, (b) an improved description of hydrogen-bond interactions using duplicate sets of van der Waals parameters for heavy atom-hydrogen interactions, and (c) improved backbone covalent geometry and energetics achieved using novel backbone torsional potentials and inclusion of the bond angles at the C(α) atoms into the internal variable set. The performance of ICMFF was evaluated through loop modeling simulations for 4-13 residue loops. ICMFF was combined with a solvent-accessible surface area solvation model optimized using a large set of loop decoys. Conformational sampling was carried out using the biased probability Monte Carlo method. Average/median backbone root-mean-square deviations of the lowest energy conformations from the native structures were 0.25/0.21 Å for four residues loops, 0.84/0.46 Å for eight residue loops, and 1.16/0.73 Å for 12 residue loops. To our knowledge, these results are significantly better than or comparable with those reported to date for any loop modeling method that does not take crystal packing into account. Moreover, the accuracy of our method is on par with the best previously reported results obtained considering the crystal environment. We attribute this success to the high accuracy of the new ICM force field achieved by meticulous parameterization, to the optimized solvent model, and the efficiency of the search method. © 2010 Wiley-Liss, Inc.

Anomalous small-angle scattering as a way to solve the Babinet principle problem

DOE Office of Scientific and Technical Information (OSTI.GOV)

Boiko, M. E., E-mail: m.e.boiko@mail.ioffe.ru; Sharkov, M. D.; Boiko, A. M.

2013-12-15

X-ray absorption spectra (XAS) have been used to determine the absorption edges of atoms present in a sample under study. A series of small-angle X-ray scattering (SAXS) measurements using different monochromatic X-ray beams at different wavelengths near the absorption edges is performed to solve the Babinet principle problem. The sizes of clusters containing atoms determined by the method of XAS were defined in SAXS experiments. In contrast to differential X-ray porosimetry, anomalous SAXS makes it possible to determine sizes of clusters of different atomic compositions.

Anomalous small-angle scattering as a way to solve the Babinet principle problem

NASA Astrophysics Data System (ADS)

Boiko, M. E.; Sharkov, M. D.; Boiko, A. M.; Bobyl, A. V.

2013-12-01

X-ray absorption spectra (XAS) have been used to determine the absorption edges of atoms present in a sample under study. A series of small-angle X-ray scattering (SAXS) measurements using different monochromatic X-ray beams at different wavelengths near the absorption edges is performed to solve the Babinet principle problem. The sizes of clusters containing atoms determined by the method of XAS were defined in SAXS experiments. In contrast to differential X-ray porosimetry, anomalous SAXS makes it possible to determine sizes of clusters of different atomic compositions.

Structural changes of deposited casein micelles induced by membrane filtration.

PubMed

Gebhardt, R; Steinhauer, T; Meyer, P; Sterr, J; Perlich, J; Kulozik, U

2012-01-01

Casein micelles undergo shape changes when subjected to frontal filtration forces. Grazing incidence small angle X-ray scattering (GISAXS) and atomic force microscopy (AFM) allow a quantification of such structural changes on filtration cakes deposited on smooth silicon micro-sieves. A trans-membrane pressure of deltap = 400 mbar across the micro-sieve leads to an immediate film formation after deposition of casein solution. We observe significant changes in the GISAXS pattern depending on how many layers are stacked on top of each other. Compared to a deposit formed by one layer, GISAXS on a deposit formed by three layers of casein micelles leads to less scattering in the vertical and more scattering in the horizontal direction. Simulations show that the experimental results can be interpreted by a structural transformation from an originally spherical micelle shape to an ellipsoidal-deformed shape. The results are supported by AFM measurements showing a reduced lateral size of casein micelles deposited on top of a membrane pore. The observed shape changes could be due to filtration forces acting on densely packed deposits confining the micelles into ellipsoidal shapes.

Effect of Stratification on Surface Properties of Corneal Epithelial Cells

PubMed Central

Yáñez-Soto, Bernardo; Leonard, Brian C.; Raghunathan, Vijay Krishna; Abbott, Nicholas L.; Murphy, Christopher J.

2015-01-01

Purpose The purpose of this study was to determine the influence of mucin expression in an immortalized human corneal epithelial cell line (hTCEpi) on the surface properties of cells, such as wettability, contact angle, and surface heterogeneity. Methods hTCEpi cells were cultured to confluence in serum-free medium. The medium was then replaced by stratification medium to induce mucin biosynthesis. The mucin expression profile was analyzed using quantitative PCR and Western blotting. Contact angles were measured using a two-immiscible liquid method, and contact angle hysteresis was evaluated by tilting the apparatus and recording advancing and receding contact angles. The spatial distribution of mucins was evaluated with fluorescently labeled lectin. Results hTCEpi cells expressed the three main ocular mucins (MUC1, MUC4, and MUC16) with a maximum between days 1 and 3 of the stratification process. Upon stratification, cells caused a very significant increase in contact angle hysteresis, suggesting the development of spatially discrete and heterogeneously distributed surface features, defined by topography and/or chemical functionality. Although atomic force microscopy measurements showed no formation of appreciable topographic features on the surface of the cells, we observed a significant increase in surface chemical heterogeneity. Conclusions The surface chemical heterogeneity of the corneal epithelium may influence the dynamic behavior of tear film by “pinning” the contact line between the cellular surface and aqueous tear film. Engineering the surface properties of corneal epithelium could potentially lead to novel treatments in dry eye disease. PMID:26747762

AceDRG: a stereochemical description generator for ligands

PubMed Central

Emsley, Paul; Gražulis, Saulius; Merkys, Andrius; Vaitkus, Antanas

2017-01-01

The program AceDRG is designed for the derivation of stereochemical information about small molecules. It uses local chemical and topological environment-based atom typing to derive and organize bond lengths and angles from a small-molecule database: the Crystallography Open Database (COD). Information about the hybridization states of atoms, whether they belong to small rings (up to seven-membered rings), ring aromaticity and nearest-neighbour information is encoded in the atom types. All atoms from the COD have been classified according to the generated atom types. All bonds and angles have also been classified according to the atom types and, in a certain sense, bond types. Derived data are tabulated in a machine-readable form that is freely available from CCP4. AceDRG can also generate stereochemical information, provided that the basic bonding pattern of a ligand is known. The basic bonding pattern is perceived from one of the computational chemistry file formats, including SMILES, mmCIF, SDF MOL and SYBYL MOL2 files. Using the bonding chemistry, atom types, and bond and angle tables generated from the COD, AceDRG derives the ‘ideal’ bond lengths, angles, plane groups, aromatic rings and chirality information, and writes them to an mmCIF file that can be used by the refinement program REFMAC5 and the model-building program Coot. Other refinement and model-building programs such as PHENIX and BUSTER can also use these files. AceDRG also generates one or more coordinate sets corresponding to the most favourable conformation(s) of a given ligand. AceDRG employs RDKit for chemistry perception and for initial conformation generation, as well as for the interpretation of SMILES strings, SDF MOL and SYBYL MOL2 files. PMID:28177307

Simultaneous Soft Sensing of Tissue Contact Angle and Force for Millimeter-scale Medical Robots

PubMed Central

Arabagi, Veaceslav; Gosline, Andrew; Wood, Robert J.; Dupont, Pierre E.

2013-01-01

A novel robotic sensor is proposed to measure both the contact angle and the force acting between the tip of a surgical robot and soft tissue. The sensor is manufactured using a planar lithography process that generates microchannels that are subsequently filled with a conductive liquid. The planar geometry is then molded onto a hemispherical plastic scaffolding in a geometric configuration enabling estimation of the contact angle (angle between robot tip tangent and tissue surface normal) by the rotation of the sensor around its roll axis. Contact force can also be estimated by monitoring the changes in resistance in each microchannel. Bench top experimental results indicate that, on average, the sensor can estimate the angle of contact to within ±2° and the contact force to within ±5.3 g. PMID:24241496

Multiple direction vibration fixture

DOEpatents

Cericola, Fred; Doggett, James W.; Ernest, Terry L.; Priddy, Tommy G.

1991-01-01

An apparatus for simulating a rocket launch environment on a test item undergoing centrifuge testing by subjecting the item simultaneously or separately to vibration along an axis of centripetal force and along an axis perpendicular to the centripetal force axis. The apparatus includes a shaker motor supported by centrifuge arms and a right angle fixture pivotally connected to one of the shaker motor mounts. When the shaker motor vibrates along the centripetal force axis, the vibrations are imparted to a first side of the right angle fixture. The vibrations are transmitted 90 degrees around the pivot and are directed to a second side of the right angle fixture which imparts vibrations perpendicular to the centripetal force axis. The test item is in contact with a third side of the right angle fixture and receives both centripetal-force-axis vibrations and perpendicular axis vibrations simultaneously. A test item can be attached to the third side near the flexible coupling or near the air bag to obtain vibrations along the centripetal force axis or transverse to the centripetal force axis.

Buckling behaviors of single-walled carbon nanotubes inserted with a linear carbon-atom chain.

PubMed

Zhu, Chunhua; Chen, Yinfeng; Liu, Rumeng; Zhao, Junhua

2018-08-17

Buckling behaviors of single-walled carbon nanotubes (SWCNTs) inserted with a linear carbon-atom chain (CAC) (the composite structures are also called carbon nanowires (CNWs)) under torsion and bending as well as compression are studied using molecular dynamics (MD) simulations, respectively. Our MD results show that the critical buckling angles (or strains) of CNWs under the three presented kinds of loading patterns can be two times those of corresponding independent SWCNTs for long CNWs, while the buckling improvement is not obvious for short ones. The main reason is that the radial van der Waals force between the CAC and the SWCNT is very small for a short CNW, while it increases with increasing length and then tends to a constant for a long CNW. The obtained MD results agree well with those from available theoretical models. These findings will be a great help towards understanding the stability and reliability of the special CNT structures, and designing flexible CNT-based devices.

Poly(cyclohexylethylene)- block -Poly(lactide) Oligomers for Ultrasmall Nanopatterning Using Atomic Layer Deposition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yao, Li; Oquendo, Luis E.; Schulze, Morgan W.

2016-03-08

Poly(cyclohexylethylene)-block-poly(lactide) (PCHE–PLA) block polymers were synthesized through a combination of anionic polymerization, heterogeneous catalytic hydrogenation and controlled ring-opening polymerization. Ordered thin films of PCHE–PLA with ultrasmall hexagonally packed cylinders oriented perpendicularly to the substrate surface were prepared by spin-coating and subsequent solvent vapor annealing for use in two distinct templating strategies. In one approach, selective hydrolytic degradation of the PLA domains generated nanoporous PCHE templates with an average pore diameter of 5 ± 1 nm corroborated by atomic force microscopy and grazing incidence small-angle X-ray scattering. Alternatively, sequential infiltration synthesis (SIS) was employed to deposit Al2O3 selectively into the PLAmore » domains of PCHE–PLA thin films. A combination of argon ion milling and O2 reactive ion etching (RIE) enabled the replication of the Al2O3 nanoarray from the PCHE–PLA template on diverse substrates including silicon and gold with feature diameters less than 10 nm.« less

Stimuli Responsive Morphological Changes of Pnipa Polymer Brushes Synthesized on Silicon Substrate

NASA Astrophysics Data System (ADS)

Huda, Muhammad Nurul; Kabir, A. N. M. Hamidul

2013-08-01

High-density polymer brushes were grown from the silicon surface by atom transfer radical polymerization of Poly(N-isopropylacrylamide) (PNIPA) at different polymerization conditions. PNIPA brushes were prepared using Copper (I) Chloride/tris(2-(dimetylamino)ethyl)amine (Me6TREN) as a catalytic system in DMSO at 20°C. Free polymer formed during the brush formation was characterized by gel permeation chromatography. The grafting densities up to 0.52 chains/nm2 were obtained. The layer thickness of polymer brush increases with the increase of conversion of the monomer conversion as well as polymerization time. Atomic force microscopy and air bubble contact angle under pH solution were employed to study the surface morphology, reversible conformational changes of and stimulus-response behavior. PNIPA brushes exhibited a different nanomorphology after treatment with different pH solution. It also revealed a unique reversible wetting behavior with pH. The reversible properties of the PNIPA brushes can be used to regulate the adsorption of the sulfonated PS nanoparticles.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Napari, Mari, E-mail: mari.napari@jyu.fi; Malm, Jari; Lehto, Roope

ZnO films were grown by atomic layer deposition at 35 °C on poly(methyl methacrylate) substrates using diethylzinc and water precursors. The film growth, morphology, and crystallinity were studied using Rutherford backscattering spectrometry, time-of-flight elastic recoil detection analysis, atomic force microscopy, scanning electron microscopy, and x-ray diffraction. The uniform film growth was reached after several hundreds of deposition cycles, preceded by the precursor penetration into the porous bulk and island-type growth. After the full surface coverage, the ZnO films were stoichiometric, and consisted of large grains (diameter 30 nm) with a film surface roughness up to 6 nm (RMS). The introduction of Al{sub 2}O{submore » 3} seed layer enhanced the initial ZnO growth substantially and changed the surface morphology as well as the crystallinity of the deposited ZnO films. Furthermore, the water contact angles of the ZnO films were measured, and upon ultraviolet illumination, the ZnO films on all the substrates became hydrophilic, independent of the film crystallinity.« less

A simple structural hydrazide-based gelator as a fluoride ion colorimetric sensor.

PubMed

Bai, Binglian; Ma, Jie; Wei, Jue; Song, Jianxi; Wang, Haitao; Li, Min

2014-06-07

A 4-nitrobenzohydrazide derivative, N-(3,4,5-octyloxybenzoyl)-N'-(4'-nitrobenzoyl)hydrazine (C8), was synthesized. It could form stable gels in some of the tested organic solvents. The wide-angle X-ray diffraction analysis showed that the xerogels exhibited a layered structure. SEM images revealed that the molecules self-assembled into fibrous aggregates in the xerogels. FT-IR studies confirmed that the intermolecular hydrogen bonding between C=O and N-H groups was the major driving force for the formation of self-assembling gel processes. The gel is utilized for a 'naked eye' detection of fluoride ions, through a reversible gel-sol transition, which is associated with a color change from colorless to red. An extended conjugated system formed through the phenyl group and a five-membered ring based on intramolecular hydrogen bonding between the oxygen atom near the deprotonation nitrogen atom and the other NH, which is responsible for the dramatic color change upon addition of fluoride ions.

Three-Dimensional Mapping of Microenvironmental Control of Methyl Rotational Barriers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hembree, William I; Baudry, Jerome Y

2011-01-01

Sterical (van der Waals-induced) rotational barriers of methyl groups are investigated theoretically, using ab initio and empirical force field calculations, for various three-dimensional microenvironmental conditions around the methyl group rotator of a model neopentane molecule. The destabilization (reducing methyl rotational barriers) or stabilization (increasing methyl rotational barriers) of the staggered conformation of the methyl rotator depends on a combination of microenvironmental contributions from (i) the number of atoms around the rotator, (ii) the distance between the rotator and the microenvironmental atoms, and (iii) the dihedral angle between the stator, rotator, and molecular environment around the rotator. These geometrical criteria combinemore » their respective effects in a linearly additive fashion, with no apparent cooperative effects, and their combination in space around a rotator may increase, decrease, or leave the rotator s rotational barrier unmodified. This is exemplified in a geometrical analysis of the alanine dipeptide crystal where microenvironmental effects on methyl rotators barrier of rotation fit the geometrical mapping described in the neopentane model.« less

Synthesis, crystal growth, characterization and theoretical studies of 4-aminobenzophenonium picrate

NASA Astrophysics Data System (ADS)

Aditya Prasad, A.; Muthu, K.; Rajasekar, M.; Meenatchi, V.; Meenakshisundaram, S. P.

2015-01-01

Single crystals of 4-aminobenzophenonium picrate (4ABPP) were grown by slow evaporation of a mixed solvent system methanol-acetone (1:1,v/v) containing equimolar quantities of picric acid and 4-aminobenzophenone. The proton and carbon signals are confirmed by nuclear magnetic resonance spectroscopy. The various functional groups present in the molecule are identified by FT-IR analysis. Optimized geometry, first-order molecular hyperpolarizability (β), polarizability (α), bond length, bond angles and excited state energy from theoretical UV were derived by Hartree-Fock calculations. The complete assignment of the vibrational modes for 4-aminobenzophenonium picrate was performed by the scaled quantum mechanics force field (SQMFF) methodology using potential energy distribution. Natural bond orbital (NBO) calculations were employed to study the stabilities arising from charge delocalization and intermolecular interactions of 4ABPP. The atomic charge distributions of the various atoms present in 4ABPP are obtained by Mulliken charge population analysis. The as-grown crystal is further characterized by thermal and optical absorbance studies.

Computational model for noncontact atomic force microscopy: energy dissipation of cantilever.

PubMed

Senda, Yasuhiro; Blomqvist, Janne; Nieminen, Risto M

2016-09-21

We propose a computational model for noncontact atomic force microscopy (AFM) in which the atomic force between the cantilever tip and the surface is calculated using a molecular dynamics method, and the macroscopic motion of the cantilever is modeled by an oscillating spring. The movement of atoms in the tip and surface is connected with the oscillating spring using a recently developed coupling method. In this computational model, the oscillation energy is dissipated, as observed in AFM experiments. We attribute this dissipation to the hysteresis and nonconservative properties of the interatomic force that acts between the atoms in the tip and sample surface. The dissipation rate strongly depends on the parameters used in the computational model.

Hydrogel brushes grafted from stainless steel via surface-initiated atom transfer radical polymerization for marine antifouling

NASA Astrophysics Data System (ADS)

Wang, Jingjing; Wei, Jun

2016-09-01

Crosslinked hydrogel brushes were grafted from stainless steel (SS) surfaces for marine antifouling. The brushes were prepared by surface-initiated atom transfer radical polymerization (SI-ATRP) of 2-methacryloyloxyethyl phosphorylcholine (MPC) and poly(ethylene glycol) methyl ether methacrylate (PEGMA) respectively with different fractions of crosslinker in the feed. The grafted layers prepared with different thickness were characterized by X-ray photoelectron spectroscopy (XPS), atomic force microscopy (AFM), ellipsometry and water contact angle measurements. With the increase in the fraction of crosslinker in the feed, the thickness of the grafted layer increased and the surface became smooth. All the brush-coated SS surfaces could effectively reduce the adhesion of bacteria and microalgae and settlement of barnacle cyprids, as compared to the pristine SS surface. The antifouling efficacy of the PEGMA polymer (PPEGMA)-grafted surface was higher than that of the MPC polymer (PMPC)-grafted surfaces. Furthermore, the crosslinked hydrogel brush-grafted surfaces exhibited better fouling resistance than the non-crosslinked polymer brush-grafted surfaces, and the antifouling efficacy increased with the crosslinking density. These hydrogel coatings of low toxicity and excellent anti-adhesive characteristics suggested their useful applications as environmentally friendly antifouling coatings.

Multiloop atom interferometer measurements of chameleon dark energy in microgravity

NASA Astrophysics Data System (ADS)

Chiow, Sheng-wey; Yu, Nan

2018-02-01

Chameleon field is one of the promising candidates of dark energy scalar fields. As in all viable candidate field theories, a screening mechanism is implemented to be consistent with all existing tests of general relativity. The screening effect in the chameleon theory manifests its influence limited only to the thin outer layer of a bulk object, thus producing extra forces orders of magnitude weaker than that of the gravitational force of the bulk. For pointlike particles such as atoms, the depth of screening is larger than the size of the particle, such that the screening mechanism is ineffective and the chameleon force is fully expressed on the atomic test particles. Extra force measurements using atom interferometry are thus much more sensitive than bulk mass based measurements, and indeed have placed the most stringent constraints on the parameters characterizing chameleon field. In this paper, we present a conceptual measurement approach for chameleon force detection using atom interferometry in microgravity, in which multiloop atom interferometers exploit specially designed periodic modulation of chameleon fields. We show that major systematics of the dark energy force measurements, i.e., effects of gravitational forces and their gradients, can be suppressed below all hypothetical chameleon signals in the parameter space of interest.

Comparative study of two precision overdenture attachment designs.

PubMed

Cohen, B I; Pagnillo, M; Condos, S; Deutsch, A S

1996-08-01

In this study two precision overdenture attachment designs were tested for retention--a nylon overdenture cap system and a new cap and keeper system. The new cap and keeper system was designed to reduce the time involved in replacing a cap worn by the conditions of the oral environment. Six groups were tested at two different angles and retentive failure was examined at two different angles (26 and 0 degrees). Failure was measured in pounds with a force gauge over a 2000 pull cycle. The amount of force required to remove caps for two overdenture caps and a replaced cap for the metal keeper system was determined. Two dependent variables were absolute force and relative force. Repeated measures analysis of variance (RMANOVA) was used to compare the between-subjects effects of cap and angle, and the within-subjects effect of pull. The results indicated a significant difference between cap types (p < 0.0001) with respect to the relative force required to remove the cap. There was no effect of angle. For absolute force, RMANOVA revealed a highly significant interaction between pull and cap (p < 0.0001). Thus, the way that force changed over pulls depended on which cap was used (no effect of angle). For relative force, RMANOVA revealed no interaction between pull and cap, but there was a main effect of cap type (p < 0.0001) (no effect of angle). The nylon cap design required less force for removal but showed more consistency in the force required over the course of the 2000 pulls when compared with the keeper with cap insert. The results obtained in this study were consistent with similar studies in literature.

Backscattering spectrometry device for identifying unknown elements present in a workpiece

DOEpatents

Doyle, Barney L.; Knapp, James A.

1991-01-01

A backscattering spectrometry method and device for identifying and quantifying impurities in a workpiece during processing and manufacturing of that workpiece. While the workpiece is implanted with an ion beam, that same ion beam backscatters resulting from collisions with known atoms and with impurities within the workpiece. Those ions backscatter along a predetermined scattering angle and are filtered using a self-supporting filter to stop the ions with a lower energy because they collided with the known atoms of the workpiece of a smaller mass. Those ions which pass through the filter have a greater energy resulting from impact with impurities having a greater mass than the known atoms of the workpiece. A detector counts the number and measures the energy of the ions which pass through the filter. From the energy determination and knowledge of the scattering angle, a mass calculation determines the identity, and from the number and solid angle of the scattering angle, a relative concentration of the impurity is obtained.

Nonmonotonic velocity dependence of atomic friction.

PubMed

Reimann, Peter; Evstigneev, Mykhaylo

2004-12-03

We propose a theoretical model for friction force microscopy experiments with special emphasis on the realistic description of dissipation and inertia effects. Its main prediction is a nonmonotonic dependence of the friction force upon the sliding velocity of the atomic force microscope tip relative to an atomically flat surface. The region around the force maximum can be approximately described by a universal scaling law and should be observable under experimentally realistic conditions.

Microstructural Organization of Elastomeric Polyurethanes with Siloxane-Containing Soft Segments

NASA Astrophysics Data System (ADS)

Choi, Taeyi; Weklser, Jadwiga; Padsalgikar, Ajay; Runt, James

2011-03-01

In the present study, we investigate the microstructure of two series of segmented polyurethanes (PUs) containing siloxane-based soft segments and the same hard segments, the latter synthesized from diphenylmethane diisocyanate and butanediol. The first series is synthesized using a hydroxy-terminated polydimethylsiloxane macrodiol and varying hard segment contents. The second series are derived from an oligomeric diol containing both siloxane and aliphatic carbonate species. Hard domain morphologies were characterized using tapping mode atomic force microscopy and quantitative analysis of hard/soft segment demixing was conducted using small-angle X-ray scattering. The phase transitions of all materials were investigated using DSC and dynamic mechanical analysis, and hydrogen bonding by FTIR spectroscopy.

Influence of high energy ion irradiation on fullerene derivative (PCBM) thin films

NASA Astrophysics Data System (ADS)

Sharma, Trupti; Singhal, Rahul; Vishnoi, Ritu; Lakshmi, G. B. V. S.; Biswas, S. K.

2017-04-01

The modifications produced by 55 MeV Si4+ swift heavy ion irradiation on the phenyl C61 butyric acid methyl ester (PCBM) thin films (thickness ∼ 100 nm) has been enlightened. The PCBM thin films were irradiated at 1 × 1010, 1 × 1011 and 1 × 1012 ions/cm2 fluences. After ion irradiation, the decreased optical band gap and FTIR band intensities were observed. The Raman spectroscopy reveals the damage produced by energetic ions. The morphological variation were investigated by atomic force microscopy and contact angle measurements and observed to be influenced by incident ion fluences. After 1011 ions/cm2 fluence, the overlapping of ion tracks starts and produced overlapping effects.

Three dimensional profile measurement using multi-channel detector MVM-SEM

NASA Astrophysics Data System (ADS)

Yoshikawa, Makoto; Harada, Sumito; Ito, Keisuke; Murakawa, Tsutomu; Shida, Soichi; Matsumoto, Jun; Nakamura, Takayuki

2014-07-01

In next generation lithography (NGL) for the 1x nm node and beyond, the three dimensional (3D) shape measurements such as side wall angle (SWA) and height of feature on photomask become more critical for the process control. Until today, AFM (Atomic Force Microscope), X-SEM (cross-section Scanning Electron Microscope) and TEM (Transmission Electron Microscope) tools are normally used for 3D measurements, however, these techniques require time-consuming preparation and observation. And both X-SEM and TEM are destructive measurement techniques. This paper presents a technology for quick and non-destructive 3D shape analysis using multi-channel detector MVM-SEM (Multi Vision Metrology SEM), and also reports its accuracy and precision.

Modification of a cyclo-olefin surface by radio-sterilization: is there any effect on the interaction with drug solutions?

PubMed

Barakat, Hala; Saunier, Johanna; Aymes Chodur, Caroline; Aubert, Pascal; Vigneron, Jackie; Etcheberry, Arnaud; Yagoubi, Najet

2013-11-01

A cyclo-olefin copolymer was subjected to an e-beam ionizing treatment. Two doses were studied: one corresponding to the recommended dose for the sterilization of pharmaceutical packaging (25 kGy), and a greater one to enhance the modifications caused by the treatment (150 kGy). The surface modifications were studied by X-ray photoelectron spectroscopy (XPS), contact angle measurements and atomic force microscopy (AFM). The roughness and the wettability of the surface were enhanced by the treatment. The consequences of the surface modifications on the drug interaction with the polymer were studied. Copyright © 2013 Elsevier B.V. All rights reserved.

Self-organization of gold nanoparticles on silanated surfaces.

PubMed

Kyaw, Htet H; Al-Harthi, Salim H; Sellai, Azzouz; Dutta, Joydeep

2015-01-01

The self-organization of monolayer gold nanoparticles (AuNPs) on 3-aminopropyltriethoxysilane (APTES)-functionalized glass substrate is reported. The orientation of APTES molecules on glass substrates plays an important role in the interaction between AuNPs and APTES molecules on the glass substrates. Different orientations of APTES affect the self-organization of AuNps on APTES-functionalized glass substrates. The as grown monolayers and films annealed in ultrahigh vacuum and air (600 °C) were studied by water contact angle measurements, atomic force microscopy, X-ray photoelectron spectroscopy, UV-visible spectroscopy and ultraviolet photoelectron spectroscopy. Results of this study are fundamentally important and also can be applied for designing and modelling of surface plasmon resonance based sensor applications.

Development of Tuning Fork Based Probes for Atomic Force Microscopy

NASA Astrophysics Data System (ADS)

Jalilian, Romaneh; Yazdanpanah, Mehdi M.; Torrez, Neil; Alizadeh, Amirali; Askari, Davood

2014-03-01

This article reports on the development of tuning fork-based AFM/STM probes in NaugaNeedles LLC for use in atomic force microscopy. These probes can be mounted on different carriers per customers' request. (e.g., RHK carrier, Omicron carrier, and tuning fork on a Sapphire disk). We are able to design and engineer tuning forks on any type of carrier used in the market. We can attach three types of tips on the edge of a tuning fork prong (i.e., growing Ag2Ga nanoneedles at any arbitrary angle, cantilever of AFM tip, and tungsten wire) with lengths from 100-500 μm. The nanoneedle is located vertical to the fork. Using a suitable insulation and metallic coating, we can make QPlus sensors that can detect tunneling current during the AFM scan. To make Qplus sensors, the entire quartz fork will be coated with an insulating material, before attaching the nanoneedle. Then, the top edge of one prong is coated with a thin layer of conductive metal and the nanoneedle is attached to the fork end of the metal coated prong. The metal coating provides electrical connection to the tip for tunneling current readout and to the electrodes and used to read the QPlus current. Since the amount of mass added to the fork is minimal, the resonance frequency spectrum does not change and still remains around 32.6 KHz and the Q factor is around 1,200 in ambient condition. These probes can enhance the performance of tuning fork based atomic microscopy.

Large-angle illumination STEM: Toward three-dimensional atom-by-atom imaging

DOE PAGES

Ishikawa, Ryo; Lupini, Andrew R.; Hinuma, Yoyo; ...

2014-11-26

To completely understand and control materials and their properties, it is of critical importance to determine their atomic structures in all three dimensions. Recent revolutionary advances in electron optics – the inventions of geometric and chromatic aberration correctors as well as electron source monochromators – have provided fertile ground for performing optical depth sectioning at atomic-scale dimensions. In this study we theoretically demonstrate the imaging of top/sub-surface atomic structures and identify the depth of single dopants, single vacancies and the other point defects within materials by large-angle illumination scanning transmission electron microscopy (LAI-STEM). The proposed method also allows us tomore » measure specimen properties such as thickness or three-dimensional surface morphology using observations from a single crystallographic orientation.« less

The physical demands of Olympic yacht racing.

PubMed

Mackie, H; Sanders, R; Legg, S

1999-12-01

The primary purpose of this study was to quantify the up wards forces of the feet on the hiking strap and the forces in the mainsheet of four Olympic classes of racing dinghies (Europe, Laser. Finn and 470) during realistic on-water sailing in varying wind conditions. The secondary aim of the study was to measure the joint angles adopted by the sailors and boat heel angles. The tertiary aim was to identify events and sailing conditions associated with large or patterned force production. Forces in the hiking strap and mainsheet of four classes of Olympic sailing dinghies were measured on eleven New Zealand sailors during simulated on-water racing in a range of wind conditions. Up-wind hiking strap forces reached an average of 73-87% of predicted maximal voluntary contraction (pred MVC), with peak forces exceeding 100% pred MVC. Mainsheet forces reached 25-35% pred MVC, with peak forces reaching 40-50% pred MVC. Off-wind hiking strap and mainsheet forces were considerably lower than up-wind forces. Ankle and hip joint angles increased and knee joint angles decreased with increasing wind speed during up-wind sailing. Large forces occurred in the hiking strap and mainsheet when boats reached the tops of wave during up-wind sailing in high wind speeds and when a gust of wind hit the boat. During off-wind sailing large forces were observed in the mainsheet when surfing down waves. It is recommended that the intensities and joint angles found in this study be used as a basis for the development of class specific off-water physical conditioning programmes.

Development of a force sensor using atom interferometry to constrain theories on dark matter and dark energy

NASA Astrophysics Data System (ADS)

Schlupf, Chandler; Niederriter, Robert; Bohr, Eliot; Khamis, Sami; Park, Youna; Szwed, Erik; Hamilton, Paul

2017-04-01

Atom interferometry has been used in many precision measurements such as Newton's gravitational constant, the fine structure constant, and tests of the equivalence principle. We will perform atom interferometry in an optical lattice to measure the force felt by an atom due to a test mass in search of new forces suggested by dark matter and dark energy theories. We will be developing a new apparatus using laser-cooled ytterbium to continuously measure this force by observing their Bloch oscillations. Interfering atoms in an optical lattice allows continuous measurements in a small volume over a long period of time, enabling our device to be sensitive to time-varying forces while minimizing vibrational noise. We present the details of this experiment and the progress on it thus far.

Concept for room temperature single-spin tunneling force microscopy with atomic spatial resolution

NASA Astrophysics Data System (ADS)

Payne, Adam

A study of a force detected single-spin magnetic resonance measurement concept with atomic spatial resolution is presented. The method is based upon electrostatic force detection of spin-selection rule controlled single electron tunneling between two electrically isolated paramagnetic states. Single-spin magnetic resonance detection is possible by measuring the force detected tunneling charge noise on and off spin resonance. Simulation results of this charge noise, based upon physical models of the tunneling and spin physics, are directly compared to measured atomic force microscopy (AFM) system noise. The results show that the approach could provide single-spin measurement of electrically isolated defect states with atomic spatial resolution at room temperature.

Atomic-resolution single-spin magnetic resonance detection concept based on tunneling force microscopy

NASA Astrophysics Data System (ADS)

Payne, A.; Ambal, K.; Boehme, C.; Williams, C. C.

2015-05-01

A study of a force detected single-spin magnetic resonance measurement concept with atomic spatial resolution is presented. The method is based upon electrostatic force detection of spin-selection rule controlled single-electron tunneling between two electrically isolated paramagnetic states. Single-spin magnetic resonance detection is possible by measuring the force detected tunneling charge noise on and off spin resonance. Simulation results of this charge noise, based upon physical models of the tunneling and spin physics, are directly compared to measured atomic force microscopy system noise. The results show that the approach could provide single-spin measurement of electrically isolated qubit states with atomic spatial resolution at room temperature.

Surface Biology of DNA by Atomic Force Microscopy

NASA Astrophysics Data System (ADS)

Hansma, Helen G.

2001-10-01

The atomic force microscope operates on surfaces. Since surfaces occupy much of the space in living organisms, surface biology is a valid and valuable form of biology that has been difficult to investigate in the past owing to a lack of good technology. Atomic force microscopy (AFM) of DNA has been used to investigate DNA condensation for gene therapy, DNA mapping and sizing, and a few applications to cancer research and to nanotechnology. Some of the most exciting new applications for atomic force microscopy of DNA involve pulling on single DNA molecules to obtain measurements of single-molecule mechanics and thermodynamics.

Evidence for non-conservative current-induced forces in the breaking of Au and Pt atomic chains.

PubMed

Sabater, Carlos; Untiedt, Carlos; van Ruitenbeek, Jan M

2015-01-01

This experimental work aims at probing current-induced forces at the atomic scale. Specifically it addresses predictions in recent work regarding the appearance of run-away modes as a result of a combined effect of the non-conservative wind force and a 'Berry force'. The systems we consider here are atomic chains of Au and Pt atoms, for which we investigate the distribution of break down voltage values. We observe two distinct modes of breaking for Au atomic chains. The breaking at high voltage appears to behave as expected for regular break down by thermal excitation due to Joule heating. However, there is a low-voltage breaking mode that has characteristics expected for the mechanism of current-induced forces. Although a full comparison would require more detailed information on the individual atomic configurations, the systems we consider are very similar to those considered in recent model calculations and the comparison between experiment and theory is very encouraging for the interpretation we propose.

Phase modulation atomic force microscope with true atomic resolution

NASA Astrophysics Data System (ADS)

Fukuma, Takeshi; Kilpatrick, Jason I.; Jarvis, Suzanne P.

2006-12-01

We have developed a dynamic force microscope (DFM) working in a novel operation mode which is referred to as phase modulation atomic force microscopy (PM-AFM). PM-AFM utilizes a fixed-frequency excitation signal to drive a cantilever, which ensures stable imaging even with occasional tip crash and adhesion to the surface. The tip-sample interaction force is detected as a change of the phase difference between the cantilever deflection and excitation signals and hence the time response is not influenced by the Q factor of the cantilever. These features make PM-AFM more suitable for high-speed imaging than existing DFM techniques such as amplitude modulation and frequency modulation atomic force microscopies. Here we present the basic principle of PM-AFM and the theoretical limit of its performance. The design of the developed PM-AFM is described and its theoretically limited noise performance is demonstrated. Finally, we demonstrate the true atomic resolution imaging capability of the developed PM-AFM by imaging atomic-scale features of mica in water.

Biomechanical effects of humeral neck-shaft angle and subscapularis integrity in reverse total shoulder arthroplasty.

PubMed

Oh, Joo Han; Shin, Sang-Jin; McGarry, Michelle H; Scott, Jonathan H; Heckmann, Nathanael; Lee, Thay Q

2014-08-01

The variability in functional outcomes and the occurrence of scapular notching and instability after reverse total shoulder arthroplasty remain problems. The objectives of this study were to measure the effect of reverse humeral component neck-shaft angle on impingement-free range of motion, abduction moment, and anterior dislocation force and to evaluate the effect of subscapularis loading on dislocation force. Six cadaveric shoulders were tested with 155°, 145°, and 135° reverse shoulder humeral neck-shaft angles. The adduction angle at which bone contact occurred and the internal and external rotational impingement-free range of motion angles were measured. Glenohumeral abduction moment was measured at 0° and 30° of abduction, and anterior dislocation forces were measured at 30° of internal rotation, 0°, and 30° of external rotation with and without subscapularis loading. Adduction deficit angles for 155°, 145°, and 135° neck-shaft angle were 2° ± 5° of abduction, 7° ± 4° of adduction, and 12° ± 2° of adduction (P < .05). Impingement-free angles of humeral rotation and abduction moments were not statistically different between the neck-shaft angles. The anterior dislocation force was significantly higher for the 135° neck-shaft angle at 30° of external rotation and significantly higher for the 155° neck-shaft angle at 30° of internal rotation (P < .01). The anterior dislocation forces were significantly higher when the subscapularis was loaded (P < .01). The 155° neck-shaft angle was more prone to scapular bone contact during adduction but was more stable at the internally rotated position, which was the least stable humeral rotation position. Subscapularis loading gave further anterior stability with all neck-shaft angles at all positions. Published by Mosby, Inc.

Single-molecule force spectroscopy: optical tweezers, magnetic tweezers and atomic force microscopy

PubMed Central

Neuman, Keir C.; Nagy, Attila

2012-01-01

Single-molecule force spectroscopy has emerged as a powerful tool to investigate the forces and motions associated with biological molecules and enzymatic activity. The most common force spectroscopy techniques are optical tweezers, magnetic tweezers and atomic force microscopy. These techniques are described and illustrated with examples highlighting current capabilities and limitations. PMID:18511917

Optimization of classical nonpolarizable force fields for OH(-) and H3O(+).

PubMed

Bonthuis, Douwe Jan; Mamatkulov, Shavkat I; Netz, Roland R

2016-03-14

We optimize force fields for H3O(+) and OH(-) that reproduce the experimental solvation free energies and the activities of H3O(+) Cl(-) and Na(+) OH(-) solutions up to concentrations of 1.5 mol/l. The force fields are optimized with respect to the partial charge on the hydrogen atoms and the Lennard-Jones parameters of the oxygen atoms. Remarkably, the partial charge on the hydrogen atom of the optimized H3O(+) force field is 0.8 ± 0.1|e|--significantly higher than the value typically used for nonpolarizable water models and H3O(+) force fields. In contrast, the optimal partial charge on the hydrogen atom of OH(-) turns out to be zero. Standard combination rules can be used for H3O(+) Cl(-) solutions, while for Na(+) OH(-) solutions, we need to significantly increase the effective anion-cation Lennard-Jones radius. While highlighting the importance of intramolecular electrostatics, our results show that it is possible to generate thermodynamically consistent force fields without using atomic polarizability.

Biomechanical analysis of the single‐leg decline squat

PubMed Central

Zwerver, J; Bredeweg, S W; Hof, A L

2007-01-01

Background The single‐leg squat on a 25° decline board has been described as a clinical assessment tool and as a rehabilitation exercise for patients with patellar tendinopathy. Several assumptions have been made about its working mechanism on patellar load and patellofemoral forces, but these are not substantiated by biomechanical evaluations. Aim To investigate knee moment and patellofemoral contact force as a function of decline angle in the single‐leg squat. Methods Five subjects performed single‐leg eccentric squats at decline angles of 0°, 5°, 10°, 15°, 20° and 25° (with/without a backpack of 10 kg), and 30° on a board that was placed over a forceplate. Kinematic and forceplate data were recorded by the Optotrak system. Joint moments of ankle, knee and hip were calculated by two‐dimensional inverse dynamics. Results Knee moment increased by 40% at decline angles of 15° and higher, whereas hip and ankle moment decreased. Maximum knee and ankle angles increased with steeper decline. With a 10 kg backpack at 25° decline, the knee moment was 23% higher than unloaded. Both patellar tendon and patellofemoral forces increased with higher decline angles, but beyond 60°, the patellofemoral force rose steeper than the tendon force. Conclusions All single‐leg squats at decline angles >15° result in 40% increase in maximum patellar tendon force. In knee flexions >60°, patellofemoral forces increase more than patellar tendon forces. Higher tendon load can be achieved by the use of a backpack with extra weight. PMID:17224441

Dislocations and charge density distributions of {gamma} phase in Ti47.5Al2.5V deformed at room temperature and 400 {degree}C

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhu, J.; Gao, Y.; Miao, Y.

The observations on quantity and configuration of dislocations by TEM conventional diffraction contrast method as well as the determinations of the electron charge density distributions by the quantitative electron crystallography method in Ti47.5Al2.5V deformed at 400 C and room temperature (R.T.) have been carried out. The metallic bonding between Al-Al or Ti-Ti atom pair along {l_angle}110] and Ti-Ti along {l_angle}112] direction is strengthened; while the metallic bonding between Ti-Al atom pair both along {l_angle}101] and {l_angle}121] direction is weakened at 400 C. The quantities of a/2{l_angle}110], a/2{l_angle}112] and dissociated a{l_angle}101] (a[101]{yields}a/2[1{bar 1}0] + a/3[112] + SISF + a/6[112]) dislocations aremore » increased at 400 C, compared with that at R. T.. The a/2 {l_angle}121] super dislocations have not been seen both at 400 C and R.T.« less

AFM Study of Surface Nanobubbles on Binary Self-Assembled Monolayers on Ultraflat Gold with Identical Macroscopic Static Water Contact Angles and Different Terminal Functional Groups.

PubMed

Song, Bo; Chen, Kun; Schmittel, Michael; Schönherr, Holger

2016-11-01

All experimental findings related to surface nanobubbles, such as their pronounced stability and the striking differences of macroscopic and apparent nanoscopic contact angles, need to be addressed in any theory or model of surface nanobubbles. In this work we critically test a recent explanation of surface nanobubble stability and their consequences and contrast this with previously proposed models. In particular, we elucidated the effect of surface chemical composition of well-controlled solid-aqueous interfaces of identical roughness and defect density on the apparent nanoscopic contact angles. Expanding on a previous atomic force microscopy (AFM) study on the systematic variation of the macroscopic wettability using binary self-assembled monolayers (SAMs) on ultraflat template stripped gold (TSG), we assessed here the effect of different surface chemical composition for macroscopically identical static water contact angles. SAMs on TSG with a constant macroscopic water contact angle of 81 ± 2° were obtained by coadsorption of a methyl-terminated thiol and a second thiol with different terminal functional groups, including hydroxy, amino, and carboxylic acid groups. In addition, surface nanobubbles formed by entrainment of air on SAMs of a bromoisobutyrate-terminated thiol were analyzed by AFM. Despite the widely differing surface potentials and different functionality, such as hydrogen bond acceptor or donor, and different dipole moments and polarizability, the nanoscopic contact angles (measured through the condensed phase and corrected for AFM tip broadening effects) were found to be 145 ± 10° for all surfaces. Hence, different chemical functionalities at identical macroscopic static water contact angle do not noticeably influence the apparent nanoscopic contact angle of surface nanobubbles. This universal contact angle is in agreement with recent models that rely on contact line pinning and the equilibrium of gas outflux due to the Laplace pressure and gas influx due to gas oversaturation in the aqueous medium.

Force of resistance to pipeline pulling in plane and volumetrically curved wells

NASA Astrophysics Data System (ADS)

Toropov, V. S.; Toropov, S. Yu; Toropov, E. S.

2018-05-01

A method has been developed for calculating the component of the pulling force of a pipeline, arising from the well curvature in one or several planes, with the assumption that the pipeline is ballasted by filling with water or otherwise until zero buoyancy in the drilling mud is reached. This paper shows that when calculating this force, one can neglect the effect of sections with zero curvature. In the other case, if buoyancy of the pipeline is other than zero, the resistance force in the curvilinear sections should be calculated taking into account the difference between the normal components of the buoyancy force and weight. In the paper, it is proved that without taking into account resistance forces from the viscosity of the drilling mud, if buoyancy of the pipeline is zero, the total resistance force is independent of the length of the pipe and is determined by the angle equal to the sum of the entry angle and the exit angle of the pipeline to the day surface. For the case of the well curvature in several planes, it is proposed to perform the calculation of such volumetrically curved well by the central angle of the well profile. Analytical dependences are obtained that allow calculating the pulling force for well profiles with a variable curvature radius, i.e. at different angles of deviation between the drill pipes along the well profile.

Comparative study of sub-micrometer polymeric structures: Dot-arrays, linear and crossed gratings generated by UV laser based two-beam interference, as surfaces for SPR and AFM based bio-sensing

NASA Astrophysics Data System (ADS)

Csete, M.; Sipos, Á.; Kőházi-Kis, A.; Szalai, A.; Szekeres, G.; Mathesz, A.; Csákó, T.; Osvay, K.; Bor, Zs.; Penke, B.; Deli, M. A.; Veszelka, Sz.; Schmatulla, A.; Marti, O.

2007-12-01

Two-dimensional gratings are generated on poly-carbonate films spin-coated onto thin gold-silver bimetallic layers by two-beam interference method. Sub-micrometer periodic polymer dots and stripes are produced illuminating the poly-carbonate surface by p- and s-polarized beams of a frequency quadrupled Nd:YAG laser, and crossed gratings are generated by rotating the substrates between two sequential treatments. It is shown by pulsed force mode atomic force microscopy that the mean value of the adhesion is enhanced on the dot-arrays and on the crossed gratings. The grating-coupling on the two-dimensional structures results in double peaks on the angle dependent resonance curves of the surface plasmons excited by frequency doubled Nd:YAG laser. The comparison of the resonance curves proves that a surface profile ensuring minimal undirected scattering is required to optimize the grating-coupling, in addition to the minimal modulation amplitude, and to the optimal azimuthal orientation. The secondary minima are the narrowest in presence of linear gratings on multi-layers having optimized composition, and on crossed structures consisting of appropriately oriented polymer stripes. The large coupling efficiency and adhesion result in high detection sensitivity on the crossed gratings. Bio-sensing is realized by monitoring the rotated-crossed grating-coupled surface plasmon resonance curves, and detecting the chemical heterogeneity by tapping-mode atomic force microscopy. The interaction of Amyloid-β peptide, a pathogenetic factor in Alzheimer disease, with therapeutical molecules is demonstrated.

Hierarchical atom type definitions and extensible all-atom force fields.

PubMed

Jin, Zhao; Yang, Chunwei; Cao, Fenglei; Li, Feng; Jing, Zhifeng; Chen, Long; Shen, Zhe; Xin, Liang; Tong, Sijia; Sun, Huai

2016-03-15

The extensibility of force field is a key to solve the missing parameter problem commonly found in force field applications. The extensibility of conventional force fields is traditionally managed in the parameterization procedure, which becomes impractical as the coverage of the force field increases above a threshold. A hierarchical atom-type definition (HAD) scheme is proposed to make extensible atom type definitions, which ensures that the force field developed based on the definitions are extensible. To demonstrate how HAD works and to prepare a foundation for future developments, two general force fields based on AMBER and DFF functional forms are parameterized for common organic molecules. The force field parameters are derived from the same set of quantum mechanical data and experimental liquid data using an automated parameterization tool, and validated by calculating molecular and liquid properties. The hydration free energies are calculated successfully by introducing a polarization scaling factor to the dispersion term between the solvent and solute molecules. © 2015 Wiley Periodicals, Inc. © 2015 Wiley Periodicals, Inc.

Subatomic-scale force vector mapping above a Ge(001) dimer using bimodal atomic force microscopy

NASA Astrophysics Data System (ADS)

Naitoh, Yoshitaka; Turanský, Robert; Brndiar, Ján; Li, Yan Jun; Štich, Ivan; Sugawara, Yasuhiro

2017-07-01

Probing physical quantities on the nanoscale that have directionality, such as magnetic moments, electric dipoles, or the force response of a surface, is essential for characterizing functionalized materials for nanotechnological device applications. Currently, such physical quantities are usually experimentally obtained as scalars. To investigate the physical properties of a surface on the nanoscale in depth, these properties must be measured as vectors. Here we demonstrate a three-force-component detection method, based on multi-frequency atomic force microscopy on the subatomic scale and apply it to a Ge(001)-c(4 × 2) surface. We probed the surface-normal and surface-parallel force components above the surface and their direction-dependent anisotropy and expressed them as a three-dimensional force vector distribution. Access to the atomic-scale force distribution on the surface will enable better understanding of nanoscale surface morphologies, chemical composition and reactions, probing nanostructures via atomic or molecular manipulation, and provide insights into the behaviour of nano-machines on substrates.

Van der Waals interactions and the limits of isolated atom models at interfaces

PubMed Central

Kawai, Shigeki; Foster, Adam S.; Björkman, Torbjörn; Nowakowska, Sylwia; Björk, Jonas; Canova, Filippo Federici; Gade, Lutz H.; Jung, Thomas A.; Meyer, Ernst

2016-01-01

Van der Waals forces are among the weakest, yet most decisive interactions governing condensation and aggregation processes and the phase behaviour of atomic and molecular matter. Understanding the resulting structural motifs and patterns has become increasingly important in studies of the nanoscale regime. Here we measure the paradigmatic van der Waals interactions represented by the noble gas atom pairs Ar–Xe, Kr–Xe and Xe–Xe with a Xe-functionalized tip of an atomic force microscope at low temperature. Individual rare gas atoms were fixed at node sites of a surface-confined two-dimensional metal–organic framework. We found that the magnitude of the measured force increased with the atomic radius, yet detailed simulation by density functional theory revealed that the adsorption induced charge redistribution strengthened the van der Waals forces by a factor of up to two, thus demonstrating the limits of a purely atomic description of the interaction in these representative systems. PMID:27174162

Taking Nanomedicine Teaching into Practice with Atomic Force Microscopy and Force Spectroscopy

ERIC Educational Resources Information Center

Carvalho, Filomena A.; Freitas, Teresa; Santos, Nuno C.

2015-01-01

Atomic force microscopy (AFM) is a useful and powerful tool to study molecular interactions applied to nanomedicine. The aim of the present study was to implement a hands-on atomic AFM course for graduated biosciences and medical students. The course comprises two distinct practical sessions, where students get in touch with the use of an atomic…

The influence of magnetic field on the cold neutral medium mass fraction and its alignment with density structures

NASA Astrophysics Data System (ADS)

Villagran, M. A.; Gazol, A.

2018-06-01

To contribute to the understanding of the magnetic field's influence on the segregation of cold neutral medium (CNM) in the solar neighbourhood we analyse magnetohydrodynamic simulations that include the main physical characteristics of the local neutral atomic interstellar medium. The simulations have a continuous solenoidal Fourier forcing in a periodic box of 100 pc per side and an initial uniform magnetic field (B_0) with intensities ranging between ˜0.4 and ˜8 μG. Our main results are as follows. (i) The CNM mass fraction diminishes with the increase in magnetic field intensity. (ii) There is a preferred alignment between CNM structures and B in all our B0 range but the preference weakens as B0 increases. It is worth noticing that this preference is also present in two-dimensional projections making an extreme angle (0 or π / 2) with respect to B_0 and it is only lost for the strongest magnetic field when the angle of projection is perpendicular to B_0. (iii) The aforementioned results are prevalent despite the inclusion of self-gravity in our continuously forced simulations with a mean density similar to the average value of the solar neighbourhood. (iv) Given a fixed B0 and slightly higher mean densities, up to double, the effects of self-gravity are still not qualitatively significant.

Cornering characteristics of the main-gear tire of the space shuttle orbiter

NASA Technical Reports Server (NTRS)

Daugherty, Robert H.; Stubbs, Sandy M.; Robinson, Martha P.

1988-01-01

An experimental investigation was conducted at the NASA Langley Research Center to study the effects of various vertical load and yaw angle conditions on the cornering behavior of the Space Shuttle Orbiter main gear tire. Measured parameters included side and drag force, side and drag force coefficients, aligning torque, and overturning torque. Side force coefficient was found to increase as yaw angle was increased, but decreased as the vertical load was increased. Drag force was found to increase as vertical load was increased at constant yaw angles. Aligning torque measurements indicated that the tire is stable in yaw.

Densification and Devitrification of Fused Silica Induced by Ballistic Impact: A Computational Investigation

DTIC Science & Technology

2015-03-25

lime glass, the polyhedron -center atoms are all silicon and each silicon atom is surrounded by four oxygen atoms (while each oxygen atom is connected...of metallic force-field functions (in the pure metallic environment) within the force-field function database used in the present work. Consequently

Balancing the Interactions of Ions, Water, and DNA in the Drude Polarizable Force Field

PubMed Central

2015-01-01

Recently we presented a first-generation all-atom Drude polarizable force field for DNA based on the classical Drude oscillator model, focusing on optimization of key dihedral angles followed by extensive validation of the force field parameters. Presently, we describe the procedure for balancing the electrostatic interactions between ions, water, and DNA as required for development of the Drude force field for DNA. The proper balance of these interactions is shown to impact DNA stability and subtler conformational properties, including the conformational equilibrium between the BI and BII states, and the A and B forms of DNA. The parametrization efforts were simultaneously guided by gas-phase quantum mechanics (QM) data on small model compounds and condensed-phase experimental data on the hydration and osmotic properties of biologically relevant ions and their solutions, as well as theoretical predictions for ionic distribution around DNA oligomer. In addition, fine-tuning of the internal base parameters was performed to obtain the final DNA model. Notably, the Drude model is shown to more accurately reproduce counterion condensation theory predictions of DNA charge neutralization by the condensed ions as compared to the CHARMM36 additive DNA force field, indicating an improved physical description of the forces dictating the ionic solvation of DNA due to the explicit treatment of electronic polarizability. In combination with the polarizable DNA force field, the availability of Drude polarizable parameters for proteins, lipids, and carbohydrates will allow for simulation studies of heterogeneous biological systems. PMID:24874104

Quantitative force measurements in liquid using frequency modulation atomic force microscopy

NASA Astrophysics Data System (ADS)

Uchihashi, Takayuki; Higgins, Michael J.; Yasuda, Satoshi; Jarvis, Suzanne P.; Akita, Seiji; Nakayama, Yoshikazu; Sader, John E.

2004-10-01

The measurement of short-range forces with the atomic force microscope (AFM) typically requires implementation of dynamic techniques to maintain sensitivity and stability. While frequency modulation atomic force microscopy (FM-AFM) is used widely for high-resolution imaging and quantitative force measurements in vacuum, quantitative force measurements using FM-AFM in liquids have proven elusive. Here we demonstrate that the formalism derived for operation in vacuum can also be used in liquids, provided certain modifications are implemented. To facilitate comparison with previous measurements taken using surface forces apparatus, we choose a model system (octamethylcyclotetrasiloxane) that is known to exhibit short-ranged structural ordering when confined between two surfaces. Force measurements obtained are found to be in excellent agreement with previously reported results. This study therefore establishes FM-AFM as a powerful tool for the quantitative measurement of forces in liquid.

Enhanced human bone marrow mesenchymal stem cell functions on cathodic arc plasma-treated titanium

PubMed Central

Zhu, Wei; Teel, George; O’Brien, Christopher M; Zhuang, Taisen; Keidar, Michael; Zhang, Lijie Grace

2015-01-01

Surface modification of titanium for use in orthopedics has been explored for years; however, an ideal method of integrating titanium with native bone is still required to this day. Since human bone cells directly interact with nanostructured extracellular matrices, one of the most promising methods of improving titanium’s osseointegration involves inducing bio-mimetic nanotopography to enhance cell–implant interaction. In this regard, we explored an approach to functionalize the surface of titanium by depositing a thin film of textured titanium nanoparticles via a cathodic arc discharge plasma. The aim is to improve human bone marrow mesenchymal stem cell (MSC) attachment and differentiation and to reduce deleterious effects of more complex surface modification methods. Surface functionalization was analyzed by scanning electron microscopy, atomic force microscopy, contact angle testing, and specific protein adsorption. Scanning electron microscopy and atomic force microscopy examination demonstrate the deposition of titanium nanoparticles and the surface roughness change after coating. The specific fibronectin adsorption was enhanced on the modified titanium surface that associates with the improved hydrophilicity. MSC adhesion and proliferation were significantly promoted on the nanocoated surface. More importantly, compared to bare titanium, greater production of total protein, deposition of calcium mineral, and synthesis of alkaline phosphatase were observed from MSCs on nanocoated titanium after 21 days. The method described herein presents a promising alternative method for inducing more cell favorable nanosurface for improved orthopedic applications. PMID:26677327

Enhanced human bone marrow mesenchymal stem cell functions on cathodic arc plasma-treated titanium.

PubMed

Zhu, Wei; Teel, George; O'Brien, Christopher M; Zhuang, Taisen; Keidar, Michael; Zhang, Lijie Grace

2015-01-01

Surface modification of titanium for use in orthopedics has been explored for years; however, an ideal method of integrating titanium with native bone is still required to this day. Since human bone cells directly interact with nanostructured extracellular matrices, one of the most promising methods of improving titanium's osseointegration involves inducing bio-mimetic nanotopography to enhance cell-implant interaction. In this regard, we explored an approach to functionalize the surface of titanium by depositing a thin film of textured titanium nanoparticles via a cathodic arc discharge plasma. The aim is to improve human bone marrow mesenchymal stem cell (MSC) attachment and differentiation and to reduce deleterious effects of more complex surface modification methods. Surface functionalization was analyzed by scanning electron microscopy, atomic force microscopy, contact angle testing, and specific protein adsorption. Scanning electron microscopy and atomic force microscopy examination demonstrate the deposition of titanium nanoparticles and the surface roughness change after coating. The specific fibronectin adsorption was enhanced on the modified titanium surface that associates with the improved hydrophilicity. MSC adhesion and proliferation were significantly promoted on the nanocoated surface. More importantly, compared to bare titanium, greater production of total protein, deposition of calcium mineral, and synthesis of alkaline phosphatase were observed from MSCs on nanocoated titanium after 21 days. The method described herein presents a promising alternative method for inducing more cell favorable nanosurface for improved orthopedic applications.

Synergistic effect of polyaniline coverage and surface microstructure on the inhibition of Pseudomonas aeruginosa biofilm formation.

PubMed

Gallarato, L A; Mulko, L E; Dardanelli, M S; Barbero, C A; Acevedo, D F; Yslas, E I

2017-02-01

Biofilm Formation is a survival strategy for microorganisms to adapt to their environment. Microbial cells in biofilm become tolerant and resistant to antibiotics and immune responses, increasing the difficulties for the clinical treatment of microbial infections. The surface chemistry and the micro/nano-topography of solid interfaces play a major role in mediating microorganism activity and adhesion. The effect of the surface chemical composition and topography on the adhesion and viability of Pseudomonas aeruginosa was studied. Polymeric (polyethylene terephthalate) surfaces were covered with a conducting polymer (polyaniline, PANI) film by in-situ polymerization and microstructured by Direct Laser Interference Patterning (DLIP). The viability of Pseudomonas aeruginosa on the different surfaces was investigated. The physicochemical properties of the surfaces were characterized by water contact angle measurements, scanning electron microscopy and atomic force microscopy. Bacterial biofilms were imaged by atomic force and scanning electron microscopies. The bacterial viability decreased on PANI compared with the substrate (polyethylene terephthalate) and it decreased even more upon micro-structuring the PANI films. In addition, the biofilm reduction could be improved using polymers with different chemical composition and/or the same polymer with different topographies. Both methods presented diminish the bacterial attachment and biofilm formation. These findings present a high impact related to materials for biomedical engineer applications regarding medical devices, as prostheses or catheters. Copyright © 2016 Elsevier B.V. All rights reserved.

Flight Simulation of a 3 gram Autonomous Glider

DTIC Science & Technology

2006-05-24

are referred to as S(t) and Sdot(t), respectively. The rotational direction is in a 4 element vector q(t), a quaternion that captures the 3 degrees... angles of attack from 30º to -30º, and the lift and drag forces were measured at each angle . Figure 3 shows the results of these measurements. As...expected, within a certain range the lift forces vary roughly linearly versus angle of attack. The drag forces increase more dramatically as one

Performance characteristics of the Kin-Com dynamometer.

PubMed

Mayhew, T P; Rothstein, J M; Finucane, S D; Lamb, R L

1994-11-01

The purpose of this study was to assess the performance characteristics of a Kin-Com dynamometer (model #500-11) under controlled conditions. Comparisons were made between measurements of force, angle, and velocity obtained from the Kin-Com and measurements acquired from an external recording system of known weights, angles, and user-set velocities. The strength of the linear relationships between measurements obtained with the different recording systems was analyzed using a coefficient of determination (r2). An intraclass correlation coefficient (ICC[2,1]) was used to examine the reliability of the force, angle, and velocity measurements obtained with each recording system on 2 different days. In all conditions, the coefficient of determination for the force, angle, and velocity comparisons was above .99. The ICC for between-day comparisons for all force, angle, and velocity measurements was above .99. Our results indicate that the static measurements of force and angle that are necessary for use in the gravity-correction procedure and isometric testing are accurate and replicable between days. The Kin-Com dynamometer's control system regulating lever arm velocity is also accurate and replicable under a no-load condition. It was ascertained during the velocity testing that the use of any acceleration and deceleration mode other than "high" resulted in a loss of excursion of the lever arm.

Direct Writing of Graphene-based Nanoelectronics via Atomic Force Microscopy

DTIC Science & Technology

2012-05-07

To) 07-05-2012 4. TITLE AND SUBTITLE 5a. CONTRACT NUMBER Direct Writing of Graphene -based Nanoelectronics via Atomic Force Microscopy 5b. GRANT...ABSTRACT This project employs direct writing with an atomic force microscope (AFM) to fabricate simple graphene -based electronic components like resistors...and transistors at nanometer-length scales. The goal is to explore their electrical properties for graphene -based electronics. Conducting

Radical Chemistry and Charge Manipulation with an Atomic Force Microscope

NASA Astrophysics Data System (ADS)

Gross, Leo

The fuctionalization of tips by atomic manipulation dramatically increased the resolution of atomic force microscopy (AFM). The combination of high-resolution AFM with atomic manipulation now offers the unprecedented possibility to custom-design individual molecules by making and breaking bonds with the tip of the microscope and directly characterizing the products on the atomic scale. We recently applied this technique to generate and study reaction intermediates and to investigate chemical reactions trigged by atomic manipulation. We formed diradicals by dissociating halogen atoms and then reversibly triggered ring-opening and -closing reactions via atomic manipulation, allowing us to switch and control the molecule's reactivity, magnetic and optical properties. Additional information about charge states and charge distributions can be obtained by Kelvin probe force spectroscopy. On multilayer insulating films we investigated single-electron attachment, detachment and transfer between individual molecules. EU ERC AMSEL (682144), EU project PAMS (610446).

Angle-resolved Auger electron spectra induced by neon ion impact on aluminum

NASA Technical Reports Server (NTRS)

Pepper, S. V.; Aron, P. R.

1986-01-01

Auger electron emission from aluminum bombarded with 1 to 5 keV neon ions was studied by angle-resolved electron spectroscopy. The position and shape of the spectral features depended on the incident ion energy, angle of ion incidence, and electron take-off angle with respect to the aluminum surface. These spectral dependencies were interpreted in terms of the Doppler shift given to the Auger electron velocity by the excited atom ejected into the vacuum. For oblique ion incidence it is concluded that a flux of high energy atoms are ejected in a direction close to the projection of the ion beam on the target surface. In addition, a new spectral feature was found and identified as due to Auger emission from excited neon in the aluminum matrix.

Surface modification of EPDM rubber by plasma treatment.

PubMed

Grythe, Kai Frode; Hansen, Finn Knut

2006-07-04

The effect of argon, oxygen, and nitrogen plasma treatment of solvent cast EPDM rubber films has been investigated by means of atomic force microscopy (AFM), X-ray photoelectron spectroscopy (XPS), and surface energy measurements. Plasma treatment leads to changes in the surface energy from 25 to 70 mN/m. Treatment conditions influenced both the changes in surface energy and the stability, and it became more difficult to obtain good contact angle measurements after longer (> ca. 4 min) treatment times, probably because of an increasingly uneven surface structure. XPS analyses revealed that up to 20 at. % oxygen can be easily incorporated and that variations of approximately 5% can be controlled by the plasma conditions. Oxygen was mainly found in hydroxyl groups, but also as carbonyl and carboxyl. XPS analyses showed more stable surfaces than expected from contact angles, probably because XPS analysis is less surface sensitive than contact angle measurements. AFM measurements revealed different surface structures with the three gases. The surface roughness increased generally with treatment time, and dramatic changes could be observed at longer times. At short times, surface energy changes were much faster than the changes in surface structure, showing that plasma treatment conditions can be utilized to tailor both surface energies and surface structure of EPDM rubber.

Crystallography and Molecular Arrangement of Polymorphic Monolayer J-Aggregates of a Cyanine Dye: Multiangle Polarized Light Fluorescence Optical Microscopy Study.

PubMed

Prokhorov, Valery V; Pozin, Sergey I; Perelygina, Olga M; Mal'tsev, Eugene I

2018-04-24

The molecular orientation in monolayer J-aggregates of 3,3-di(γ-sulfopropyl)-5,5-dichlorotiamonomethinecyanine dye has been precisely estimated using improved linear polarization measurements in the fluorescence microscope in which a multiangle set of polarization data is obtained using sample rotation. The estimated molecular orientation supplemented with the previously established crystallographic constraints based on the analysis of the well-developed two-dimensional J-aggregate shapes unambiguously indicate the staircase type of molecular arrangement for striplike J-aggregates with the staircases oriented along strips. The molecular transition dipoles are inclined at an angle of ∼25° to the strip direction, whereas the characteristic strip vertex angle ∼45° is formed by the [100] and [1-10] directions of the monoclinic unit cell. Measurements of the geometry of partially unwound tubes and their polarization properties support the model of tube formation by close-packed helical winding of flexible monolayer strips. In the tubes, the long molecular axes are oriented at a small angle in the range of 5-15° to the normal to the tube axis providing low bending energy. At a nanoscale, high-resolution atomic force microscopy imaging of J-aggregate monolayers reveals a complex quasi-one-dimensional organization.

Plasmonic properties of gold nanoparticles on silicon substrates: Understanding Fano-like spectra observed in reflection

NASA Astrophysics Data System (ADS)

Bossard-Giannesini, Léo; Cruguel, Hervé; Lacaze, Emmanuelle; Pluchery, Olivier

2016-09-01

Gold nanoparticles (AuNPs) are known for their localized surface plasmon resonance (LSPR) that can be measured with UV-visible spectroscopy. AuNPs are often deposited on silicon substrates for various applications, and the LSPR is measured in reflection. In this case, optical spectra are measured by surface differential reflectance spectroscopy (SDRS) and the absorbance exhibits a negative peak. This article studies both experimentally and theoretically on the single layers of 16 nm diameter spherical gold nanoparticles (AuNPs) grafted on silicon. The morphology and surface density of AuNPs were investigated by atomic force microscopy (AFM). The plasmon response in transmission on the glass substrate and in reflection on the silicon substrate is described by an analytical model based on the Fresnel equations and the Maxwell-Garnett effective medium theory (FMG). The FMG model shows a strong dependence to the incidence angle of the light. At low incident angles, the peak appears negatively with a shallow intensity, and at angles above 30°, the usual positive shape of the plasmon is retrieved. The relevance of the FMG model is compared to the Mie theory within the dipolar approximation. We conclude that no Fano effect is responsible for this derivative shape. An easy-to-use formula is derived that agrees with our experimental data.

Tailoring the optical and hydrophobic property of zinc oxide nanorod by coating with amorphous graphene

NASA Astrophysics Data System (ADS)

Pahari, D.; Das, N. S.; Das, B.; Chattopadhyay, K. K.; Banerjee, D.

2016-09-01

Zinc oxide (ZnO) nanorods were synthesized at room temperature on potassium permanganate activated silicon and glass substrate by simple chemical method using zinc acetate as precursor. To modify the surface energy of the as prepared ZnO thin films the samples were coated with amorphous graphene (a-G) synthesized by un-zipping of chemically synthesized amorphous carbon nanotubes (a-CNTs). All the pure and coated samples were characterized by x-ray diffraction, field emission scanning electron microscope, Raman spectroscopy, and Fourier transformed infrared spectroscopy. The roughness analysis of the as prepared samples was done by atomic force microscopic analysis. The detail optical properties of all the samples were studied with the help of a UV-Visible spectrophotometer. The surface energy of the as prepared pure and coated samples was calculated by measuring the contact angle of two different liquids. It is seen that the water repellence of ZnO nanorods got increased after they are being coated with a-Gs. Also even after UV irradiation the contact angle remain same unlike the case for the uncoated sample where the contact angle gets decreased significantly after UV irradiation. Existing Cassie-Wenzel model has been employed along with the Owen's approach to determine the different components of surface energy.

Fast enhancement on hydrophobicity of poplar wood surface using low-pressure dielectric barrier discharges (DBD) plasma

NASA Astrophysics Data System (ADS)

Chen, Weimin; Zhou, Xiaoyan; Zhang, Xiaotao; Bian, Jie; Shi, Shukai; Nguyen, Thiphuong; Chen, Minzhi; Wan, Jinglin

2017-06-01

The hydrophilicity of woody products leads to deformation and cracks, which greatly limits its applications. Low-pressure dielectric barrier discharge (DBD) plasma using hexamethyldisiloxane was applied in poplar wood surface to enhance the hydrophobicity. The chemical properties, micro-morphology, and contact angles of poplar wood surface before and after plasma treatment were investigated by attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR), x-ray photoelectron spectroscopy (XPS), scanning electron microscope and energy dispersive analysis of X-ray (SEM-EDX), atomic force microscopy (AFM), and optical contact angle measurement (OCA). Moreover, tinfoil film was used as the base to reveal the enhancement mechanism. The results showed that hexamethyldisiloxane monomer is first broken into several fragments with active sites and hydrophobic chemical groups. Meanwhile, plasma treatment results in the formation of free radicals and active sites in the poplar wood surface. Then, the fragments are reacted with free radicals and incorporated into the active sites to form a network structure based on the linkages of Si-O-Si and Sisbnd Osbnd C. Plasma treatment also leads to the formation of acicular nano-structure in poplar wood surface. These facts synergistically enhance the hydrophobicity of poplar wood surface, demonstrating the dramatically increase in the equilibrium contact angle by 330%.

MATCH: An Atom- Typing Toolset for Molecular Mechanics Force Fields

PubMed Central

Yesselman, Joseph D.; Price, Daniel J.; Knight, Jennifer L.; Brooks, Charles L.

2011-01-01

We introduce a toolset of program libraries collectively titled MATCH (Multipurpose Atom-Typer for CHARMM) for the automated assignment of atom types and force field parameters for molecular mechanics simulation of organic molecules. The toolset includes utilities for the conversion from multiple chemical structure file formats into a molecular graph. A general chemical pattern-matching engine using this graph has been implemented whereby assignment of molecular mechanics atom types, charges and force field parameters is achieved by comparison against a customizable list of chemical fragments. While initially designed to complement the CHARMM simulation package and force fields by generating the necessary input topology and atom-type data files, MATCH can be expanded to any force field and program, and has core functionality that makes it extendable to other applications such as fragment-based property prediction. In the present work, we demonstrate the accurate construction of atomic parameters of molecules within each force field included in CHARMM36 through exhaustive cross validation studies illustrating that bond increment rules derived from one force field can be transferred to another. In addition, using leave-one-out substitution it is shown that it is also possible to substitute missing intra and intermolecular parameters with ones included in a force field to complete the parameterization of novel molecules. Finally, to demonstrate the robustness of MATCH and the coverage of chemical space offered by the recent CHARMM CGENFF force field (Vanommeslaeghe, et al., JCC., 2010, 31, 671–690), one million molecules from the PubChem database of small molecules are typed, parameterized and minimized. PMID:22042689

Quantum Chemical Topology: Knowledgeable atoms in peptides

NASA Astrophysics Data System (ADS)

Popelier, Paul L. A.

2012-06-01

The need to improve atomistic biomolecular force fields remains acute. Fortunately, the abundance of contemporary computing power enables an overhaul of the architecture of current force fields, which typically base their electrostatics on fixed atomic partial charges. We discuss the principles behind the electrostatics of a more realistic force field under construction, called QCTFF. At the heart of QCTFF lies the so-called topological atom, which is a malleable box, whose shape and electrostatics changes in response to a changing environment. This response is captured by a machine learning method called Kriging. Kriging directly predicts each multipole moment of a given atom (i.e. the output) from the coordinates of the nuclei surrounding this atom (i.e. the input). This procedure yields accurate interatomic electrostatic energies, which form the basis for future-proof progress in force field design.

Collapse of surface nanobubbles.

PubMed

Chan, Chon U; Chen, Longquan; Arora, Manish; Ohl, Claus-Dieter

2015-03-20

Surface attached nanobubbles populate surfaces submerged in water. These nanobubbles have a much larger contact angle and longer lifetime than predicted by classical theory. Moreover, it is difficult to distinguish them from hydrophobic droplets, e.g., polymeric contamination, using standard atomic force microscopy. Here, we report fast dynamics of a three phase contact line moving over surface nanobubbles, polymeric droplets, and hydrophobic particles. The dynamics is distinct: across polymeric droplets the contact line quickly jumps and hydrophobic particles pin the contact line, while surface nanobubbles rapidly shrink once merging with the contact line, suggesting a method to differentiate nanoscopic gaseous, liquid, and solid structures. Although the collapse process of surface nanobubbles occurs within a few milliseconds, we show that it is dominated by microscopic dynamics rather than bulk hydrodynamics.

Tribology study of reduced graphene oxide sheets on silicon substrate synthesized via covalent assembly.

PubMed

Ou, Junfei; Wang, Jinqing; Liu, Sheng; Mu, Bo; Ren, Junfang; Wang, Honggang; Yang, Shengrong

2010-10-19

Reduced graphene oxide (RGO) sheets were covalently assembled onto silicon wafers via a multistep route based on the chemical adsorption and thermal reduction of graphene oxide (GO). The formation and microstructure of RGO were analyzed by X-ray photoelectron spectroscopy (XPS), attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy, Raman spectroscopy, and water contact angle (WCA) measurements. Characterization by atomic force microscopy (AFM) was performed to evaluate the morphology and microtribological behaviors of the samples. Macrotribological performance was tested on a ball-on-plate tribometer. Results show that the assembled RGO possesses good friction reduction and antiwear ability, properties ascribed to its intrinsic structure, that is, the covalent bonding to the substrate and self-lubricating property of RGO.

Morphological Characterization of Silicone Hydrogels

NASA Astrophysics Data System (ADS)

Gido, Samuel

2007-03-01

Silicone hydrogel materials are used in the latest generation of extended wear soft contact lenses. To ensure comfort and eye health, these materials must simultaneously exhibit high oxygen permeability and high water permeability / hydrophilicity. The materials achieve these opposing requirements based on bicontinuous composite of nanoscale domains of oxygen permeable (silicones) and hydrophilic (water soluble polymer) materials. The microphase separated morphology of silicone hydrogel contact lens materials was imaged using field emission gun scanning transmission electron microscopy (FEGSTEM), and atomic force microscopy (AFM). Additional morphological information was provided by small angle X-ray scattering (SAXS). These results all indicate a nanophase separated structure of silicone rich (oxygen permeable) and carbon rich (water soluble polymer) domains separated on a length scale of about 10 nm.

Gamma irradiation assisted fungal degradation of the polypropylene/biomass composites

NASA Astrophysics Data System (ADS)

Butnaru, Elena; Darie-Niţă, Raluca Nicoleta; Zaharescu, Traian; Balaeş, Tiberius; Tănase, Cătălin; Hitruc, Gabriela; Doroftei, Florica; Vasile, Cornelia

2016-08-01

White-rot fungus Bjerkandera adusta has been tested for its ability to degrade some biocomposites materials based on polypropylene and biomass (Eucalyptus globulus, pine cones, and Brassica rapa). γ-irradiation was applied to initiate the degradation of relatively inert polypropylene matrix. The degradation process has been studied by scanning electron microscopy, atomic force microscopy, infrared spectroscopy, contact angle measurements, rheological and chemiluminescence tests. These analyses showed that the polypropylene/biomass composites properties are worsen under the action of the selected microorganism. The formation of cracks and scrap particles over the entire matrix surface and the decrease of the complex viscosity values, as well as the dynamic moduli of gamma irradiated PP/biomass composite and exposed to Bjerkandera adusta fungus, indicate fungal efficiency in composite degradation.

Thermally Switchable Thin Films of an ABC Triblock Copolymer of Poly(n-butyl methacrylate)-poly(methyl methacrylate)-poly(2-fluoroethyl methacrylate)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Shanju; Liu, Zhan; Bucknall, David G.

2011-01-01

The thermo-responsive behavior of polymer films consisting of novel linear triblock copolymers of poly(n-butyl methacrylate)-poly(methyl methacrylate)-poly(2-fluoroethyl methacrylate) (PnBuMA-PMMA-P2FEMA) are reported using differential scanning calorimetry (DSC), atomic forcing microscopy (AFM), X-ray photoelectron spectroscopy (XPS) and contacting angle (CA) measurements. The surface morphology, wettability and chemical structure of thin films of these triblock copolymers on silicon wafers as a function of temperature have been investigated. It has been shown that the wettability of the films is thermally switchable. Detailed structural analysis shows that thermo-responsive surface composition changes are produced. The underlying mechanism of the thermoresponsive behavior is discussed.

Swift heavy ion induced topography changes of Tin oxide thin films

NASA Astrophysics Data System (ADS)

Jaiswal, Manoj K.; Kumar, Avesh; Kanjilal, D.; Mohanty, T.

2012-12-01

Monodisperse tin oxide nanocrystalline thin films are grown on silicon substrates by electron beam evaporation method followed by 100 MeV silver ion bombardment with varying ion fluence from 5 × 1011 ions cm-2 to 1 × 1013 ions cm-2 at constant ion flux. Enhancement of crystallinity of thin films with fluence is observed from glancing angle X-ray diffraction studies. Morphological studies by atomic force microscopy reveal the changes in grain size from 25 nm to 44 nm with variation in ion fluence. The effect of initial surface roughness and adatom mobility on topography is reported. In this work correlation between ion beam induced defect concentration with topography and grain size distribution is emphasized.

Synthesis of nanodimensional TiO2 thin films.

PubMed

Thakurdesai, Madhavi; Mohanty, T; John, J; Rao, T K Gundu; Raychaudhuri, Pratap; Bhattacharyya, V; Kanjilal, D

2008-08-01

Nanodimensional TiO2 has wide application in the field of photocatalysis, photovoltaic and photochromic devices. In present investigation TiO2 thin films deposited by pulsed laser deposition method are irradiated by 100 MeV Ag ion beam to achieve growth of nanophases. The nanostructure evolution is characterized by atomic force microscopy (AFM). The phases of TiO2 formed after irradiation are identified by glancing angle X-ray diffraction and Raman spectroscopy. The particle radius estimated by AFM varies from 10-13 nm. Anatase phase of TiO2 is formed after irradiation. The blue shift observed in UV-VIS absorption spectra indicates the nanostructure formation. The shape and size of nanoparticles formed due to high electronic excitation depend upon thickness of the film.

Effect of polymer type on characterization and filtration performances of multi-walled carbon nanotubes (MWCNT)-COOH-based polymeric mixed matrix membranes.

PubMed

Sengur-Tasdemir, Reyhan; Mokkapati, Venkata R S S; Koseoglu-Imer, Derya Y; Koyuncu, Ismail

2018-05-01

Multi-walled carbon nanotubes (MWCNTs) can be used for the fabrication of mixed matrix polymeric membranes that can enhance filtration perfomances of the membranes by modifying membrane surface properties. In this study, detailed characterization and filtration performances of MWCNTs functionalized with COOH group, blended into polymeric flat-sheet membranes were investigated using different polymer types. Morphological characterization was carried out using atomic force microscopy, scanning electron microscopy and contact angle measurements. For filtration performance tests, protein, dextran, E. coli suspension, Xanthan Gum and real activated sludge solutions were used. Experimental data and analyses revealed that Polyethersulfone (PES) + MWCNT-COOH mixed matrix membranes have superior performance abilities compared to other tested membranes.

Effect of sputtering power on structure, adhesion strength and corrosion resistance of nitrogen doped diamond-like carbon thin films.

PubMed

Khun, N W; Liu, E

2011-06-01

Nitrogen doped diamond-like carbon (DLC:N) thin films were deposited on highly conductive p-Si substrates using a DC magnetron sputtering deposition system. The DLC:N films were characterized using X-ray photoelectron spectroscopy (XPS), micro-Raman spectroscopy, atomic force microscopy (AFM), contact angle measurement and micro-scratch test. The XPS and Raman results indicated that the sputtering power significantly influenced the properties of the films in terms of bonding configuration in the films. The corrosion performance of the DLC:N films was investigated in a 0.6 M NaCl solution by means of potentiodynamic polarization testing. It was found that the corrosion performance of the films could be enhanced by higher sputtering powers.

Crystallization in diblock copolymer thin films at different degrees of supercooling

NASA Astrophysics Data System (ADS)

Darko, C.; Botiz, I.; Reiter, G.; Breiby, D. W.; Andreasen, J. W.; Roth, S. V.; Smilgies, D.-M.; Metwalli, E.; Papadakis, C. M.

2009-04-01

The crystalline structures in thin films of polystyrene- b -poly(ethylene oxide) (PS- b -PEO) diblock copolymers were studied in dependence on the degree of supercooling. Atomic force microscopy showed that the crystalline domains (lamellae) consist of grains, which are macroscopic at low and intermediate degrees of supercooling, but of submicrometer size for strong supercooling. Using grazing-incidence wide-angle x-ray scattering, we could determine the grain orientation distribution function which shows that the chain stems are perpendicular to the lamellae at low supercooling, but tilted at intermediate and strong supercooling. These results suggest that, at intermediate and strong supercooling, the crystalline PEO lamellae do not grow homogeneously, but by the formation of small crystallites at the growth front.

Self-organization of gold nanoparticles on silanated surfaces

PubMed Central

Kyaw, Htet H; Sellai, Azzouz; Dutta, Joydeep

2015-01-01

Summary The self-organization of monolayer gold nanoparticles (AuNPs) on 3-aminopropyltriethoxysilane (APTES)-functionalized glass substrate is reported. The orientation of APTES molecules on glass substrates plays an important role in the interaction between AuNPs and APTES molecules on the glass substrates. Different orientations of APTES affect the self-organization of AuNps on APTES-functionalized glass substrates. The as grown monolayers and films annealed in ultrahigh vacuum and air (600 °C) were studied by water contact angle measurements, atomic force microscopy, X-ray photoelectron spectroscopy, UV–visible spectroscopy and ultraviolet photoelectron spectroscopy. Results of this study are fundamentally important and also can be applied for designing and modelling of surface plasmon resonance based sensor applications. PMID:26734526

In Situ Generation of Two-Dimensional Au–Pt Core–Shell Nanoparticle Assemblies

PubMed Central

2010-01-01

Two-dimensional assemblies of Au–Pt bimetallic nanoparticles are generated in situ on polyethyleneimmine (PEI) silane functionalized silicon and indium tin oxide (ITO) coated glass surfaces. Atomic force microscopy (AFM), UV–Visible spectroscopy, and electrochemical measurements reveal the formation of core–shell structure with Au as core and Pt as shell. The core–shell structure is further supported by comparing with the corresponding data of Au nanoparticle assemblies. Static contact angle measurements with water show an increase in hydrophilic character due to bimetallic nanoparticle generation on different surfaces. It is further observed that these Au–Pt core–shell bimetallic nanoparticle assemblies are catalytically active towards methanol electro-oxidation, which is the key reaction for direct methanol fuel cells (DMFCs). PMID:20651923

Quantum chemical determination of Young's modulus of lignin. Calculations on a beta-O-4' model compound.

PubMed

Elder, Thomas

2007-11-01

The calculation of Young's modulus of lignin has been examined by subjecting a dimeric model compound to strain, coupled with the determination of energy and stress. The computational results, derived from quantum chemical calculations, are in agreement with available experimental results. Changes in geometry indicate that modifications in dihedral angles occur in response to linear strain. At larger levels of strain, bond rupture is evidenced by abrupt changes in energy, structure, and charge. Based on the current calculations, the bond scission may be occurring through a homolytic reaction between aliphatic carbon atoms. These results may have implications in the reactivity of lignin especially when subjected to processing methods that place large mechanical forces on the structure.

Antibacterial properties of Ag-doped hydroxyapatite layers prepared by PLD method

NASA Astrophysics Data System (ADS)

Jelínek, Miroslav; Kocourek, Tomáš; Jurek, Karel; Remsa, Jan; Mikšovský, Jan; Weiserová, Marie; Strnad, Jakub; Luxbacher, Thomas

2010-12-01

Thin hydroxyapatite (HA), silver-doped HA and silver layers were prepared using a pulsed laser deposition method. Doped layers were ablated from silver/HA targets. Amorphous and crystalline films of silver concentrations of 0.06 at.%, 1.2 at.%, 4.4 at.%, 8.3 at.% and 13.7 at.% were synthesized. Topology was studied using scanning electron microscopy and atomic force microscopy. Contact angle and zeta potential measurements were conducted to determine the wettability, surface free energy and electric surface properties. In vivo measurement (using Escherichia coli cells) of antibacterial properties of the HA, silver-doped HA and silver layers was carried out. The best antibacterial results were achieved for silver-doped HA layers of silver concentration higher than 1.2 at.%.

Electrografting of alkyl films at low driving force by diverting the reactivity of aryl radicals derived from diazonium salts.

PubMed

Hetemi, Dardan; Kanoufi, Frédéric; Combellas, Catherine; Pinson, Jean; Podvorica, Fetah I

2014-11-25

Alkyl and partial perfluoroalkyl groups are strongly attached to carbon surfaces through (i) the abstraction of the iodine atom from an iodoalkane by the sterically hindered 2,6-dimethylphenyl radical and (ii) the reaction of the ensuing alkyl radical with the carbon surface. Since the 2,6-dimethylphenyl radical is obtained at -0.25 V/Ag/AgCl by reducing the corresponding diazonium salt, the electrografting reaction is facilitated by ∼1.7 V by comparison with the direct electrografting of the iodo compounds. Layers of various thicknesses, including monolayers, are obtained by controlling the time duration of the electrolysis. The grafted films are characterized by electrochemistry, IR, XPS, ellipsometry, and water contact angles.

Atomic force microscopy as a tool for the investigation of living cells.

PubMed

Morkvėnaitė-Vilkončienė, Inga; Ramanavičienė, Almira; Ramanavičius, Arūnas

2013-01-01

Atomic force microscopy is a valuable and useful tool for the imaging and investigation of living cells in their natural environment at high resolution. Procedures applied to living cell preparation before measurements should be adapted individually for different kinds of cells and for the desired measurement technique. Different ways of cell immobilization, such as chemical fixation on the surface, entrapment in the pores of a membrane, or growing them directly on glass cover slips or on plastic substrates, result in the distortion or appearance of artifacts in atomic force microscopy images. Cell fixation allows the multiple use of samples and storage for a prolonged period; it also increases the resolution of imaging. Different atomic force microscopy modes are used for the imaging and analysis of living cells. The contact mode is the best for cell imaging because of high resolution, but it is usually based on the following: (i) image formation at low interaction force, (ii) low scanning speed, and (iii) usage of "soft," low resolution cantilevers. The tapping mode allows a cell to behave like a very solid material, and destructive shear forces are minimized, but imaging in liquid is difficult. The force spectroscopy mode is used for measuring the mechanical properties of cells; however, obtained results strongly depend on the cell fixation method. In this paper, the application of 3 atomic force microscopy modes including (i) contact, (ii) tapping, and (iii) force spectroscopy for the investigation of cells is described. The possibilities of cell preparation for the measurements, imaging, and determination of mechanical properties of cells are provided. The applicability of atomic force microscopy to diagnostics and other biomedical purposes is discussed.

Quantitative composition determination at the atomic level using model-based high-angle annular dark field scanning transmission electron microscopy.

PubMed

Martinez, G T; Rosenauer, A; De Backer, A; Verbeeck, J; Van Aert, S

2014-02-01

High angle annular dark field scanning transmission electron microscopy (HAADF STEM) images provide sample information which is sensitive to the chemical composition. The image intensities indeed scale with the mean atomic number Z. To some extent, chemically different atomic column types can therefore be visually distinguished. However, in order to quantify the atomic column composition with high accuracy and precision, model-based methods are necessary. Therefore, an empirical incoherent parametric imaging model can be used of which the unknown parameters are determined using statistical parameter estimation theory (Van Aert et al., 2009, [1]). In this paper, it will be shown how this method can be combined with frozen lattice multislice simulations in order to evolve from a relative toward an absolute quantification of the composition of single atomic columns with mixed atom types. Furthermore, the validity of the model assumptions are explored and discussed. © 2013 Published by Elsevier B.V. All rights reserved.

Filament wound data base development, revision 1, appendix A

NASA Technical Reports Server (NTRS)

Sharp, R. Scott; Braddock, William F.

1985-01-01

Data are presented in tabular form for the High Performance Nozzle Increments, Filament Wound Case (FWC) Systems Tunnel Increments, Steel Case Systems Tunnel Increments, FWC Stiffener Rings Increments, Steel Case Stiffener Rings Increments, FWC External Tank (ET) Attach Ring Increments, Steel Case ET Attach Ring Increments, and Data Tape 8. The High Performance Nozzle are also presented in graphical form. The tabular data consist of six-component force and moment coefficients as they vary with angle of attack at a specific Mach number and roll angle. The six coefficients are normal force, pitching moment, side force, yawing moment, axial force, and rolling moment. The graphical data for the High Performance Nozzle Increments consist of a plot of a coefficient increment as a function of angle of attack at a specific Mach number and at a roll angle of 0 deg.

Silica nano-particle super-hydrophobic surfaces: the effects of surface morphology and trapped air pockets on hydrodynamic drainage forces.

PubMed

Chan, Derek Y C; Uddin, Md Hemayet; Cho, Kwun L; Liaw, Irving I; Lamb, Robert N; Stevens, Geoffrey W; Grieser, Franz; Dagastine, Raymond R

2009-01-01

We used atomic force microscopy to study dynamic forces between a rigid silica sphere (radius approximately 45 microm) and a silica nano-particle super-hydrophobic surface (SNP-SHS) in aqueous electrolyte, in the presence and absence of surfactant. Characterization of the SNP-SHS surface in air showed a surface roughness of up to two microns. When in contact with an aqueous phase, the SNP-SHS traps large, soft and stable air pockets in the surface interstices. The inherent roughness of the SNP-SHS together with the trapped air pockets are responsible for the superior hydrophobic properties of SNP-SHS such as high equilibrium contact angle (> 140 degrees) of water sessile drops on these surfaces and low hydrodynamic friction as observed in force measurements. We also observed that added surfactants adsorbed at the surface of air pockets magnified hydrodynamic interactions involving the SNP-SHS. The dynamic forces between the same silica sphere and a laterally smooth mica surface showed that the fitted Navier slip lengths using the Reynolds lubrication model were an order of magnitude larger than the length scale of the sphere surface roughness. The surface roughness and the lateral heterogeneity of the SNP-SHS hindered attempts to characterize the dynamic response using the Reynolds lubrication model even when augmented with a Navier slip boundary.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, Cheng-Hung; Department of Mechanical Engineering, Chang Gung University, Tao-Yuan, Taiwan; Jhong, Guan-Heng

The deployment of metallic stents during percutaneous coronary intervention has become common in the treatment of coronary bifurcation lesions. However, restenosis occurs mostly at the bifurcation area even in present era of drug-eluting stents. To achieve adequate deployment, physicians may unintentionally apply force to the strut of the stents through balloon, guiding catheters, or other devices. This force may deform the struts and impose excessive mechanical stresses on the arterial vessels, resulting in detrimental outcomes. This study investigated the relationship between the distribution of stress in a stent and bifurcation angle using finite element analysis. The unintentionally applied force followingmore » stent implantation was measured using a force sensor that was made in the laboratory. Geometrical information on the coronary arteries of 11 subjects was extracted from contrast-enhanced computed tomography scan data. The numerical results reveal that the application of force by physicians generated significantly higher mechanical stresses in the arterial bifurcation than in the proximal and distal parts of the stent (post hoc P < 0.01). The maximal stress on the vessels was significantly higher at bifurcation angle <70° than at angle ≧70° (P < 0.05). The maximal stress on the vessels was negatively correlated with bifurcation angle (P < 0.01). Stresses at the bifurcation ostium may cause arterial wall injury and restenosis, especially at small bifurcation angles. These finding highlight the effect of force-induced mechanical stress at coronary artery bifurcation stenting, and potential mechanisms of in-stent restenosis, along with their relationship with bifurcation angle.« less

Mathematical modeling of the crack growth in linear elastic isotropic materials by conventional fracture mechanics approaches and by molecular dynamics method: crack propagation direction angle under mixed mode loading

NASA Astrophysics Data System (ADS)

Stepanova, Larisa; Bronnikov, Sergej

2018-03-01

The crack growth directional angles in the isotropic linear elastic plane with the central crack under mixed-mode loading conditions for the full range of the mixity parameter are found. Two fracture criteria of traditional linear fracture mechanics (maximum tangential stress and minimum strain energy density criteria) are used. Atomistic simulations of the central crack growth process in an infinite plane medium under mixed-mode loading using Large-scale Molecular Massively Parallel Simulator (LAMMPS), a classical molecular dynamics code, are performed. The inter-atomic potential used in this investigation is Embedded Atom Method (EAM) potential. The plane specimens with initial central crack were subjected to Mixed-Mode loadings. The simulation cell contains 400000 atoms. The crack propagation direction angles under different values of the mixity parameter in a wide range of values from pure tensile loading to pure shear loading in a wide diapason of temperatures (from 0.1 К to 800 К) are obtained and analyzed. It is shown that the crack propagation direction angles obtained by molecular dynamics method coincide with the crack propagation direction angles given by the multi-parameter fracture criteria based on the strain energy density and the multi-parameter description of the crack-tip fields.

Elemental Identification by Combining Atomic Force Microscopy and Kelvin Probe Force Microscopy.

PubMed

Schulz, Fabian; Ritala, Juha; Krejčí, Ondrej; Seitsonen, Ari Paavo; Foster, Adam S; Liljeroth, Peter

2018-06-01

There are currently no experimental techniques that combine atomic-resolution imaging with elemental sensitivity and chemical fingerprinting on single molecules. The advent of using molecular-modified tips in noncontact atomic force microscopy (nc-AFM) has made it possible to image (planar) molecules with atomic resolution. However, the mechanisms responsible for elemental contrast with passivated tips are not fully understood. Here, we investigate elemental contrast by carrying out both nc-AFM and Kelvin probe force microscopy (KPFM) experiments on epitaxial monolayer hexagonal boron nitride (hBN) on Ir(111). The hBN overlayer is inert, and the in-plane bonds connecting nearest-neighbor boron and nitrogen atoms possess strong covalent character and a bond length of only ∼1.45 Å. Nevertheless, constant-height maps of both the frequency shift Δ f and the local contact potential difference exhibit striking sublattice asymmetry. We match the different atomic sites with the observed contrast by comparison with nc-AFM image simulations based on the density functional theory optimized hBN/Ir(111) geometry, which yields detailed information on the origin of the atomic-scale contrast.

Interpretation of frequency modulation atomic force microscopy in terms of fractional calculus

NASA Astrophysics Data System (ADS)

Sader, John E.; Jarvis, Suzanne P.

2004-07-01

It is widely recognized that small amplitude frequency modulation atomic force microscopy probes the derivative of the interaction force between tip and sample. For large amplitudes, however, such a physical connection is currently lacking, although it has been observed that the frequency shift presents a quantity intermediate to the interaction force and energy for certain force laws. Here we prove that these observations are a universal property of large amplitude frequency modulation atomic force microscopy, by establishing that the frequency shift is proportional to the half-fractional integral of the force, regardless of the force law. This finding indicates that frequency modulation atomic force microscopy can be interpreted as a fractional differential operator, where the order of the derivative/integral is dictated by the oscillation amplitude. We also establish that the measured frequency shift varies systematically from a probe of the force gradient for small oscillation amplitudes, through to the measurement of a quantity intermediate to the force and energy (the half-fractional integral of the force) for large oscillation amplitudes. This has significant implications to measurement sensitivity, since integrating the force will smooth its behavior, while differentiating it will enhance variations. This highlights the importance in choice of oscillation amplitude when wishing to optimize the sensitivity of force spectroscopy measurements to short-range interactions and consequently imaging with the highest possible resolution.

Evidence for non-conservative current-induced forces in the breaking of Au and Pt atomic chains

PubMed Central

Sabater, Carlos; Untiedt, Carlos

2015-01-01

Summary This experimental work aims at probing current-induced forces at the atomic scale. Specifically it addresses predictions in recent work regarding the appearance of run-away modes as a result of a combined effect of the non-conservative wind force and a ‘Berry force’. The systems we consider here are atomic chains of Au and Pt atoms, for which we investigate the distribution of break down voltage values. We observe two distinct modes of breaking for Au atomic chains. The breaking at high voltage appears to behave as expected for regular break down by thermal excitation due to Joule heating. However, there is a low-voltage breaking mode that has characteristics expected for the mechanism of current-induced forces. Although a full comparison would require more detailed information on the individual atomic configurations, the systems we consider are very similar to those considered in recent model calculations and the comparison between experiment and theory is very encouraging for the interpretation we propose. PMID:26734525

Polarizable atomic multipole-based force field for DOPC and POPE membrane lipids

NASA Astrophysics Data System (ADS)

Chu, Huiying; Peng, Xiangda; Li, Yan; Zhang, Yuebin; Min, Hanyi; Li, Guohui

2018-04-01

A polarizable atomic multipole-based force field for the membrane bilayer models 1,2-dioleoyl-phosphocholine (DOPC) and 1-palmitoyl-2-oleoyl-phosphatidylethanolamine (POPE) has been developed. The force field adopts the same framework as the Atomic Multipole Optimized Energetics for Biomolecular Applications (AMOEBA) model, in which the charge distribution of each atom is represented by the permanent atomic monopole, dipole and quadrupole moments. Many-body polarization including the inter- and intra-molecular polarization is modelled in a consistent manner with distributed atomic polarizabilities. The van der Waals parameters were first transferred from existing AMOEBA parameters for small organic molecules and then optimised by fitting to ab initio intermolecular interaction energies between models and a water molecule. Molecular dynamics simulations of the two aqueous DOPC and POPE membrane bilayer systems, consisting of 72 model molecules, were then carried out to validate the force field parameters. Membrane width, area per lipid, volume per lipid, deuterium order parameters, electron density profile, etc. were consistent with experimental values.

Friction and Wear on the Atomic Scale

NASA Astrophysics Data System (ADS)

Gnecco, Enrico; Bennewitz, Roland; Pfeiffer, Oliver; Socoliuc, Anisoara; Meyer, Ernst

Friction has long been the subject of research: the empirical da Vinci-Amontons friction laws have been common knowledge for centuries. Macroscopic experiments performed by the school of Bowden and Tabor revealed that macroscopic friction can be related to the collective action of small asperities. Over the last 15 years, experiments performed with the atomic force microscope have provided new insights into the physics of single asperities sliding over surfaces. This development, together with the results from complementary experiments using surface force apparatus and the quartz microbalance, have led to the new field of nanotribology. At the same time, increasing computing power has permitted the simulation of processes that occur during sliding contact involving several hundreds of atoms. It has become clear that atomic processes cannot be neglected when interpreting nanotribology experiments. Even on well-defined surfaces, experiments have revealed that atomic structure is directly linked to friction force. This chapter will describe friction force microscopy experiments that reveal, more or less directly, atomic processes during sliding contact.

Coordination of intrinsic and extrinsic hand muscle activity as a function of wrist joint angle during two-digit grasping.

PubMed

Johnston, Jamie A; Bobich, Lisa R; Santello, Marco

2010-04-26

Fingertip forces result from the activation of muscles that cross the wrist and muscles whose origins and insertions reside within the hand (extrinsic and intrinsic hand muscles, respectively). Thus, tasks that involve changes in wrist angle affect the moment arm and length, hence the force-producing capabilities, of extrinsic muscles only. If a grasping task requires the exertion of constant fingertip forces, the Central Nervous System (CNS) may respond to changes in wrist angle by modulating the neural drive to extrinsic or intrinsic muscles only or by co-activating both sets of muscles. To distinguish between these scenarios, we recorded electromyographic (EMG) activity of intrinsic and extrinsic muscles of the thumb and index finger as a function of wrist angle during a two-digit object hold task. We hypothesized that changes in wrist angle would elicit EMG amplitude modulation of the extrinsic and intrinsic hand muscles. In one experimental condition we asked subjects to exert the same digit forces at each wrist angle, whereas in a second condition subjects could choose digit forces for holding the object. EMG activity was significantly modulated in both extrinsic and intrinsic muscles as a function of wrist angle (both p<0.05) but only for the constant force condition. Furthermore, EMG modulation resulted from uniform scaling of EMG amplitude across all muscles. We conclude that the CNS controlled both extrinsic and intrinsic muscles as a muscle synergy. These findings are discussed within the theoretical frameworks of synergies and common neural input across motor nuclei of hand muscles. Copyright 2010 Elsevier Ireland Ltd. All rights reserved.

Role of Viscous Dissipative Processes on the Wetting of Textured Surfaces

PubMed Central

Grewal, H. S.; Nam Kim, Hong; Cho, Il-Joo; Yoon, Eui-Sung

2015-01-01

We investigate the role of viscous forces on the wetting of hydrophobic, semi-hydrophobic, and hydrophilic textured surfaces as second-order effects. We show that during the initial contact, the transition from inertia- to viscous-dominant regime occurs regardless of their surface topography and chemistry. Furthermore, we demonstrate the effect of viscosity on the apparent contact angle under quasi-static conditions by modulating the ratio of a water/glycerol mixture and show the effect of viscosity, especially on the semi-hydrophobic and hydrophobic textured substrates. The reason why the viscous force does not affect the apparent contact angle of the hydrophilic surface is explained based on the relationship between the disjoining pressure and surface chemistry. We further propose a wetting model that can predict the apparent contact angle of a liquid drop on a textured substrate by incorporating a viscous force component in the force balance equation. This model can predict apparent contact angles on semi-hydrophobic and hydrophobic textured surfaces exhibiting Wenzel state more accurately than the Wenzel model, indicating the importance of viscous forces in determining the apparent contact angle. The modified model can be applied for estimating the wetting properties of arbitrary engineered surfaces. PMID:26390958

Does trampoline or hard surface jumping influence lower extremity alignment?

PubMed

Akasaka, Kiyokazu; Tamura, Akihiro; Katsuta, Aoi; Sagawa, Ayako; Otsudo, Takahiro; Okubo, Yu; Sawada, Yutaka; Hall, Toby

2017-12-01

[Purpose] To determine whether repetitive trampoline or hard surface jumping affects lower extremity alignment on jump landing. [Subjects and Methods] Twenty healthy females participated in this study. All subjects performed a drop vertical jump before and after repeated maximum effort trampoline or hard surface jumping. A three-dimensional motion analysis system and two force plates were used to record lower extremity angles, moments, and vertical ground reaction force during drop vertical jumps. [Results] Knee extensor moment after trampoline jumping was greater than that after hard surface jumping. There were no significant differences between trials in vertical ground reaction force and lower extremity joint angles following each form of exercise. Repeated jumping on a trampoline increased peak vertical ground reaction force, hip extensor, knee extensor moments, and hip adduction angle, while decreasing hip flexion angle during drop vertical jumps. In contrast, repeated jumping on a hard surface increased peak vertical ground reaction force, ankle dorsiflexion angle, and hip extensor moment during drop vertical jumps. [Conclusion] Repeated jumping on the trampoline compared to jumping on a hard surface has different effects on lower limb kinetics and kinematics. Knowledge of these effects may be useful in designing exercise programs for different clinical presentations.

Does trampoline or hard surface jumping influence lower extremity alignment?

PubMed Central

Akasaka, Kiyokazu; Tamura, Akihiro; Katsuta, Aoi; Sagawa, Ayako; Otsudo, Takahiro; Okubo, Yu; Sawada, Yutaka; Hall, Toby

2017-01-01

[Purpose] To determine whether repetitive trampoline or hard surface jumping affects lower extremity alignment on jump landing. [Subjects and Methods] Twenty healthy females participated in this study. All subjects performed a drop vertical jump before and after repeated maximum effort trampoline or hard surface jumping. A three-dimensional motion analysis system and two force plates were used to record lower extremity angles, moments, and vertical ground reaction force during drop vertical jumps. [Results] Knee extensor moment after trampoline jumping was greater than that after hard surface jumping. There were no significant differences between trials in vertical ground reaction force and lower extremity joint angles following each form of exercise. Repeated jumping on a trampoline increased peak vertical ground reaction force, hip extensor, knee extensor moments, and hip adduction angle, while decreasing hip flexion angle during drop vertical jumps. In contrast, repeated jumping on a hard surface increased peak vertical ground reaction force, ankle dorsiflexion angle, and hip extensor moment during drop vertical jumps. [Conclusion] Repeated jumping on the trampoline compared to jumping on a hard surface has different effects on lower limb kinetics and kinematics. Knowledge of these effects may be useful in designing exercise programs for different clinical presentations. PMID:29643592

Difference structures from time-resolved small-angle and wide-angle x-ray scattering

NASA Astrophysics Data System (ADS)

Nepal, Prakash; Saldin, D. K.

2018-05-01

Time-resolved small-angle x-ray scattering/wide-angle x-ray scattering (SAXS/WAXS) is capable of recovering difference structures directly from difference SAXS/WAXS curves. It does so by means of the theory described here because the structural changes in pump-probe detection in a typical time-resolved experiment are generally small enough to be confined to a single residue or group in close proximity which is identified by a method akin to the difference Fourier method of time-resolved crystallography. If it is assumed, as is usual with time-resolved structures, that the moved atoms lie within the residue, the 100-fold reduction in the search space (assuming a typical protein has about 100 residues) allows the exaction of the structure by a simulated annealing algorithm with a huge reduction in computing time and leads to a greater resolution by varying the positions of atoms only within that residue. This reduction in the number of potential moved atoms allows us to identify the actual motions of the individual atoms. In the case of a crystal, time-resolved calculations are normally performed using the difference Fourier method, which is, of course, not directly applicable to SAXS/WAXS. The method developed in this paper may be thought of as a substitute for that method which allows SAXS/WAXS (and hence disordered molecules) to also be used for time-resolved structural work.

Synthesis of flat sticky hydrophobic carbon diamond-like films using atmospheric pressure Ar/CH4 dielectric barrier discharge

NASA Astrophysics Data System (ADS)

Rincón, R.; Hendaoui, A.; de Matos, J.; Chaker, M.

2016-06-01

An Ar/CH4 atmospheric pressure dielectric barrier discharge (AP-DBD) was used to synthesize sticky hydrophobic diamond-like carbon (DLC) films on glass surface. The film is formed with plasma treatment duration shorter than 30 s, and water contact angles larger than 90° together with contact angle hysteresis larger than 10° can be achieved. According to Fourier transform infrared spectroscopy and atomic force microscopy analysis, hydrocarbon functional groups are created on the glass substrate, producing coatings with low surface energy (˜35 mJ m-2) with no modification of the surface roughness. To infer the plasma processes leading to the formation of low energy DLC surfaces, optical emission spectroscopy was used. From the results, a direct relationship between the CH species present in the plasma and the carbon concentration in the hydrophobic layer was found, which suggests that the CH species are the precursors of DLC film growth. Additionally, the plasma gas temperature was measured to be below 350 K which highlights the suitability of using AP-DBD to treat thermo-sensitive surfaces.

Bond-bending isomerism of Au 2I 3 -: Competition between covalent bonding and aurophilicity

DOE PAGES

Li, Wan -Lu; Liu, Hong -Tao; Jian, Tian; ...

2015-10-13

We report a joint photoelectron spectroscopy and theoretical investigation of the gaseous Au 2I 3 – cluster, which is found to exhibit two types of isomers due to competition between Au–I covalent bonding and Au–Au aurophilic interactions. The covalent bonding favors a bent IAuIAuI – structure with an obtuse Au–I–Au angle (100.7°), while aurophilic interactions pull the two Au atoms much closer, leading to an acutely bent structure (72.0°) with an Au–Au distance of 3.08 Å. The two isomers are separated by a small barrier and are nearly degenerate with the obtuse isomer being slightly more stable. At low temperature,more » only the obtuse isomer is observed; distinct experimental evidence is observed for the co-existence of a combination of isomers with both acute and obtuse bending angles at room temperature. As a result, the two bond-bending isomers of Au 2I 3 – reveal a unique example of one molecule being able to oscillate between different structures as a result of two competing chemical forces.« less

Real-Time Grazing Incidence Small Angle X-Ray Scattering Studies of the Growth Kinetics of Sputter-Deposited Silicon Thin Films

NASA Astrophysics Data System (ADS)

Demasi, Alexander; Erdem, Gozde; Chinta, Priya; Headrick, Randall; Ludwig, Karl

2012-02-01

The fundamental kinetics of thin film growth remains an active area of investigation. In this study, silicon thin films were grown at room temperature on silicon substrates via both on-axis and off-axis plasma sputter deposition, while the evolution of surface morphology was measured in real time with in-situ grazing incidence small angle x-ray scattering (GISAXS) at the National Synchrotron Light Source. GISAXS is a surface-sensitive, non-destructive technique, and is therefore ideally suited to a study of this nature. In addition to investigating the effect of on-axis versus off-axis bombardment, the effect of sputter gas partial pressure was examined. Post-facto, ex-situ atomic force microscopy (AFM) was used to measure the final surface morphology of the films, which could subsequently be compared with the surface morphology determined by GISAXS. Comparisons are made between the observed surface evolution during growth and theoretical predictions. This work was supported by the Department of Energy, Office of Basic Energy Sciences.

Bond-bending isomerism of Au 2I 3 -: Competition between covalent bonding and aurophilicity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Wan -Lu; Liu, Hong -Tao; Jian, Tian

We report a joint photoelectron spectroscopy and theoretical investigation of the gaseous Au 2I 3 – cluster, which is found to exhibit two types of isomers due to competition between Au–I covalent bonding and Au–Au aurophilic interactions. The covalent bonding favors a bent IAuIAuI – structure with an obtuse Au–I–Au angle (100.7°), while aurophilic interactions pull the two Au atoms much closer, leading to an acutely bent structure (72.0°) with an Au–Au distance of 3.08 Å. The two isomers are separated by a small barrier and are nearly degenerate with the obtuse isomer being slightly more stable. At low temperature,more » only the obtuse isomer is observed; distinct experimental evidence is observed for the co-existence of a combination of isomers with both acute and obtuse bending angles at room temperature. As a result, the two bond-bending isomers of Au 2I 3 – reveal a unique example of one molecule being able to oscillate between different structures as a result of two competing chemical forces.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rincón, R., E-mail: rocio.rincon@emt.inrs.ca, E-mail: chaker@emt.inrs.ca; Matos, J. de; Chaker, M., E-mail: rocio.rincon@emt.inrs.ca, E-mail: chaker@emt.inrs.ca

An Ar/CH{sub 4} atmospheric pressure dielectric barrier discharge (AP-DBD) was used to synthesize sticky hydrophobic diamond-like carbon (DLC) films on glass surface. The film is formed with plasma treatment duration shorter than 30 s, and water contact angles larger than 90° together with contact angle hysteresis larger than 10° can be achieved. According to Fourier transform infrared spectroscopy and atomic force microscopy analysis, hydrocarbon functional groups are created on the glass substrate, producing coatings with low surface energy (∼35 mJ m{sup −2}) with no modification of the surface roughness. To infer the plasma processes leading to the formation of low energymore » DLC surfaces, optical emission spectroscopy was used. From the results, a direct relationship between the CH species present in the plasma and the carbon concentration in the hydrophobic layer was found, which suggests that the CH species are the precursors of DLC film growth. Additionally, the plasma gas temperature was measured to be below 350 K which highlights the suitability of using AP-DBD to treat thermo-sensitive surfaces.« less

Effect of water on the changes in morphology and proton conductivity for the highly crystalline hydrocarbon polymer electrolyte membrane for fuel cells.

PubMed

Barique, Mohammad A; Wu, Libin; Takimoto, Naohiko; Kidena, Koh; Ohira, Akihiro

2009-12-10

The effects of water on the changes in morphology of sulfonated poly(phenylene sulfide) (SPPS) hydrocarbon polymer electrolyte membranes (PEM) with an ion exchange capacity (IEC) of 0-2.0 mequiv/g are investigated using small-angle X-ray scattering (SAXS) and atomic force microscopy (AFM). Wide-angle X-ray scattering (WAXS) was used to characterize the effect of direct sulfonation on the changes in membrane crystalline structure, and it was found that the crystallinity and crystallite domain size decrease and the volume of the amorphous region in the SPPS membranes increases with increasing IEC. The experimental data have been fitted to the Porod law for approaching the analysis of the sharpness of the polymer/water interface, development of the proton channel, or dispersion of water in the hydrated membranes. Porod plots showed positive deviation which revealed that the polymer/water interface in the hydrated SPPS membrane is not smooth but diffused and a well-developed proton channel does not form in the membrane.

Fouling-release coatings prepared from alpha,omega-dihydroxypoly(dimethylsiloxane) cross-linked with (heptadecafluoro-1,1,2,2-tetrahydrodecyl)triethoxysilane.

PubMed

Berglin, Mattias; Wynne, Kenneth J; Gatenholm, Paul

2003-01-15

Surface properties of pristine and water-aged polymeric films made of alpha,omega-dihydroxypoly(dimethylsiloxane) (PDMS) cross-linked with (heptadecafluoro-1,1,2,2-tetrahydrodecyl)triethoxysilane (FTEOS17) or tetraethoxysilane (TEOS) were investigated. The FTEOS17-cured coatings showed stable advancing and receding contact angles over a period of 3 months of water exposure, compared to a 70 degrees decrease in receding contact angle for the TEOS-cured coatings. After immersion in water, hydroxyl groups were detected on the TEOS-cured coatings with attenuated total reflection infrared spectroscopy (ATR-FT/IR). Tapping-mode atomic force microscopy (TM-AFM) on pristine FTEOS17-cured coatings showed surfaces topologies ranging from smooth and featureless to topologically complex, depending on FTEOS17 concentration. The fluorinated coatings showed a stable surface morphology after water immersion, which we believe is due to the formation of a fluorinated siliceous phase that prevented the surface reconstruction, water penetration, and hydrolysis. The smooth pristine TEOS-cured coatings showed an increased roughness with cracks and erosion pits present on the surface after water immersion.

Three-Dimensional Morphology Control Yielding Enhanced Hole Mobility in Air-Processed Organic Photovoltaics: Demonstration with Grazing-Incidence Wide-Angle X-ray Scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Moore, Levi M. J.; Bhattacharya, Mithun; Wu, Qi

Polymer organic photovoltaic (OPV) device performance is defined by the three-dimensional morphology of the phase-separated domains in the active layer. Here, we determine the evolution of morphology through different stages of tailored solvent vapor and thermal annealing techniques in air-processed poly(3-hexylthiophene-2,5-diyl)/phenyl-C61-butyric acid methyl ester-based OPV blends. A comparative evaluation of the effect of solvent type used for vapor annealing was performed using grazing-incidence wide-angle X-ray scattering, atomic force microscopy, and UV–vis spectroscopy to probe the active-layer morphology. A nonhalogenated orthogonal solvent was found to impart controlled morphological features within the exciton diffusion length scales, enhanced absorbance, greater crystallinity, increased paracrystallinemore » disorder, and improved charge-carrier mobility. Low-boiling, fast-diffusing isopropanol allowed the greatest control over the nanoscale structure of the solvents evaluated and yielded a cocontinuous morphology with narrowed domains and enhanced paths for the charge carrier to reach the anode.« less

Surface initiated atom transfer radical polymerization grafting of sodium styrene sulfonate from titanium and silicon substrates.

PubMed

Foster, Rami N; Keefe, Andrew J; Jiang, Shaoyi; Castner, David G

2013-11-01

This study investigates the grafting of poly-sodium styrene sulfonate (pNaSS) from trichlorosilane/10-undecen-1-yl 2-bromo-2-methylpropionate functionalized Si and Ti substrates by atom transfer radical polymerization (ATRP). The composition, molecular structure, thickness, and topography of the grafted pNaSS films were characterized with x-ray photoelectron spectroscopy (XPS), time-of-flight secondary ion mass spectrometry (ToF-SIMS), variable angle spectroscopic ellipsometry (VASE), and atomic force microscopy (AFM), respectively. XPS and ToF-SIMS results were consistent with the successful grafting of a thick and uniform pNaSS film on both substrates. VASE and AFM scratch tests showed the films were between 25 and 49 nm thick on Si, and between 13 and 35 nm thick on Ti. AFM determined root-mean-square roughness values were ∼2 nm on both Si and Ti substrates. Therefore, ATRP grafting is capable of producing relatively smooth, thick, and chemically homogeneous pNaSS films on Si and Ti substrates. These films will be used in subsequent studies to test the hypothesis that pNaSS-grafted Ti implants preferentially adsorb certain plasma proteins in an orientation and conformation that modulates the foreign body response and promotes formation of new bone.

Surface initiated atom transfer radical polymerization grafting of sodium styrene sulfonate from titanium and silicon substrates

PubMed Central

Foster, Rami N.; Keefe, Andrew J.; Jiang, Shaoyi; Castner, David G.

2013-01-01

This study investigates the grafting of poly-sodium styrene sulfonate (pNaSS) from trichlorosilane/10-undecen-1-yl 2-bromo-2-methylpropionate functionalized Si and Ti substrates by atom transfer radical polymerization (ATRP). The composition, molecular structure, thickness, and topography of the grafted pNaSS films were characterized with x-ray photoelectron spectroscopy (XPS), time-of-flight secondary ion mass spectrometry (ToF-SIMS), variable angle spectroscopic ellipsometry (VASE), and atomic force microscopy (AFM), respectively. XPS and ToF-SIMS results were consistent with the successful grafting of a thick and uniform pNaSS film on both substrates. VASE and AFM scratch tests showed the films were between 25 and 49 nm thick on Si, and between 13 and 35 nm thick on Ti. AFM determined root-mean-square roughness values were ∼2 nm on both Si and Ti substrates. Therefore, ATRP grafting is capable of producing relatively smooth, thick, and chemically homogeneous pNaSS films on Si and Ti substrates. These films will be used in subsequent studies to test the hypothesis that pNaSS-grafted Ti implants preferentially adsorb certain plasma proteins in an orientation and conformation that modulates the foreign body response and promotes formation of new bone. PMID:24482558

Study of nanostructure and ethanol vapor sensing performance of WO3 thin films deposited by e-beam evaporation method under different deposition angles: application in breath analysis devices

NASA Astrophysics Data System (ADS)

Amani, E.; Khojier, K.; Zoriasatain, S.

2018-01-01

This paper studies the effect of deposition angle on the crystallographic structure, surface morphology, porosity and subsequently ethanol vapor sensing performance of e-beam-evaporated WO3 thin films. The WO3 thin films were deposited by e-beam evaporation technique on SiO2/Si substrates under different deposition angles (0°, 30°, and 60°) and then post-annealed at 500 °C with a flow of oxygen for 4 h. Crystallographic structure and surface morphology of the samples were checked using X-ray diffraction method and atomic force microscopy, respectively. Physical adsorption isotherm was also used to measure the porosity and effective surface area of the samples. The electrical response of the samples was studied to different concentrations of ethanol vapor (10-50 ppm) at the temperature range of 140-260 °C and relative humidity of 80%. The results reveal that the WO3 thin film deposited under 30° angle shows more sensitivity to ethanol vapor than the other samples prepared in this work due to the more crystallinity, porosity, and effective surface area. The investigations also show that the sample deposited at 30° can be a good candidate as a breath analysis device at the operating temperature of 240 °C because of its high response, low detection limit, and reliability at high relative humidity.

How gender and boat-side affect shape characteristics of force-angle profiles in single sculling: Insights from functional data analysis.

PubMed

Warmenhoven, John; Cobley, Stephen; Draper, Conny; Harrison, Andrew; Bargary, Norma; Smith, Richard

2018-05-01

To examine whether gender or side of the boat influenced shape characteristics of the force-angle profile in on-water single sculling. Cross-sectional study design. Bivariate functional principal components analysis (bfPCA) was applied to force-angle data to identify the main modes of variance in curves of forty highly skilled male and female rowers (national and international level), rowing at 32 strokes per minute in a single scull boat. Separate discriminant function analyses for each side of the boat showed strong classification of rowers for gender. Force application close to (or closely around) the perpendicular oar position was demonstrated to be different between genders. A mixed ANOVA exploring gender, boat side and their interaction revealed that bow and stroke side forces were also statistically different from each other independently of gender. A main effect, independent of side of the boat, was also present for gender and no interaction was found between gender and boat side. Bow side forces seemingly acted as a driver of power and peak force production, while stroke side forces may have acted as a mediator of propulsive forces with an additional potential role in steering due to known asymmetrical offsets in boat rigging. Results demonstrate that propulsive force differences according to gender and boat-side are evident and must be acknowledged and accounted for before force-angle graphs are explored relative to performance measures. Copyright © 2017. Published by Elsevier Ltd.

MEAM interatomic force calculation subroutine for LAMMPS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stukowski, A.

2010-10-25

Interatomic force and energy calculation subroutine tobe used with the molecular dynamics simulation code LAMMPS (Ref a.). The code evaluates the total energy and atomic forces (energy gradient) according to cubic spine-based variant (Ref b.) of the Modified Embedded Atom Method (MEAM).

Isolating and moving single atoms using silicon nanocrystals

DOEpatents

Carroll, Malcolm S.

2010-09-07

A method is disclosed for isolating single atoms of an atomic species of interest by locating the atoms within silicon nanocrystals. This can be done by implanting, on the average, a single atom of the atomic species of interest into each nanocrystal, and then measuring an electrical charge distribution on the nanocrystals with scanning capacitance microscopy (SCM) or electrostatic force microscopy (EFM) to identify and select those nanocrystals having exactly one atom of the atomic species of interest therein. The nanocrystals with the single atom of the atomic species of interest therein can be sorted and moved using an atomic force microscope (AFM) tip. The method is useful for forming nanoscale electronic and optical devices including quantum computers and single-photon light sources.

Final Technical Report for Award DESC0011912, "Trimodal Tapping Mode Atomic Force Microscopy: Simultaneous 4D Mapping of Conservative and Dissipative Probe-Sample Interactions of Energy-Relevant Materials”

DOE Office of Scientific and Technical Information (OSTI.GOV)

Solares, Santiago D.

The final project report covering the period 7/1/14-6/30/17 provides an overview of the technical accomplishments in the areas of (i) fundamental viscoelasticity, (ii) multifrequency atomic force microscopy, and (iii) characterization of energy-relevant materials with atomic force microscopy. A list of publications supported by the project is also provided.

Microwave ac Zeeman force for ultracold atoms

NASA Astrophysics Data System (ADS)

Fancher, C. T.; Pyle, A. J.; Rotunno, A. P.; Aubin, S.

2018-04-01

We measure the ac Zeeman force on an ultracold gas of 87Rb due to a microwave magnetic field targeted to the 6.8 GHz hyperfine splitting of these atoms. An atom chip produces a microwave near field with a strong amplitude gradient, and we observe a force over three times the strength of gravity. Our measurements are consistent with a simple two-level theory for the ac Zeeman effect and demonstrate its resonant, bipolar, and spin-dependent nature. We observe that the dressed-atom eigenstates gradually mix over time and have mapped out this behavior as a function of magnetic field and detuning. We demonstrate the practical spin selectivity of the force by pushing or pulling a specific spin state while leaving other spin states unmoved.

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Gaigong; Lin, Lin, E-mail: linlin@math.berkeley.edu; Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynmanmore » forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Since the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H{sub 2} and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.« less

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

DOE PAGES

Zhang, Gaigong; Lin, Lin; Hu, Wei; ...

2017-01-27

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynmanmore » forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Sin ce the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H 2 and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.« less

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Gaigong; Lin, Lin; Hu, Wei

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynmanmore » forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Sin ce the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H 2 and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.« less

Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

NASA Astrophysics Data System (ADS)

Zhang, Gaigong; Lin, Lin; Hu, Wei; Yang, Chao; Pask, John E.

2017-04-01

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn-Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann-Feynman forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Since the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann-Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H2 and liquid Al-Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.

Dynamical Casimir-Polder force on a partially dressed atom near a conducting wall

DOE Office of Scientific and Technical Information (OSTI.GOV)

Messina, Riccardo; Vasile, Ruggero; Passante, Roberto

2010-12-15

We study the time evolution of the Casimir-Polder force acting on a neutral atom in front of a perfectly conducting plate, when the system starts its unitary evolution from a partially dressed state. We solve the Heisenberg equations for both atomic and field quantum operators, exploiting a series expansion with respect to the electric charge and an iterative technique. After discussing the behavior of the time-dependent force on an initially partially dressed atom, we analyze a possible experimental scheme to prepare the partially dressed state and the observability of this new dynamical effect.

Experimental comparative study of doublet and triplet impinging atomization of gelled fuel based on PIV

NASA Astrophysics Data System (ADS)

Yang, Jian-lu; Li, Ning; Weng, Chun-sheng

2016-10-01

Gelled propellant is promising for future aerospace application because of its combination of the advantages of solid propellants and liquid propellants. An effort was made to reveal the atomization properties of gelled fuel by particle image velocimetry (PIV) system. The gelled fuel which was formed by gasoline and Nano-silica was atomized using a like-doublet impingement injector and an axisymmetric like-triplet impingement injector. The orifice diameter and length of the nozzle used in this work were of 0.8mm, 4.8mm, respectively. In the impinging spray process, the impingement angles were set at 90° and 120°, and the injection pressures were of 0.50MPa and 1.00MPa. The distance from the exit of the orifice to the impingement point was fixed at 9.6mm. In this study, high-speed visualization and temporal resolution particle image velocimetry techniques were employed to investigate the impingement atomization characteristics. The experimental investigation demonstrated that a long narrow high speed droplets belt formed around the axis of symmetry in the like-doublet impinging atomization area. However, there was no obvious high-speed belt with impingement angle 2θ = 90° and two high-speed belts appeared with impingement angle 2θ = 120° in the like-doublet impingement spray field. The high droplet velocity zone of the like-doublet impingement atomization symmetrically distributed around the central axis, and that of the like-triplet impingement spray deflected to the left of the central axis - opposite of injector. Although the droplets velocity distribution was asymmetry of like-triplet impingement atomization, the injectors were arranged like axisymmetric conical shape, and the cross section of spray area was similar to a circle rather than a narrow rectangle like the like-doublet impingement atomization.

Use of Atomic Oxygen for Increased Water Contact Angles of Various Polymers for Biomedical Applications

NASA Technical Reports Server (NTRS)

deGroh, Kim; Berger, Lauren; Roberts, Lily

2009-01-01

The purpose of this study was to determine the effect of atomic oxygen (AO) exposure on the hydrophilicity of nine different polymers for biomedical applications. Atomic oxygen treatment can alter the chemistry and morphology of polymer surfaces, which may increase the adhesion and spreading of cells on Petri dishes and enhance implant growth. Therefore, nine different polymers were exposed to atomic oxygen and water-contact angle, or hydrophilicity, was measured after exposure. To determine whether hydrophilicity remains static after initial atomic oxygen exposure, or changes with higher fluence exposures, the contact angles between the polymer and water droplet placed on the polymer s surface were measured versus AO fluence. The polymers were exposed to atomic oxygen in a 100-W, 13.56-MHz radio frequency (RF) plasma asher, and the treatment was found to significantly alter the hydrophilicity of non-fluorinated polymers. Pristine samples were compared with samples that had been exposed to AO at various fluence levels. Minimum and maximum fluences for the ashing trials were set based on the effective AO erosion of a Kapton witness coupon in the asher. The time intervals for ashing were determined by finding the logarithmic values of the minimum and maximum fluences. The difference of these two values was divided by the desired number of intervals (ideally 10). The initial desired fluence was then multiplied by this result (2.37), as was each subsequent desired fluence. The flux in the asher was determined to be approximately 3.0 x 10(exp 15) atoms/sq cm/sec, and each polymer was exposed to a maximum fluence of 5.16 x 10(exp 20) atoms/sq cm.

Fast computation of high energy elastic collision scattering angle for electric propulsion plume simulation

NASA Astrophysics Data System (ADS)

Araki, Samuel J.

2016-11-01

In the plumes of Hall thrusters and ion thrusters, high energy ions experience elastic collisions with slow neutral atoms. These collisions involve a process of momentum exchange, altering the initial velocity vectors of the collision pair. In addition to the momentum exchange process, ions and atoms can exchange electrons, resulting in slow charge-exchange ions and fast atoms. In these simulations, it is particularly important to accurately perform computations of ion-atom elastic collisions in determining the plume current profile and assessing the integration of spacecraft components. The existing models are currently capable of accurate calculation but are not fast enough such that the calculation can be a bottleneck of plume simulations. This study investigates methods to accelerate an ion-atom elastic collision calculation that includes both momentum- and charge-exchange processes. The scattering angles are pre-computed through a classical approach with ab initio spin-orbit free potential and are stored in a two-dimensional array as functions of impact parameter and energy. When performing a collision calculation for an ion-atom pair, the scattering angle is computed by a table lookup and multiple linear interpolations, given the relative energy and randomly determined impact parameter. In order to further accelerate the calculations, the number of collision calculations is reduced by properly defining two cut-off cross-sections for the elastic scattering. In the MCC method, the target atom needs to be sampled; however, it is confirmed that initial target atom velocity does not play a significant role in typical electric propulsion plume simulations such that the sampling process is unnecessary. With these implementations, the computational run-time to perform a collision calculation is reduced significantly compared to previous methods, while retaining the accuracy of the high fidelity models.

HAADF-STEM atom counting in atom probe tomography specimens: Towards quantitative correlative microscopy.

PubMed

Lefebvre, W; Hernandez-Maldonado, D; Moyon, F; Cuvilly, F; Vaudolon, C; Shinde, D; Vurpillot, F

2015-12-01

The geometry of atom probe tomography tips strongly differs from standard scanning transmission electron microscopy foils. Whereas the later are rather flat and thin (<20 nm), tips display a curved surface and a significantly larger thickness. As far as a correlative approach aims at analysing the same specimen by both techniques, it is mandatory to explore the limits and advantages imposed by the particular geometry of atom probe tomography specimens. Based on simulations (electron probe propagation and image simulations), the possibility to apply quantitative high angle annular dark field scanning transmission electron microscopy to of atom probe tomography specimens has been tested. The influence of electron probe convergence and the benefice of deconvolution of electron probe point spread function electron have been established. Atom counting in atom probe tomography specimens is for the first time reported in this present work. It is demonstrated that, based on single projections of high angle annular dark field imaging, significant quantitative information can be used as additional input for refining the data obtained by correlative analysis of the specimen in APT, therefore opening new perspectives in the field of atomic scale tomography. Copyright © 2015 Elsevier B.V. All rights reserved.

Motion of Cesium Atoms in the One-Dimensional Magneto-Optical Trap

NASA Technical Reports Server (NTRS)

Li, Yimin; Chen, Xuzong; Wang, Qingji; Wang, Yiqiu

1996-01-01

The force to which Cs atoms are subjected in the one-dimensional magneto-optical trap (lD-MOT) is calculated, and properties of this force are discussed. Several methods to increase the number of Cs atoms in the lD-MOT are presented on the basis of the analysis of the capture and escape of Cs atoms in the ID-MOT.

A universal strategy for the creation of machine learning-based atomistic force fields

NASA Astrophysics Data System (ADS)

Huan, Tran Doan; Batra, Rohit; Chapman, James; Krishnan, Sridevi; Chen, Lihua; Ramprasad, Rampi

2017-09-01

Emerging machine learning (ML)-based approaches provide powerful and novel tools to study a variety of physical and chemical problems. In this contribution, we outline a universal strategy to create ML-based atomistic force fields, which can be used to perform high-fidelity molecular dynamics simulations. This scheme involves (1) preparing a big reference dataset of atomic environments and forces with sufficiently low noise, e.g., using density functional theory or higher-level methods, (2) utilizing a generalizable class of structural fingerprints for representing atomic environments, (3) optimally selecting diverse and non-redundant training datasets from the reference data, and (4) proposing various learning approaches to predict atomic forces directly (and rapidly) from atomic configurations. From the atomistic forces, accurate potential energies can then be obtained by appropriate integration along a reaction coordinate or along a molecular dynamics trajectory. Based on this strategy, we have created model ML force fields for six elemental bulk solids, including Al, Cu, Ti, W, Si, and C, and show that all of them can reach chemical accuracy. The proposed procedure is general and universal, in that it can potentially be used to generate ML force fields for any material using the same unified workflow with little human intervention. Moreover, the force fields can be systematically improved by adding new training data progressively to represent atomic environments not encountered previously.

Effects of Screw Configuration on the Preload Force of Implant-Abutment Screws.

PubMed

Zipprich, Holger; Rathe, Florian; Pinz, Sören; Schlotmann, Luca; Lauer, Hans-Christoph; Ratka, Christoph

The aim of this study was to investigate the effects of tightening torque, screw head angle, and thread number on the preload force of abutment screws. The test specimens consisted of three self-manufactured components (ie, a thread sleeve serving as an implant analog, an abutment analog, and an abutment screw). The abutment screws were fabricated with metric M1.6 external threads. The thread number varied between one and seven threads. The screw head angles were produced in eight varying angles (30 to 180 degrees). A sensor unit simultaneously measured the preload force of the screw and the torsion moment inside the screw shank. The tightening of the screw with the torque wrench was performed in five steps (15 to 35 Ncm). The torque wrench was calibrated before each step. Only the tightening torque and screw head angle affected the resulting preload force of the implant-abutment connection. The thread number had no effect. There was an approximately linear correlation between tightening torque and preload force. The tightening torque and screw head angle were the only study parameters that affected the resulting preload force of the abutment screw. The results obtained from this experiment are valid only for a single torque condition. Further investigations are needed that analyze other parameters that affect preload force. Once these parameters are known, it will add value for a strong, but detachable connection between the implant and abutment. Short implants and flat-to-flat connections especially will benefit significantly from this knowledge.

Surface and capillary forces encountered by zinc sulfide microspheres in aqueous electrolyte.

PubMed

Gillies, Graeme; Kappl, Michael; Butt, Hans-Jürgen

2005-06-21

The colloid probe technique was used to investigate the interactions between individual zinc sulfide (ZnS) microspheres and an air bubble in electrolyte solution. Incorporation of zinc ions into the electrolyte solution overcomes the disproportionate zinc ion dissolution and mimics high-volume-fraction conditions common in flotation. Determined interaction forces revealed a distinct lack of long-ranged hydrophobic forces, indicated by the presence of a DLVO repulsion prior to particle engulfment. Single microsphere contact angles were determined from particle-bubble interactions. Contact angles increased with decreasing radii and with surface oxidation. Surface modification by the absorption of copper and subsequently potassium O-ethyldithiocarbonate (KED) reduced repulsive forces and strongly increased contact angles.

The Chemical Structure and Acid Deterioration of Paper.

ERIC Educational Resources Information Center

Hollinger, William K., Jr.

1984-01-01

Describes the chemical structure of paper, including subatomic particles, atoms and molecules, and the forces that bond atoms into molecules, molecules into chains, chains into sheets, and sheets into layers. Acid is defined, and the deleterious role of acid in breaking the forces that bond atoms into molecules is detailed. (EJS)

Dynamic-force spectroscopy measurement with precise force control using atomic-force microscopy probe

NASA Astrophysics Data System (ADS)

Takeuchi, Osamu; Miyakoshi, Takaaki; Taninaka, Atsushi; Tanaka, Katsunori; Cho, Daichi; Fujita, Machiko; Yasuda, Satoshi; Jarvis, Suzanne P.; Shigekawa, Hidemi

2006-10-01

The accuracy of dynamic-force spectroscopy (DFS), a promising technique of analyzing the energy landscape of noncovalent molecular bonds, was reconsidered in order to justify the use of an atomic-force microscopy (AFM) cantilever as a DFS force probe. The advantages and disadvantages caused, for example, by the force-probe hardness were clarified, revealing the pivotal role of the molecular linkage between the force probe and the molecular bonds. It was shown that the feedback control of the loading rate of tensile force enables us a precise DFS measurement using an AFM cantilever as the force probe.

Characterization of single α-tracks by photoresist detection and AFM analysis-focus on biomedical science and technology

NASA Astrophysics Data System (ADS)

Falzone, Nadia; Myhra, Sverre; Chakalova, Radka; Hill, Mark A.; Thomson, James; Vallis, Katherine A.

2013-11-01

The interactions between energetic ions and biological and/or organic target materials have recently attracted theoretical and experimental attention, due to their implications for detector and device technologies, and for therapeutic applications. Most of the attention has focused on detection of the primary ionization tracks, and their effects, while recoil target atom tracks remain largely unexplored. Detection of tracks by a negative tone photoresist (SU-8), followed by standard development, in combination with analysis by atomic force microscopy, shows that both primary and recoil tracks are revealed as conical spikes, and can be characterized at high spatial resolution. The methodology has the potential to provide detailed information about single impact events, which may lead to more effective and informative detector technologies and advanced therapeutic procedures. In comparison with current characterization methods the advantageous features include: greater spatial resolution by an order of magnitude (20 nm) detection of single primary and associated recoil tracks; increased range of fluence (to 2.5 × 109 cm-2) sensitivity to impacts at grazing angle incidence; and better definition of the lateral interaction volume in target materials.

The neuronal porosome complex in health and disease

PubMed Central

Naik, Akshata R; Lewis, Kenneth T

2015-01-01

Cup-shaped secretory portals at the cell plasma membrane called porosomes mediate the precision release of intravesicular material from cells. Membrane-bound secretory vesicles transiently dock and fuse at the base of porosomes facing the cytosol to expel pressurized intravesicular contents from the cell during secretion. The structure, isolation, composition, and functional reconstitution of the neuronal porosome complex have greatly progressed, providing a molecular understanding of its function in health and disease. Neuronal porosomes are 15 nm cup-shaped lipoprotein structures composed of nearly 40 proteins, compared to the 120 nm nuclear pore complex composed of >500 protein molecules. Membrane proteins compose the porosome complex, making it practically impossible to solve its atomic structure. However, atomic force microscopy and small-angle X-ray solution scattering studies have provided three-dimensional structural details of the native neuronal porosome at sub-nanometer resolution, providing insights into the molecular mechanism of its function. The participation of several porosome proteins previously implicated in neurotransmission and neurological disorders, further attest to the crosstalk between porosome proteins and their coordinated involvement in release of neurotransmitter at the synapse. PMID:26264442

Experimental Demonstration of a Synthetic Lorentz Force by Using Radiation Pressure.

PubMed

Šantić, N; Dubček, T; Aumiler, D; Buljan, H; Ban, T

2015-09-02

Synthetic magnetism in cold atomic gases opened the doors to many exciting novel physical systems and phenomena. Ubiquitous are the methods used for the creation of synthetic magnetic fields. They include rapidly rotating Bose-Einstein condensates employing the analogy between the Coriolis and the Lorentz force, and laser-atom interactions employing the analogy between the Berry phase and the Aharonov-Bohm phase. Interestingly, radiation pressure - being one of the most common forces induced by light - has not yet been used for synthetic magnetism. We experimentally demonstrate a synthetic Lorentz force, based on the radiation pressure and the Doppler effect, by observing the centre-of-mass motion of a cold atomic cloud. The force is perpendicular to the velocity of the cold atomic cloud, and zero for the cloud at rest. Our novel concept is straightforward to implement in a large volume, for a broad range of velocities, and can be extended to different geometries.

Note: Effect of the parasitic forced vibration in an atom gravimeter

NASA Astrophysics Data System (ADS)

Chen, Le-Le; Luo, Qin; Zhang, Heng; Duan, Xiao-Chun; Zhou, Min-Kang; Hu, Zhong-Kun

2018-06-01

The vibration isolator usually plays an important role in atom interferometry gravimeters to improve their sensitivity. We show that the parasitic forced vibration of the Raman mirror, which is induced by external forces acting on the vibration isolator, can cause a bias in atom gravimeters. The mechanism of how this effect induces an additional phase shift in our interferometer is analyzed. Moreover, modulation experiments are performed to measure the dominant part of this effect, which is caused by the magnetic force between the passive vibration isolator and the coil of the magneto-optic trap. In our current apparatus, this forced vibration contributes a systematic error of -2.3(2) × 10-7 m/s2 when the vibration isolator works in the passive isolation mode. Even suppressed with an active vibration isolator, this effect can still contribute -6(1) × 10-8 m/s2; thus, it should be carefully considered in precision atom gravimeters.

Analytical Model of the Nonlinear Dynamics of Cantilever Tip-Sample Surface Interactions for Various Acoustic-Atomic Force Microscopies

NASA Technical Reports Server (NTRS)

Cantrell, John H., Jr.; Cantrell, Sean A.

2008-01-01

A comprehensive analytical model of the interaction of the cantilever tip of the atomic force microscope (AFM) with the sample surface is developed that accounts for the nonlinearity of the tip-surface interaction force. The interaction is modeled as a nonlinear spring coupled at opposite ends to linear springs representing cantilever and sample surface oscillators. The model leads to a pair of coupled nonlinear differential equations that are solved analytically using a standard iteration procedure. Solutions are obtained for the phase and amplitude signals generated by various acoustic-atomic force microscope (A-AFM) techniques including force modulation microscopy, atomic force acoustic microscopy, ultrasonic force microscopy, heterodyne force microscopy, resonant difference-frequency atomic force ultrasonic microscopy (RDF-AFUM), and the commonly used intermittent contact mode (TappingMode) generally available on AFMs. The solutions are used to obtain a quantitative measure of image contrast resulting from variations in the Young modulus of the sample for the amplitude and phase images generated by the A-AFM techniques. Application of the model to RDF-AFUM and intermittent soft contact phase images of LaRC-cp2 polyimide polymer is discussed. The model predicts variations in the Young modulus of the material of 24 percent from the RDF-AFUM image and 18 percent from the intermittent soft contact image. Both predictions are in good agreement with the literature value of 21 percent obtained from independent, macroscopic measurements of sheet polymer material.

Novel characteristics of traction force in biliary self-expandable metallic stents.

PubMed

Hori, Yasuki; Hayashi, Kazuki; Yoshida, Michihiro; Naitoh, Itaru; Ban, Tesshin; Miyabe, Katsuyuki; Kondo, Hiromu; Nishi, Yuji; Umemura, Shuichiro; Fujita, Yasuaki; Natsume, Makoto; Kato, Akihisa; Ohara, Hirotaka; Joh, Takashi

2017-05-01

In recent years, knowledge concerning the mechanical properties of self-expandable metallic stents (SEMS) has increased. In a previous study, we defined traction force and traction momentum and reported that these characteristics are important for optimal stent deployment. However, traction force and traction momentum were represented as relative values and were not evaluated in various conditions. The purpose of the present study was to measure traction force in various situations assumed during SEMS placement. Traction force and traction momentum were measured in non-stricture, stricture, and angled stricture models using in-house equipment. Stricture and angled stricture models had significantly higher traction force and traction momentum than those of the non-stricture model (stricture vs non-stricture: traction force, 7.2 N vs 1.4 N, P < 0.001; traction momentum, 237.8 Ns vs 62.3 Ns, P = 0.001; angled stricture vs non-stricture: traction force, 7.4 N vs 1.4 N, P < 0.001; traction momentum, 307.2 Ns vs 62.3 Ns, P < 0.001). Traction force was variable during SEMS placement and was categorized into five different stages, which were similar in both the stricture and angled stricture models. We measured traction force and traction momentum under simulated clinical conditions and demonstrated that strictures and the angular positioning of the stent influenced the traction force. Clinicians should be aware of the transition of the traction force and should schedule X-ray imaging during SEMS placement. © 2017 Japan Gastroenterological Endoscopy Society.

2D simulations of orthogonal cutting of CFRP: Effect of tool angles on parameters of cut and chip morphology

NASA Astrophysics Data System (ADS)

Benhassine, Mehdi; Rivière-Lorphèvre, Edouard; Arrazola, Pedro-Jose; Gobin, Pierre; Dumas, David; Madhavan, Vinay; Aizpuru, Ohian; Ducobu, François

2018-05-01

Carbon-fiber reinforced composites (CFRP) are attractive materials for lightweight designs in applications needing good mechanical properties. Machining of such materials can be harder than metals due to their anisotropic behavior. In addition, the combination of the fibers and resin mechanical properties must also include the fiber orientation. In the case of orthogonal cutting, the tool inclination, rake angle or cutting angle usually influence the cutting process but such a detailed investigation is currently lacking in a 2D configuration. To address this issue, a model has been developed with Abaqus Explicit including Hashin damage. This model has been validated with experimental results from the literature. The effects of the tool parameters (rake angle, clearance angle) on the tool cutting forces, CFRP chip morphology and surface damage are herewith studied. It is shown that 90° orientation for the CFRP increases the surface damage. The rake angle has a minimal effect on the cutting forces but modifies the chip formation times. The feed forces are increased with increasing rake angle.

Measurement of Aerodynamic Forces for Various Mean Angles of Attack on an Airfoil Oscillating in Pitch and on Two Finite-span Wings Oscillating in Bending with Emphasis on Damping in the Stall

NASA Technical Reports Server (NTRS)

Rainey, A Gerald

1957-01-01

The oscillating air forces on a two-dimensional wing oscillating in pitch about the midchord have been measured at various mean angles of attack and at Mach numbers of 0.35 and 0.7. The magnitudes of normal-force and pitching-moment coefficients were much higher at high angles of attack than at low angles of attack for some conditions. Large regions of negative damping in pitch were found, and it was shown that the effect of increasing the Mach number 0.35 to 0.7 was to decrease the initial angle of attack at which negative damping occurred. Measurements of the aerodynamic damping of a 10-percent-thick and of a 3-percent-thick finite-span wing oscillating in the first bending mode indicate no regions of negative damping for this type of motion over the range of variables covered. The damping measured at high angles of attack was generally larger than that at low angles of attack. (author)

Apparent-contact-angle model at partial wetting and evaporation: impact of surface forces.

PubMed

Janeček, V; Nikolayev, V S

2013-01-01

This theoretical and numerical study deals with evaporation of a fluid wedge in contact with its pure vapor. The model describes a regime where the continuous wetting film is absent and the actual line of the triple gas-liquid-solid contact appears. A constant temperature higher than the saturation temperature is imposed at the solid substrate. The fluid flow is solved in the lubrication approximation. The introduction of the surface forces in the case of the partial wetting is discussed. The apparent contact angle (the gas-liquid interface slope far from the contact line) is studied numerically as a function of the substrate superheating, contact line velocity, and parameters related to the solid-fluid interaction (Young and microscopic contact angles, Hamaker constant, etc.). The dependence of the apparent contact angle on the substrate temperature is in agreement with existing approaches. For water, the apparent contact angle may be 20° larger than the Young contact angle for 1 K superheating. The effect of the surface forces on the apparent contact angle is found to be weak.

Apparent-contact-angle model at partial wetting and evaporation: Impact of surface forces

NASA Astrophysics Data System (ADS)

Janeček, V.; Nikolayev, V. S.

2013-01-01

This theoretical and numerical study deals with evaporation of a fluid wedge in contact with its pure vapor. The model describes a regime where the continuous wetting film is absent and the actual line of the triple gas-liquid-solid contact appears. A constant temperature higher than the saturation temperature is imposed at the solid substrate. The fluid flow is solved in the lubrication approximation. The introduction of the surface forces in the case of the partial wetting is discussed. The apparent contact angle (the gas-liquid interface slope far from the contact line) is studied numerically as a function of the substrate superheating, contact line velocity, and parameters related to the solid-fluid interaction (Young and microscopic contact angles, Hamaker constant, etc.). The dependence of the apparent contact angle on the substrate temperature is in agreement with existing approaches. For water, the apparent contact angle may be 20∘ larger than the Young contact angle for 1 K superheating. The effect of the surface forces on the apparent contact angle is found to be weak.

Increasing FSW join strength by optimizing feed rate, rotating speed and pin angle

NASA Astrophysics Data System (ADS)

Darmadi, Djarot B.; Purnowidodo, Anindito; Siswanto, Eko

2017-10-01

Principally the join in Friction Stir Welding (FSW) is formed due to mechanical bonding. At least there are two factors determines the quality of this join, first is the temperature in the area around the interface and secondly the intense of mixing forces in nugget zone to create the mechanical bonding. The adequate temperature creates good flowability of the nugget zone and an intensive mixing force produces homogeneous strong bonding. Based on those two factors in this research the effects of feed rate, rotating speed and pin angle of the FSW process to the tensile strength of resulted join are studied. The true experimental method was used. Feed rate was varied at 24, 42, 55 and 74 mm/minutes and from the experimental results, it can be concluded that the higher feed rate decreases the tensile strength of weld join and it is believed due to the lower heat embedded in the material. Inversely, the higher rotating speed increases the join’s tensile strength as a result of higher heat embedded in base metal and higher mixing force in the nugget zone. The rotating speed were 1842, 2257 and 2904 RPMs. The pin angle determines the direction of mixing force. With variation of pin angle: 0°, 4°, 8° and 12° the higher pin angle generally increases the tensile strength because of more intensive mixing force. For 12° pin angle the lower tensile strength is found since the force tends to push out the nugget area from the joint gap.

(1R,4R,7S)-1,7-Dimethyl-7-(phenyl-sulfonyl-meth-yl)spiro-[bicyclo-[2.2.1]heptane-2,2'-1,3-dioxolane].

PubMed

Wang, Ya-Wen; Peng, Yu

2007-12-06

In the title compound, C(18)H(24)O(4)S, the chiral bicyclo-[2.2.1]heptane group is not symmetrical due to the influence of the substituents. The angle between the three-atom bridge plane and the four-atom planes of the boat-shaped six-membered ring are 55.07 (19) and 56.24 (19)°. The bridgehead angle is 92.75 (17)°.

High angle-of-attack aerodynamic characteristics of crescent and elliptic wings

NASA Technical Reports Server (NTRS)

Vandam, C. P.

1989-01-01

Static longitudinal and lateral-directional forces and moments were measured for elliptic- and crescent-wing models at high angles-of-attack in the NASA Langley 14 by 22-Ft Subsonic Tunnel. The forces and moments were obtained for an angle-of-attack range including stall and post-stall conditions at a Reynolds number based on the average wing chord of about 1.8 million. Flow-visualization photographs using a mixture of oil and titanium-dioxide were also taken for several incidence angles. The force and moment data and the flow-visualization results indicated that the crescent wing model with its highly swept tips produced much better high angle-of-attack aerodynamic characteristics than the elliptic model. Leading-edge separation-induced vortex flow over the highly swept tips of the crescent wing is thought to produce this improved behavior at high angles-of-attack. The unique planform design could result in safer and more efficient low-speed airplanes.

Sterically allowed configuration space for amino acid dipeptides

NASA Astrophysics Data System (ADS)

Caballero, Diego; Maatta, Jukka; Sammalkorpi, Maria; O'Hern, Corey; Regan, Lynne

2014-03-01

Despite recent improvements in computational methods for protein design, we still lack a quantitative, predictive understanding of the intrinsic propensities for amino acids to be in particular backbone or side-chain conformations. This question has remained unsettled for years because of the discrepancies between different experimental approaches. To address it, I performed all-atom hard-sphere simulations of hydrophobic residues with stereo-chemical constraints and non-attractive steric interactions between non-bonded atoms for ALA, ILE, LEU and VAL dipeptide mimetics. For these hard-sphere MD simulations, I show that transitions between α-helix and β-sheet structures only occur when the bond angle τ(N -Cα - C) >110° , and the probability distribution of bond angles for structures in the `bridge' region of ϕ- ψ space is shifted to larger angles compared to that in other regions. In contrast, the relevant bond-angle distributions obtained from most molecular dynamics packages are broader and shifter to larger values. I encounter similar correlations between bond angles and side-chain dihedral angles. The success of these studies is an argument for re-incorporating local stereochemical constraints into computational protein design methodology.

Tunable plasmon-induced transparency effect based on self-asymmetric H-shaped resonators meta-atoms

NASA Astrophysics Data System (ADS)

Cheng, Zhaoxiang; Chen, Lin; Zang, Xiaofei; Cai, Bin; Peng, Yan; Zhu, Yiming

2015-03-01

We have proposed and demonstrated a tunable plasmon-induced transparency (PIT) effect from two ways, based on self-asymmetric H-shaped resonators (AHR) meta-atoms. The tunable PIT effect is realized via varying polarization angles and coupling distances. First, by proper design, transition from PIT mode to dipole mode is theoretically and experimentally demonstrated by simply adjusting the polarization angle. Also, the manipulation of ‘dark-mode’ resonance intensity from strong to weak is achieved by varying coupling strength with different distances, which provided insight into the magnetic coupling hybridization mechanism. Prospectively, due to its special tunable characteristics, the AHR meta-atoms may be widely used in slow light, filters and switch devices.

Controlling Casimir force via coherent driving field

NASA Astrophysics Data System (ADS)

Ahmad, Rashid; Abbas, Muqaddar; Ahmad, Iftikhar; Qamar, Sajid

2016-04-01

A four level atom-field configuration is used to investigate the coherent control of Casimir force between two identical plates made up of chiral atomic media and separated by vacuum of width d. The electromagnetic chirality-induced negative refraction is obtained via atomic coherence. The behavior of Casimir force is investigated using Casimir-Lifshitz formula. It is noticed that Casimir force can be switched from repulsive to attractive and vice versa via coherent control of the driving field. This switching feature provides new possibilities of using the repulsive Casimir force in the development of new emerging technologies, such as, micro-electro-mechanical and nano-electro-mechanical systems, i.e., MEMS and NEMS, respectively.

Dislocation structures and electrical conduction properties of low angle tilt grain boundaries in LiNbO{sub 3}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Furushima, Yuho; Nakamura, Atsutomo, E-mail: nakamura@numse.nagoya-u.ac.jp; Toyoura, Kazuaki

Dislocations in crystalline materials constitute unique, atomic-scale, one-dimensional structure and have a potential to induce peculiar physical properties that are not found in the bulk. In this study, we fabricated LiNbO{sub 3} bicrystals with low angle tilt grain boundaries and investigated the relationship between the atomic structure of the boundary dislocations and their electrical conduction properties. Observations by using transmission electron microscopy revealed that dislocation structures at the (0001) low angle tilt grain boundaries depend on the tilt angle of the boundaries. Specifically, the characteristic dislocation structures with a large Burgers vector were formed in the boundary with the tiltmore » angle of 2°. It is noteworthy that only the grain boundary of 2° exhibits distinct electrical conductivity after reduction treatment, although LiNbO{sub 3} is originally insulating. This unique electrical conductivity is suggested to be due to the characteristic dislocation structures with a large Burgers vector.« less

Ultra-wideband, Wide Angle and Polarization-insensitive Specular Reflection Reduction by Metasurface based on Parameter-adjustable Meta-Atoms

PubMed Central

Su, Jianxun; Lu, Yao; Zhang, Hui; Li, Zengrui; (Lamar) Yang, Yaoqing; Che, Yongxing; Qi, Kainan

2017-01-01

In this paper, an ultra-wideband, wide angle and polarization-insensitive metasurface is designed, fabricated, and characterized for suppressing the specular electromagnetic wave reflection or backward radar cross section (RCS). Square ring structure is chosen as the basic meta-atoms. A new physical mechanism based on size adjustment of the basic meta-atoms is proposed for ultra-wideband manipulation of electromagnetic (EM) waves. Based on hybrid array pattern synthesis (APS) and particle swarm optimization (PSO) algorithm, the selection and distribution of the basic meta-atoms are optimized simultaneously to obtain the ultra-wideband diffusion scattering patterns. The metasurface can achieve an excellent RCS reduction in an ultra-wide frequency range under x- and y-polarized normal incidences. The new proposed mechanism greatly extends the bandwidth of RCS reduction. The simulation and experiment results show the metasurface can achieve ultra-wideband and polarization-insensitive specular reflection reduction for both normal and wide-angle incidences. The proposed methodology opens up a new route for realizing ultra-wideband diffusion scattering of EM wave, which is important for stealth and other microwave applications in the future. PMID:28181593

Ultra-wideband, Wide Angle and Polarization-insensitive Specular Reflection Reduction by Metasurface based on Parameter-adjustable Meta-Atoms.

PubMed

Su, Jianxun; Lu, Yao; Zhang, Hui; Li, Zengrui; Lamar Yang, Yaoqing; Che, Yongxing; Qi, Kainan

2017-02-09

In this paper, an ultra-wideband, wide angle and polarization-insensitive metasurface is designed, fabricated, and characterized for suppressing the specular electromagnetic wave reflection or backward radar cross section (RCS). Square ring structure is chosen as the basic meta-atoms. A new physical mechanism based on size adjustment of the basic meta-atoms is proposed for ultra-wideband manipulation of electromagnetic (EM) waves. Based on hybrid array pattern synthesis (APS) and particle swarm optimization (PSO) algorithm, the selection and distribution of the basic meta-atoms are optimized simultaneously to obtain the ultra-wideband diffusion scattering patterns. The metasurface can achieve an excellent RCS reduction in an ultra-wide frequency range under x- and y-polarized normal incidences. The new proposed mechanism greatly extends the bandwidth of RCS reduction. The simulation and experiment results show the metasurface can achieve ultra-wideband and polarization-insensitive specular reflection reduction for both normal and wide-angle incidences. The proposed methodology opens up a new route for realizing ultra-wideband diffusion scattering of EM wave, which is important for stealth and other microwave applications in the future.

Modeling of crack growth under mixed-mode loading by a molecular dynamics method and a linear fracture mechanics approach

NASA Astrophysics Data System (ADS)

Stepanova, L. V.

2017-12-01

Atomistic simulations of the central crack growth process in an infinite plane medium under mixed-mode loading using Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS), a classical molecular dynamics code, are performed. The inter-atomic potential used in this investigation is the Embedded Atom Method (EAM) potential. Plane specimens with an initial central crack are subjected to mixed-mode loadings. The simulation cell contains 400,000 atoms. The crack propagation direction angles under different values of the mixity parameter in a wide range of values from pure tensile loading to pure shear loading in a wide range of temperatures (from 0.1 K to 800 K) are obtained and analyzed. It is shown that the crack propagation direction angles obtained by molecular dynamics coincide with the crack propagation direction angles given by the multi-parameter fracture criteria based on the strain energy density and the multi-parameter description of the crack-tip fields. The multi-parameter fracture criteria are based on the multi-parameter stress field description taking into account the higher order terms of the Williams series expansion of the crack tip fields.

Determination of the Contact Angle Based on the Casimir Effect

NASA Technical Reports Server (NTRS)

Mazuruk, K.; Volz, M. P.

2015-01-01

In several crystal growth processed based on capillarity, a melt comes into contact with a crucible wall at an angle defined as the contact angle. For molten metals and semiconductors, this contact angle is dependent upon both the crucible and melt material and typical values fall in the range 80-170deg. However, on a microscopic scale, there does not exist a precise and sharp contact angle but rather the melt and solid surfaces merge smoothly and continuously over a distance of up to several micrometers. Accurate modeling requires a more advanced treatment of this interaction. The interaction between the melt and solid surfaces can be calculated by considering two forces: a short-range repulsive force and a longer range (up to a few micrometers) Casimir force. The Casimir force between the two bodies of complex geometry is calculated using a retarded temperature Green's function (Matsubara type) for the photon in the medium. The governing equations are cast in the form of a set of boundary integral equations which are then solved numerically for the case of molten Ge on SiO2. The shape of the molten surface approaching the flat solid body is determined, and the contact angle is defined as the angle between the two surfaces at the microscopically asymptotic distance of 1-2 micrometers. The formulation of this model and the results of the numerical calculations will be presented and discussed.

Effects of Angle Variations in Suspension Push-up Exercise.

PubMed

Gulmez, Irfan

2017-04-01

Gulmez, I. Effects of angle variations in suspension push-up exercise. J Strength Cond Res 31(4): 1017-1023, 2017-This study aimed to determine and compare the amount of loads on the TRX Suspension Trainer (TRX) straps and ground reaction forces at 4 different angles during TRX push-ups. Twenty-eight male (mean age, 24.1 ± 2.9 years; height, 179.4 ± 8.0 m; weight, 78.8 ± 9.8 kg) physical education and sports university students participated in this study. The subjects were tested at TRX angles (0, 15, 30, 45°) during the TRX push-ups. Force data were recorded by a force platform and load cells integrated into the TRX straps. The results show that as the TRX angle was reduced, the load applied to the TRX straps increased and simultaneously the load measured by the force platform decreased. This was true for both the elbow joint changing from flexion to extension and vice versa. When the TRX angle was set at 0° and subjects' elbows were at extension during TRX push-up, 50.4% of the subjects' body weight, and when the elbows were at flexion, 75.3% of the body weight was registered by the sensors on the TRX straps. The results of this study can be used in the calculation of the training load and volume (resistance training programming) during TRX push-up exercises at varying angles.

Novel Approach to Measuring the Droplet Detachment Force from Fibers.

PubMed

Amrei, M M; Venkateshan, D G; D'Souza, N; Atulasimha, J; Tafreshi, H Vahedi

2016-12-20

Determining the force required to detach a droplet from a fiber or from an assembly of fibers is of great importance to many applications. A novel technique is developed in this work to measure this force experimentally by using ferrofluid droplets in a magnetic field. Unlike previous methods reported in the literature, our technique does not require air flow or a mechanical object to detach the droplet from the fiber(s); therefore, it simplifies the experiment and also allows one to study the capillarity of the droplet-fiber system in a more isolated environment. In this article, we investigated the effects of the relative angle between intersecting fibers on the force required to detach a droplet from the fibers in the in-plane or out-of-plane direction. The in-plane and through-plane detachment forces were also predicted via numerical simulation and compared with the experimental results. Good agreement was observed between the numerical and experimental results. It was found that the relative angle between intersecting fibers has no significant effect on the detachment force in the out-of-plane direction. However, the detachment force in the in-plane direction depends strongly on the relative angle between the fibers, and it increases as this angle increases.

Ripple formation on atomically flat cleaved Si surface with roughness of 0.038 nm rms by low-energy Ar{sup 1+} ion bombardment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pahlovy, Shahjada A.; Mahmud, S. F.; Yanagimoto, K.

The authors have conducted research regarding ripple formation on an atomically flat cleaved Si surface by low-energy Ar{sup +} ion bombardment. The cleaved atomically flat and smooth plane of a Si wafer was obtained by cutting vertically against the orientation of a Si (100) wafer. Next, the cleaved surface was sputtered by a 1 keV Ar{sup +} ion beam at ion-incidence angles of 0 deg., 60 deg., 70 deg., and 80 deg. The results confirm the successful ripple formation at ion-incidence angles of 60 deg. - 80 deg. and that the wavelength of the ripples increases with the increase ofmore » the ion-incidence angle, as well as the inverse of ion doses. The direction of the ripple also changes from perpendicular to parallel to the projection of the ion-beam direction along the surface with the increasing ion-incidence angle. The authors have also observed the dose effects on surface roughness of cleaved Si surface at the ion-incidence angle of 60 deg., where the surface roughness increases with the increased ion dose. Finally, to understand the roughening mechanism, the authors studied the scaling behavior, measured the roughness exponent {alpha}, and compared the evolution of scaling regimes with Cuerno's one-dimensional simulation results.« less

Multidimensional characterisation of biomechanical structures by combining Atomic Force Microscopy and Focused Ion Beam: A study of the rat whisker.

PubMed

Adineh, Vahid Reza; Liu, Boyin; Rajan, Ramesh; Yan, Wenyi; Fu, Jing

2015-07-01

Understanding the heterogeneity of biological structures, particularly at the micro/nano scale can offer insights valuable for multidisciplinary research in tissue engineering and biomimicry designs. Here we propose to combine nanocharacterisation tools, particularly Focused Ion Beam (FIB) and Atomic Force Microscopy (AFM) for three dimensional mapping of mechanical modulus and chemical signatures. The prototype platform is applied to image and investigate the fundamental mechanics of the rat face whiskers, a high-acuity sensor used to gain detailed information about the world. Grazing angle FIB milling was first applied to expose the interior cross section of the rat whisker sample, followed by a "lift-out" method to retrieve and position the target sample for further analyses. AFM force spectroscopy measurements revealed a non-uniform pattern of elastic modulus across the cross section, with a range from 0.8GPa to 13.5GPa. The highest elastic modulus was found at the outer cuticle region of the whisker, and values gradually decreased towards the interior cortex and medulla regions. Elemental mapping with EDS confirmed that the interior of the rat whisker is dominated by C, O, N, S, Cl and K, with a significant change of elemental distribution close to the exterior cuticle region. Based on these data, a novel comprehensive three dimensional (3D) elastic modulus model was constructed, and stress distributions under realistic conditions were investigated with Finite Element Analysis (FEA). The simulations could well account for the passive whisker deflections, with calculated resonant frequency as well as force-deflection for the whiskers being in good agreement with reported experimental data. Limitations and further applications are discussed for the proposed FIB/AFM approach, which holds good promise as a unique platform to gain insights on various heterogeneous biomaterials and biomechanical systems. Copyright © 2015 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Changes in motor unit recruitment strategy during pain alters force direction.

PubMed

Tucker, Kylie J; Hodges, Paul W

2010-10-01

Motor unit (MU) recruitment is altered (decreased discharge rate and cessation of discharge in some units, and recruitment of new units) in force-matched contractions during pain compared to contractions performed before pain. As MU's within a motoneurone pool have different force direction properties we hypothesised that altered MU recruitment during experimental knee pain would change the force vector (total force (F(T)): amplitude and angle) generated by the quadriceps. Force was produced at two levels during 1 × 60-s and 3 × 10-s isometric contractions of knee extensors, and recorded by two force transducers at right angles. This enabled calculation of both F(E) (extension force) and F(T). MU recruitment was recorded from the medial and lateral vastii with four fine-wire electrodes. Pain was induced by hypertonic saline injection in the infra-patella fat pad. Nine subjects matched F(E) and six subjects also matched both medial and lateral forces (F(T)) before and during pain. Changes in MU discharge pattern (decreased discharge rate (P<0.001), complete cessation of firing, and recruitment of new units) during pain were associated with a ∼5° change in absolute force angle. As force angle changed in both directions (left/right) for individual subjects with pain there was no change in average F(T) amplitude between conditions. When both medial and lateral forces were matched MU discharge rate decreased (P<0.001) with pain, but, fewer units ceased firing or were newly recruited during pain. Change in motoneurone recruitment during pain alters direction of muscle force. This may be a strategy to avoid pain or protect the painful part. Copyright © 2010 European Federation of International Association for the Study of Pain Chapters. Published by Elsevier Ltd. All rights reserved.

Measurement of local structural configurations associated with reversible photostructural changes in arsenic trisulfide films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, C.Y.; Paesler, M.A.; Sayers, D.E.

1987-12-15

Extended x-ray-absorption fine-structure measurements have been made on three reversible and reproducible cycles of thermally annealed and light-soaked amorphous As/sub 2/S/sub 3/ films. Associated with the light-soaked material are (1) a very small increase in the population of wrong bonds in the first shell, (2) an enlarged As: S: As bond angle with an expansion of As: As distance in the second shell, (3) a larger spread in the distribution of As: S: As bond angles, and (4) an absence of any change in the third As: S shell. From these data, we present the first quantitative correlation between observedmore » local atomic structural changes and measured macroscopic properties that are associated with photodarkening. Our data demonstrate that the photoinduced structural changes mainly involve bonding alterations at S atoms as well as a change in the dihedral angle relationship between adjacent AsS/sub 3/ pyramids joined at S atoms.« less

The Analog Atomic Force Microscope: Measuring, Modeling, and Graphing for Middle School

ERIC Educational Resources Information Center

Goss, Valerie; Brandt, Sharon; Lieberman, Marya

2013-01-01

using an analog atomic force microscope (A-AFM) made from a cardboard box and mailing tubes. Varying numbers of ping pong balls inside the tubes mimic atoms on a surface. Students use a dowel to make macroscale measurements similar to those of a nanoscale AFM tip as it…

Uncertainties in forces extracted from non-contact atomic force microscopy measurements by fitting of long-range background forces.

PubMed

Sweetman, Adam; Stannard, Andrew

2014-01-01

In principle, non-contact atomic force microscopy (NC-AFM) now readily allows for the measurement of forces with sub-nanonewton precision on the atomic scale. In practice, however, the extraction of the often desired 'short-range' force from the experimental observable (frequency shift) is often far from trivial. In most cases there is a significant contribution to the total tip-sample force due to non-site-specific van der Waals and electrostatic forces. Typically, the contribution from these forces must be removed before the results of the experiment can be successfully interpreted, often by comparison to density functional theory calculations. In this paper we compare the 'on-minus-off' method for extracting site-specific forces to a commonly used extrapolation method modelling the long-range forces using a simple power law. By examining the behaviour of the fitting method in the case of two radically different interaction potentials we show that significant uncertainties in the final extracted forces may result from use of the extrapolation method.

Wettability of Y2O3: A Relative Analysis of Thermally Oxidized, Reactively Sputtered and Template Assisted Nanostructured Coatings

PubMed Central

Barshilia, Harish C.; Chaudhary, Archana; Kumar, Praveen; Manikandanath, Natarajan T.

2012-01-01

The wettability of reactively sputtered Y2O3, thermally oxidized Y-Y2O3 and Cd-CdO template assisted Y2O3 coatings has been studied. The wettability of as-deposited Y2O3 coatings was determined by contact angle measurements. The water contact angles for reactively sputtered, thermally oxidized and template assisted Y2O3 nanostructured coatings were 99°, 117° and 155°, respectively. The average surface roughness values of reactively sputtered, thermally oxidized and template assisted Y2O3 coatings were determined by using atomic force microscopy and the corresponding values were 3, 11 and 180 nm, respectively. The low contact angle of the sputter deposited Y2O3 and thermally oxidized Y-Y2O3 coatings is attributed to a densely packed nano-grain like microstructure without any void space, leading to low surface roughness. A water droplet on such surfaces is mostly in contact with a solid surface relative to a void space, leading to a hydrophobic surface (low contact angle). Surface roughness is a crucial factor for the fabrication of a superhydrophobic surface. For Y2O3 coatings, the surface roughness was improved by depositing a thin film of Y2O3 on the Cd-CdO template (average roughness = 178 nm), which resulted in a contact angle greater than 150°. The work of adhesion of water was very high for the reactively sputtered Y2O3 (54 mJ/m2) and thermally oxidized Y-Y2O3 coatings (43 mJ/m2) compared to the Cd-CdO template assisted Y2O3 coating (7 mJ/m2). PMID:28348296

New Integrated Testing System for the Validation of Vehicle-Snow Interaction Models

DTIC Science & Technology

2010-08-06

are individual wheel speeds, accelerator pedal position, vehicle speed, yaw rate, lateral acceleration, steering wheel angle and brake ...forces and moments at each wheel center, vehicle body slip angle , speed, acceleration, yaw rate, roll, and pitch. The profilometer has a 3-D scanning...Stability Program. The test vehicle provides measurements that include three forces and moments at each wheel center, vehicle body slip angle , speed

Knee joint angle affects EMG-force relationship in the vastus intermedius muscle.

PubMed

Saito, Akira; Akima, Hiroshi

2013-12-01

It is not understood how the knee joint angle affects the relationship between electromyography (EMG) and force of four individual quadriceps femoris (QF) muscles. The purpose of this study was to examine the effect of the knee joint angle on the EMG-force relationship of the four individual QF muscles, particularly the vastus intermedius (VI), during isometric knee extensions. Eleven healthy men performed 20-100% of maximal voluntary contraction (MVC) at knee joint angles of 90°, 120° and 150°. Surface EMG of the four QF synergists was recorded and normalized by the root mean square during MVC. The normalized EMG of the four QF synergists at a knee joint angle of 150° was significantly lower than that at 90° and 120° (P < 0.05). Comparing the normalized EMG among the four QF synergists, a significantly lower normalized EMG was observed in the VI at 150° as compared with the other three QF muscles (P < 0.05). These results suggest that the EMG-force relationship of the four QF synergists shifted downward at an extended knee joint angle of 150°. Furthermore, the neuromuscular activation of the VI was the most sensitive to change in muscle length among the four QF synergistic muscles. Copyright © 2013 Elsevier Ltd. All rights reserved.

Joint torques and joint reaction forces during squatting with a forward or backward inclined Smith machine.

PubMed

Biscarini, Andrea; Botti, Fabio M; Pettorossi, Vito E

2013-02-01

We developed a biomechanical model to determine the joint torques and loadings during squatting with a backward/forward-inclined Smith machine. The Smith squat allows a large variety of body positioning (trunk tilt, foot placement, combinations of joint angles) and easy control of weight distribution between forefoot and heel. These distinctive aspects of the exercise can be managed concurrently with the equipment inclination selected to unload specific joint structures while activating specific muscle groups. A backward (forward) equipment inclination decreases (increases) knee torque, and compressive tibiofemoral and patellofemoral forces, while enhances (depresses) hip and lumbosacral torques. For small knee flexion angles, the strain-force on the posterior cruciate ligament increases (decreases) with a backward (forward) equipment inclination, whereas for large knee flexion angles, this behavior is reversed. In the 0 to 60 degree range of knee flexion angles, loads on both cruciate ligaments may be simultaneously suppressed by a 30 degree backward equipment inclination and selecting, for each value of the knee angle, specific pairs of ankle and hip angles. The anterior cruciate ligament is safely maintained unloaded by squatting with backward equipment inclination and uniform/forward foot weight distribution. The conditions for the development of anterior cruciate ligament strain forces are clearly explained.

Failure Mechanisms of the Coating/Metal Interface in Waterborne Coatings: The Effect of Bonding

PubMed Central

Wan, Hongxia; Song, Dongdong; Li, Xiaogang; Zhang, Dawei; Gao, Jin; Du, Cuiwei

2017-01-01

Waterborne coating is the most popular type of coating, and improving its performance is a key point of research. Cathodic delamination is one of the major modes of failure for organic coatings. It refers to the weakening or loss of adhesion between the coating and substrate. Physical and chemical characteristics of coatings have been studied via scanning electron microscopy (SEM), atomic force microscopy (AFM), contact angle measurements, Fourier transform infrared spectroscopy (FTIR), and secondary ion mass spectrometry (SIMS). Early heterogeneous swelling at the metal-coating interface in non-defective coated metals was elucidated using frequency-dependent alternating-current scanning electrochemical microscopy. Two types of coatings (styrene-acrylic coating and terpolymer coating) were compared. The effects of thickness, surface roughness, and chemical bonding on cathodic delamination were investigated. PMID:28772757

Interpolation schemes for peptide rearrangements.

PubMed

Bauer, Marianne S; Strodel, Birgit; Fejer, Szilard N; Koslover, Elena F; Wales, David J

2010-02-07

A variety of methods (in total seven) comprising different combinations of internal and Cartesian coordinates are tested for interpolation and alignment in connection attempts for polypeptide rearrangements. We consider Cartesian coordinates, the internal coordinates used in CHARMM, and natural internal coordinates, each of which has been interfaced to the OPTIM code and compared with the corresponding results for united-atom force fields. We show that aligning the methylene hydrogens to preserve the sign of a local dihedral angle, rather than minimizing a distance metric, provides significant improvements with respect to connection times and failures. We also demonstrate the superiority of natural coordinate methods in conjunction with internal alignment. Checking the potential energy of the interpolated structures can act as a criterion for the choice of the interpolation coordinate system, which reduces failures and connection times significantly.

Internal vibrations of a molecule consisting of rigid segments. I - Non-interacting internal vibrations

NASA Technical Reports Server (NTRS)

He, X. M.; Craven, B. M.

1993-01-01

For molecular crystals, a procedure is proposed for interpreting experimentally determined atomic mean square anisotropic displacement parameters (ADPs) in terms of the overall molecular vibration together with internal vibrations with the assumption that the molecule consists of a set of linked rigid segments. The internal librations (molecular torsional or bending modes) are described using the variable internal coordinates of the segmented body. With this procedure, the experimental ADPs obtained from crystal structure determinations involving six small molecules (sym-trinitrobenzene, adenosine, tetra-cyanoquinodimethane, benzamide, alpha-cyanoacetic acid hydrazide and N-acetyl-L-tryptophan methylamide) have been analyzed. As a consequence, vibrational corrections to the bond lengths and angles of the molecule are calculated as well as the frequencies and force constants for each internal torsional or bending vibration.

Synthesis of poly(3-hydroxybutyrate) nanospheres and deposition thereof into porous thin film

NASA Astrophysics Data System (ADS)

Abid, S.; Raza, Z. A.; Rehman, A.

2016-10-01

Polymeric nanostructures have gained importance in medical science as drug delivery carriers due to their biocompatibility and biodegradability. Polyhydroxybutyrate (PHB) is one of the natural biodegradable polymers used to deliver drugs in the form of nano/microcapsules. In this study, solvent evaporation method has been used for the synthesis of PHB nanospheres using poly(vinyl) alcohol (PVA) both as emulsifier and stabilizer. The produced PHB nanospheres were analyzed using dynamic light scattering and scanning electron microscopy. The size of nanospheres decreased whereas the zeta potential increased on increasing the concentration of emulsifier. The PHB nanospheres were then deposited into porous thin film on a glass surface and characterized against bulk PHB film by using atomic force microscopy, contact angle measurement and x-ray diffraction.

A molecular imprinted SPR biosensor for sensitive determination of citrinin in red yeast rice.

PubMed

Atar, Necip; Eren, Tanju; Yola, Mehmet Lütfi

2015-10-01

A novel and sensitive molecular imprinted surface plasmon resonance (SPR) biosensor was developed for selective determination of citrinin (CIT) in red yeast rice. Firstly, the gold surface of SPR chip was modified with allyl mercaptane. Then, CIT-imprinted poly(2-hydroxyethyl methacrylate-methacryloylamidoglutamic acid) (p(HEMA-MAGA)) film was generated on the gold surface modified with allyl mercaptane. The unmodified and imprinted surfaces were characterized by Fourier transform infrared (FTIR) spectroscopy, atomic force microscopy (AFM) and contact angle measurements. The linearity range and the detection limit were obtained as 0.005-1.0 ng/mL and 0.0017 ng/mL, respectively. The SPR biosensor was applied to determination of CIT in red yeast rice sample. Copyright © 2015 Elsevier Ltd. All rights reserved.

A green synthesis method for large area silver thin film containing nanoparticles.

PubMed

Shinde, N M; Lokhande, A C; Lokhande, C D

2014-07-05

The green synthesis method is inexpensive and convenient for large area deposition of thin films. For the first time, a green synthesis method for large area silver thin film containing nanoparticles is reported. Silver nanostructured films are deposited using silver nitrate solution and guava leaves extract. The study confirmed that the reaction time plays a key role in the growth and shape/size control of silver nanoparticles. The properties of silver films are studied using UV-visible spectrophotometer, scanning electron microscopy (SEM), X-ray diffraction (XRD), atomic force microscopy (AFM), contact angle, Fourier-transform Raman (FT-Raman) spectroscopy and Photoluminescence (PL) techniques. Finally, as an application, these films are used effectively in antibacterial activity study. Copyright © 2014 Elsevier B.V. All rights reserved.

Understanding Organic Film Behavior on Alloy and Metal Oxides

PubMed Central

Raman, Aparna; Quiñones, Rosalynn; Barriger, Lisa; Eastman, Rachel; Parsi, Arash

2010-01-01

Native oxide surfaces of stainless steel 316L and Nitinol alloys and their constituent metal oxides namely, nickel, chromium, molybdenum, manganese, iron and titanium were modified with long chain organic acids to better understand organic film formation. The adhesion and stability of films of octadecylphosphonic acid, octadecylhydroxamic acid, octadecylcarboxylic acid and octadecylsulfonic acid on these substrates was examined in this study. The films formed on these surfaces were analyzed by diffuse reflectance infrared Fourier transform spectroscopy, contact angle goniometry, atomic force microscopy and matrix assisted laser desorption ionization mass spectrometry. The effect of the acidity of the organic moiety and substrate composition on the film characteristics and stability is discussed. Interestingly, on the alloy surfaces, the presence of less reactive metal sites does not inhibit film formation. PMID:20039608

Structural characterization of casein micelles: shape changes during film formation.

PubMed

Gebhardt, R; Vendrely, C; Kulozik, U

2011-11-09

The objective of this study was to determine the effect of size-fractionation by centrifugation on the film structure of casein micelles. Fractionated casein micelles in solution were asymmetrically distributed with a small distribution width as measured by dynamic light scattering. Films prepared from the size-fractionated samples showed a smooth surface in optical microscopy images and a homogeneous microstructure in atomic force micrographs. The nano- and microstructure of casein films was probed by micro-beam grazing incidence small angle x-ray scattering (μGISAXS). Compared to the solution measurements, the sizes determined in the film were larger and broadly distributed. The measured GISAXS patterns clearly deviate from those simulated for a sphere and suggest a deformation of the casein micelles in the film. © 2011 IOP Publishing Ltd

PEM Anchorage on Titanium Using Catechol Grafting

PubMed Central

Marie, Hélène; Barrere, Amélie; Schoentstein, Frédérique; Chavanne, Marie-Hélène; Grosgogeat, Brigitte; Mora, Laurence

2012-01-01

Background This study deals with the anchorage of polyelectrolyte films onto titanium surfaces via a cathecol-based linker for biomedical applications. Methodology The following study uses a molecule functionalized with a catechol and a carboxylic acid: 3-(3,4-dihydroxyphenyl)propanoic acid. This molecule is anchored to the TiO2 substrate via the catechol while the carboxylic acid reacts with polymers bearing amine groups. By providing a film anchorage of chemisorption type, it makes possible to deposit polyelectrolytes on the surface of titanium. Principal Findings Infrared spectroscopy (ATR-FTIR), X-ray photoelectron spectroscopy (XPS), contact angle and atomic force microscopy (AFM) measurements show that the different steps of grafting have been successfully performed. Conclusions This method based on catechol anchorage of polyelectrolytes open a window towards large possibilities of clinical applications. PMID:23226262

Atomic force microscopy of ionotropic receptors bearing subunit-specific tags provides a method for determining receptor architecture

NASA Astrophysics Data System (ADS)

Neish, Calum S.; Martin, Ian L.; Davies, Martin; Henderson, Robert M.; Edwardson, J. Michael

2003-08-01

We have developed an atomic force microscopy (AFM)-based method for the determination of the subunit architecture of ionotropic receptors, and tested the method using the GABAA receptor as a model system. The most common form of the GABAA receptor probably consists of 2alpha1-, 2beta2- and 1gamma2-subunits. We show here that the arrangement of subunits around the central Cl- ion channel can be deduced by AFM of receptors tagged with subunit-specific antibodies. Transfection of cells with DNA encoding alpha1-, beta2- and gamma2-subunits resulted in the production of receptors containing all three subunits, as judged by both immunoblot analysis and the binding of [3H]-Ro15-1788, a specific radioligand for the GABAA receptor. A His6-tag on the alpha1-subunit was used to purify the receptor from membrane fractions of transfected cells. After incubation with anti-His6 immunoglobulin G, some receptors became tagged with either one or two antibody molecules. AFM analysis of complexes containing two bound antibodies showed that the most common angle between the two tags was 135°, close to the value of 144° expected if the two alpha-subunits are separated by a third subunit. This method is applicable to the complete elucidation of the subunit arrangement around the GABAA receptor rosette, and can also be applied to other ionotropic receptors.

Characterization of Akiyama probe applied to dual-probes atomic force microscope

NASA Astrophysics Data System (ADS)

Wang, Hequn; Gao, Sitian; Li, Wei; Shi, Yushu; Li, Qi; Li, Shi; Zhu, Zhendong

2016-10-01

The measurement of nano-scale line-width has always been important and difficult in the field of nanometer measurements, while the rapid development of integrated circuit greatly raises the demand again. As one kind of scanning probe microscope (SPM), atomic force microscope (AFM) can realize quasi three-dimensional measurement, which is widely used in nanometer scale line-width measurement. Our team researched a dual-probes atomic force microscope, which can eliminate the prevalent effect of probe width on measurement results. In dual-probes AFM system, a novel head are newly designed. A kind of self-sensing and self-exciting probes which is Nanosensors cooperation's patented probe—Akiyama probe, is used in this novel head. The Akiyama probe applied to dual-probe atomic force microscope is one of the most important issues. The characterization of Akiyama probe would affect performance and accuracy of the whole system. The fundamental features of the Akiyama probe are electrically and optically characterized in "approach-withdraw" experiments. Further investigations include the frequency response of an Akiyama probe to small mechanical vibrations externally applied to the tip and the effective loading force yielding between the tip and the sample during the periodic contact. We hope that the characterization of the Akiyama probe described in this paper will guide application for dual-probe atomic force microscope.

Transfer matrix approach for the Kerr and Faraday rotation in layered nanostructures.

PubMed

Széchenyi, Gábor; Vigh, Máté; Kormányos, Andor; Cserti, József

2016-09-21

To study the optical rotation of the polarization of light incident on multilayer systems consisting of atomically thin conductors and dielectric multilayers we present a general method based on transfer matrices. The transfer matrix of the atomically thin conducting layer is obtained using the Maxwell equations. We derive expressions for the Kerr (Faraday) rotation angle and for the ellipticity of the reflected (transmitted) light as a function of the incident angle and polarization of the light. The method is demonstrated by calculating the Kerr (Faraday) angle for bilayer graphene in the quantum anomalous Hall state placed on the top of dielectric multilayers. The optical conductivity of the bilayer graphene is calculated in the framework of a four-band model.

Resonant difference-frequency atomic force ultrasonic microscope

NASA Technical Reports Server (NTRS)

Cantrell, John H. (Inventor); Cantrell, Sean A. (Inventor)

2010-01-01

A scanning probe microscope and methodology called resonant difference-frequency atomic force ultrasonic microscopy (RDF-AFUM), employs an ultrasonic wave launched from the bottom of a sample while the cantilever of an atomic force microscope, driven at a frequency differing from the ultrasonic frequency by one of the contact resonance frequencies of the cantilever, engages the sample top surface. The nonlinear mixing of the oscillating cantilever and the ultrasonic wave in the region defined by the cantilever tip-sample surface interaction force generates difference-frequency oscillations at the cantilever contact resonance. The resonance-enhanced difference-frequency signals are used to create images of nanoscale near-surface and subsurface features.

Nonlinear Dynamics of Cantilever-Sample Interactions in Atomic Force Microscopy

NASA Technical Reports Server (NTRS)

Cantrell, John H.; Cantrell, Sean A.

2010-01-01

The interaction of the cantilever tip of an atomic force microscope (AFM) with the sample surface is obtained by treating the cantilever and sample as independent systems coupled by a nonlinear force acting between the cantilever tip and a volume element of the sample surface. The volume element is subjected to a restoring force from the remainder of the sample that provides dynamical equilibrium for the combined systems. The model accounts for the positions on the cantilever of the cantilever tip, laser probe, and excitation force (if any) via a basis set of set of orthogonal functions that may be generalized to account for arbitrary cantilever shapes. The basis set is extended to include nonlinear cantilever modes. The model leads to a pair of coupled nonlinear differential equations that are solved analytically using a matrix iteration procedure. The effects of oscillatory excitation forces applied either to the cantilever or to the sample surface (or to both) are obtained from the solution set and applied to the to the assessment of phase and amplitude signals generated by various acoustic-atomic force microscope (A-AFM) modalities. The influence of bistable cantilever modes of on AFM signal generation is discussed. The effects on the cantilever-sample surface dynamics of subsurface features embedded in the sample that are perturbed by surface-generated oscillatory excitation forces and carried to the cantilever via wave propagation are accounted by the Bolef-Miller propagating wave model. Expressions pertaining to signal generation and image contrast in A-AFM are obtained and applied to amplitude modulation (intermittent contact) atomic force microscopy and resonant difference-frequency atomic force ultrasonic microscopy (RDF-AFUM). The influence of phase accumulation in A-AFM on image contrast is discussed, as is the effect of hard contact and maximum nonlinearity regimes of A-AFM operation.

Crystal structure of (E)-N′-{[(1R,3R)-3-isopropyl-1-methyl-2-oxo­cyclo­pent­yl]methyl­idene}-4-methyl­benzene­sulfono­hydrazide

PubMed Central

Tymann, David; Dragon, Dina Christina; Golz, Christopher; Preut, Hans; Strohmann, Carsten; Hiersemann, Martin

2015-01-01

The title compound, C17H24N2O3S, was synthesized in order to determine the relative configuration of the corresponding β-keto aldehyde. In the U-shaped mol­ecule, the five-membered ring approximates an envelope with the methyl­ene atom adjacent to the quaternary C atom being the flap. The dihedral angles between the four nearly coplanar atoms of the five-membered ring and the flap and the aromatic ring are 38.8 (4) and 22.9 (2)°, respectively. The bond angles around the S atom are in the range 104.11 (16)–119.95 (16)°. In the crystal, mol­ecules are linked via N—H⋯O by hydrogen bonds, forming a chain along the a-axis direction. PMID:25878892

Langmuir-Blodgett nanotemplates for protein crystallography.

PubMed

Pechkova, Eugenia; Nicolini, Claudio

2017-12-01

The new generation of synchrotrons and microfocused beamlines has enabled great progress in X-ray protein crystallography, resulting in new 3D atomic structures for proteins of high interest to the pharmaceutical industry and life sciences. It is, however, often still challenging to produce protein crystals of sufficient size and quality (order, intensity of diffraction, radiation stability). In this protocol, we provide instructions for performing the Langmuir-Blodgett (LB) nanotemplate method, a crystallization approach that can be used for any protein (including membrane proteins). We describe how to produce highly ordered 2D LB protein monolayers at the air-water interface and deposit them on glass slides. LB-film formation can be observed by surface-pressure measurements and Brewster angle microscopy (BAM), although its quality can be characterized by atomic force microscopy (AFM) and nanogravimetry. Such films are then used as a 2D template for triggering 3D protein crystal formation by hanging-drop vapor diffusion. The procedure for forming the 2D template takes a few minutes. Structural information about the protein reorganization in the LB film during the crystallization process on the nano level can be obtained using an in situ submicron GISAXS (grazing-incidence small-angle X-ray scattering) method. MicroGISAXS spectra, measured directly at the interface of the LB films and protein solution in real time, as described in this protocol, can be interpreted in terms of the buildup of layers, islands, or holes. In our experience, the obtained LB crystals take 1-10 d to prepare and they are more ordered and radiation stable as compared with those produced using other crystallization methods.

Thermally-induced softening of PNIPAm-based nanopillar arrays.

PubMed

Sanz, Belén; von Bilderling, Catalina; Tuninetti, Jimena S; Pietrasanta, Lía; Mijangos, Carmen; Longo, Gabriel S; Azzaroni, Omar; Giussi, Juan M

2017-03-29

The surface properties of soft nanostructured hydrogels are crucial in the design of responsive materials that can be used as platforms to create adaptive devices. The lower critical solution temperature (LCST) of thermo-responsive hydrogels such as poly(N-isopropylacrylamide) (PNIPAm) can be modified by introducing a hydrophilic monomer to create a wide range of thermo-responsive micro-/nano-structures in a large temperature range. Using surface initiation atom-transfer radical polymerization in synthesized anodized aluminum oxide templates, we designed, fabricated, and characterized thermo-responsive nanopillars based on PNIPAm hydrogels with tunable mechanical properties by incorporating acrylamide monomers (AAm). In addition to their LCST, the incorporation of a hydrophilic entity in the nanopillars based on PNIPAm has abruptly changed the topological and mechanical properties of our system. To gain an insight into the mechanical properties of the nanostructure, its hydrophilic/hydrophobic behavior and topological characteristics, atomic force microscopy, molecular dynamics simulations and water contact angle studies were combined. When changing the nanopillar composition, a significant and opposite variation was observed in their mechanical properties. As temperature increased above the LCST, the stiffness of PNIPAm nanopillars, as expected, did so too, in contrast to the stiffness of PNIPAm-AAm nanopillars that decreased significantly. The molecular dynamics simulations proposed a local molecular rearrangement in our nanosystems at the LCST. The local aggregation of NIPAm segments near the center of the nanopillars displaced the hydrophilic AAm units towards the surface of the structure leading to contact with the aqueous environment. This behavior was confirmed via contact angle measurements below and above the LCST.

Van der Waals forces in pNRQED

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shtabovenko, Vladyslav

2016-01-22

We report on the calculation of electromagnetic van der Waals forces [1] between two hydrogen atoms using non-relativistic effective field theories (EFTs) of QED for large and small momentum transfers with respect to the intrinsic energy scale of the hydrogen atom. Our results reproduce the well known London and Casimir-Polder forces.

Reconciling Structural and Thermodynamic Predictions Using All-Atom and Coarse-Grain Force Fields: The Case of Charged Oligo-Arginine Translocation into DMPC Bilayers

PubMed Central

2015-01-01

Using the translocation of short, charged cationic oligo-arginine peptides (mono-, di-, and triarginine) from bulk aqueous solution into model DMPC bilayers, we explore the question of the similarity of thermodynamic and structural predictions obtained from molecular dynamics simulations using all-atom and Martini coarse-grain force fields. Specifically, we estimate potentials of mean force associated with translocation using standard all-atom (CHARMM36 lipid) and polarizable and nonpolarizable Martini force fields, as well as a series of modified Martini-based parameter sets. We find that we are able to reproduce qualitative features of potentials of mean force of single amino acid side chain analogues into model bilayers. In particular, modifications of peptide–water and peptide–membrane interactions allow prediction of free energy minima at the bilayer–water interface as obtained with all-atom force fields. In the case of oligo-arginine peptides, the modified parameter sets predict interfacial free energy minima as well as free energy barriers in almost quantitative agreement with all-atom force field based simulations. Interfacial free energy minima predicted by a modified coarse-grained parameter set are −2.51, −4.28, and −5.42 for mono-, di-, and triarginine; corresponding values from all-atom simulations are −0.83, −3.33, and −3.29, respectively, all in units of kcal/mol. We found that a stronger interaction between oligo-arginine and the membrane components and a weaker interaction between oligo-arginine and water are crucial for producing such minima in PMFs using the polarizable CG model. The difference between bulk aqueous and bilayer center states predicted by the modified coarse-grain force field are 11.71, 14.14, and 16.53 kcal/mol, and those by the all-atom model are 6.94, 8.64, and 12.80 kcal/mol; those are of almost the same order of magnitude. Our simulations also demonstrate a remarkable similarity in the structural aspects of the ensemble of configurations generated using the all-atom and coarse-grain force fields. Both resolutions show that oligo-arginine peptides adopt preferential orientations as they translocate into the bilayer. The guiding theme centers on charged groups maintaining coordination with polar and charged bilayer components as well as local water. We also observe similar behaviors related with membrane deformations. PMID:25290376

Reconciling structural and thermodynamic predictions using all-atom and coarse-grain force fields: the case of charged oligo-arginine translocation into DMPC bilayers.

PubMed

Hu, Yuan; Sinha, Sudipta Kumar; Patel, Sandeep

2014-10-16

Using the translocation of short, charged cationic oligo-arginine peptides (mono-, di-, and triarginine) from bulk aqueous solution into model DMPC bilayers, we explore the question of the similarity of thermodynamic and structural predictions obtained from molecular dynamics simulations using all-atom and Martini coarse-grain force fields. Specifically, we estimate potentials of mean force associated with translocation using standard all-atom (CHARMM36 lipid) and polarizable and nonpolarizable Martini force fields, as well as a series of modified Martini-based parameter sets. We find that we are able to reproduce qualitative features of potentials of mean force of single amino acid side chain analogues into model bilayers. In particular, modifications of peptide-water and peptide-membrane interactions allow prediction of free energy minima at the bilayer-water interface as obtained with all-atom force fields. In the case of oligo-arginine peptides, the modified parameter sets predict interfacial free energy minima as well as free energy barriers in almost quantitative agreement with all-atom force field based simulations. Interfacial free energy minima predicted by a modified coarse-grained parameter set are -2.51, -4.28, and -5.42 for mono-, di-, and triarginine; corresponding values from all-atom simulations are -0.83, -3.33, and -3.29, respectively, all in units of kcal/mol. We found that a stronger interaction between oligo-arginine and the membrane components and a weaker interaction between oligo-arginine and water are crucial for producing such minima in PMFs using the polarizable CG model. The difference between bulk aqueous and bilayer center states predicted by the modified coarse-grain force field are 11.71, 14.14, and 16.53 kcal/mol, and those by the all-atom model are 6.94, 8.64, and 12.80 kcal/mol; those are of almost the same order of magnitude. Our simulations also demonstrate a remarkable similarity in the structural aspects of the ensemble of configurations generated using the all-atom and coarse-grain force fields. Both resolutions show that oligo-arginine peptides adopt preferential orientations as they translocate into the bilayer. The guiding theme centers on charged groups maintaining coordination with polar and charged bilayer components as well as local water. We also observe similar behaviors related with membrane deformations.

The Indeterminate Case of Classical Static Friction When Coupled with Tension

NASA Astrophysics Data System (ADS)

Hahn, Kenneth D.; Russell, Jacob M.

2018-02-01

It has been noted that the static friction force poses challenges for students and, at times, even their instructors. Unlike the gravitational force, which has a precise and unambiguous magnitude (FG = mg), the magnitude and direction of the static friction force depend on other forces at play. Friction can be understood rather well in terms of complicated atomic-scale interactions between surfaces. Ringlein and Robbins survey aspects of the atomic origins of friction, and Folkerts explores factors that affect the value of static friction. However, what students typically encounter in an introductory course ignores the atomic origins of friction (beyond perhaps a brief overview of the atomic model). The rules of dry friction (i.e., non-lubricated surfaces in contact) taught in introductory physics were originally published in 1699 by Guillaume Amontons. Amontons's first law states that the force of friction is directly proportional to the applied load, i.e., f = μFN, where FN is the normal force and μ is the coefficient of friction. His second law states that the force of friction is independent of the macroscopic area of contact. These laws were verified by Coulomb in 1781.

Calculation of contact angles at triple phase boundary in solid oxide fuel cell anode using the level set method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sun, Xiaojun; Hasegawa, Yosuke; CREST, JST

2014-10-15

A level set method is applied to characterize the three dimensional structures of nickel, yttria stabilized zirconia and pore phases in solid oxide fuel cell anode reconstructed by focused ion beam-scanning electron microscope. A numerical algorithm is developed to evaluate the contact angles at the triple phase boundary based on interfacial normal vectors which can be calculated from the signed distance functions defined for each of the three phases. Furthermore, surface tension force is estimated from the contact angles by assuming the interfacial force balance at the triple phase boundary. The average contact angle values of nickel, yttria stabilized zirconiamore » and pore are found to be 143°–156°, 83°–138° and 82°–123°, respectively. The mean contact angles remained nearly unchanged after 100 hour operation. However, the contact angles just after reduction are different for the cells with different sintering temperatures. In addition, standard deviations of the contact angles are very large especially for yttria stabilized zirconia and pore phases. The calculated surface tension forces from mean contact angles were close to the experimental values found in the literature. Slight increase of surface tensions of nickel/pore and nickel/yttria stabilized zirconia were observed after operation. Present data are expected to be used not only for the understanding of the degradation mechanism, but also for the quantitative prediction of the microstructural temporal evolution of solid oxide fuel cell anode. - Highlights: • A level set method is applied to characterize the 3D structures of SOFC anode. • A numerical algorithm is developed to evaluate the contact angles at the TPB. • Surface tension force is estimated from the contact angles. • The average contact angle values are found to be 143o-156o, 83o-138o and 82o-123o. • Present data are expected to understand degradation and predict evolution of SOFC.« less

Surface roughness estimation of MBE grown CdTe/GaAs(211)B by ex-situ spectroscopic ellipsometry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Karakaya, Merve, E-mail: mervegunnar@iyte.edu.tr; Bilgilisoy, Elif; Arı, Ozan

Spectroscopic ellipsometry (SE) ranging from 1.24 eV to 5.05 eV is used to obtain the film thickness and optical properties of high index (211) CdTe films. A three-layer optical model (oxide/CdTe/GaAs) was chosen for the ex-situ ellipsometric data analysis. Surface roughness cannot be determined by the optical model if oxide is included. We show that roughness can be accurately estimated, without any optical model, by utilizing the correlation between SE data (namely the imaginary part of the dielectric function, or phase angle, ψ) and atomic force microscopy (AFM) roughness. and ψ values at 3.31 eV, which corresponds to E{sub 1}more » critical transition energy of CdTe band structure, are chosen for the correlation since E{sub 1} gives higher resolution than the other critical transition energies. On the other hand, due to the anisotropic characteristic of (211) oriented CdTe surfaces, SE data ( and ψ) shows varieties for different azimuthal angle measurements. For this reason, in order to estimate the surface roughness by considering these correlations, it is shown that SE measurements need to be taken at the same surface azimuthal angle. Estimating surface roughness in this manner is an accurate way to eliminate cumbersome surface roughness measurement by AFM.« less

Hydrophobization of epoxy nanocomposite surface with 1H,1H,2H,2H-perfluorooctyltrichlorosilane for superhydrophobic properties

NASA Astrophysics Data System (ADS)

Psarski, Maciej; Marczak, Jacek; Celichowski, Grzegorz; Sobieraj, Grzegorz B.; Gumowski, Konrad; Zhou, Feng; Liu, Weimin

2012-10-01

Nature inspires the design of synthetic materials with superhydrophobic properties, which can be used for applications ranging from self-cleaning surfaces to microfluidic devices. Their water repellent properties are due to hierarchical (micrometer- and nanometre-scale) surface morphological structures, either made of hydrophobic substances or hydrophobized by appropriate surface treatment. In this work, the efficiency of two surface treatment procedures, with a hydrophobic fluoropolymer, synthesized and deposited from 1H,1H,2H,2H-perfluorooctyltrichlorosilane (PFOTS) is investigated. The procedures involved reactions from the gas and liquid phases of the PFOTS/hexane solutions. The hierarchical structure is created in an epoxy nanocomposite surface, by filling the resin with alumina nanoparticles and micron-sized glass beads and subsequent sandblasting with corundum microparticles. The chemical structure of the deposited fluoropolymer was examined using XPS spectroscopy. The topography of the modified surfaces was characterized using scanning electron microscopy (SEM), and atomic force microscopy (AFM). The hydrophobic properties of the modified surfaces were investigated by water contact and sliding angles measurements. The surfaces exhibited water contact angles of above 150° for both modification procedures, however only the gas phase modification provided the non-sticking behaviour of water droplets (sliding angle of 3°). The discrepancy is attributed to extra surface roughness provided by the latter procedure.

Mixed carboranethiol self-assembled monolayers on gold surfaces

NASA Astrophysics Data System (ADS)

Yavuz, Adem; Sohrabnia, Nima; Yilmaz, Ayşen; Danışman, M. Fatih

2017-08-01

Carboranethiol self-assembled monolayers on metal surfaces have been shown to be very convenient systems for surface engineering. Here we have studied pure and mixed self-assembled monolayers (SAMs) of three different carboranethiol (CT) isomers on gold surfaces. The isomers were chosen with dipole moments pointing parallel to (m-1-carboranethiol, M1), out of (m-9-carboranethiol, M9) and into (o-1-carboranethiol, O1) the surface plane, in order to investigate the effect of dipole moment orientation on the film properties. In addition, influence of the substrate surface morphology on the film properties was also studied by using flame annealed (FA) and template stripped (TS) gold surfaces. Contact angle measurements indicate that in M1/M9 and M1/O1 mixed SAMs, M1 is the dominant species on the surface even for low M1 ratio in the growth solution. Whereas for O1/M9 mixed SAMs no clear evidence could be observed indicating dominance of one of the species over the other one. Though contact angle values were lower and hysteresis values were higher for SAMs grown on TS gold surfaces, the trends in the behavior of the contact angles with changing mixing ratio were identical for SAMs grown on both substrates. Atomic force microscopy images of the SAMs on TS gold surfaces indicate that the films have similar morphological properties regardless of mixing ratio.

Preparation of enhanced hydrophobic poly(L-lactide-co-ɛ-caprolactone) films surface and its blood compatibility

NASA Astrophysics Data System (ADS)

Kim, Seung Il; Lim, Jin Ik; Jung, Youngmee; Mun, Cho Hay; Kim, Ji Heung; Kim, Soo Hyun

2013-07-01

Hydrophobicity-enhanced poly(L-lactide-co-ɛ-caprolactone) (PLCL) (50:50) films were cast by using the solvent-nonsolvent casting method. PLCL (50:50) was synthesized by the well-known random copolymerization process and confirmed by 1H NMR analysis. The molecular weight of the synthesized PLCL was measured by gel permeation chromatography (GPC). Number-average (Mn), weight-average (Mw) molecular weights and polydispersity (Mw/Mn) were 7 × 104, 1.2 × 105, and 1.7, respectively. PLCL films were cast in vacuum condition with various nonsolvents and nonsolvent ratios. Tetrahydrofuran (THF) was used as the solvent and three different alcohols were used as the nonsolvent: methanol, ethanol, and isopropyl alcohol (IPA). Surface hydrophobicity was confirmed by water contact angle. The water contact angle was increased from 81° ± 2° to 107° ± 2°. Water contact angle was influenced by surface porosity and topography. The prepared film surfaces were characterized by scanning electron microscopy (SEM) and atomic force microscopy (AFM). The change of crystalline property was characterized by X-ray diffraction (XRD). Platelet adhesion tests on the modified PLCL film surfaces were evaluated by platelet-rich plasma (PRP). The modified film surface exhibited enhanced hydrophobicity and reduced platelet adhesion ratio depending on the surface topography. One of the candidate products proposed as a potential blood compatible material showed a markedly reduced platelet adhesion property.

Probing Long-Range Neutrino-Mediated Forces with Atomic and Nuclear Spectroscopy.

PubMed

Stadnik, Yevgeny V

2018-06-01

The exchange of a pair of low-mass neutrinos between electrons, protons, and neutrons produces a "long-range" 1/r^{5} potential, which can be sought for in phenomena originating on the atomic and subatomic length scales. We calculate the effects of neutrino-pair exchange on transition and binding energies in atoms and nuclei. In the case of atomic s-wave states, there is a large enhancement of the induced energy shifts due to the lack of a centrifugal barrier and the highly singular nature of the neutrino-mediated potential. We derive limits on neutrino-mediated forces from measurements of the deuteron binding energy and transition energies in positronium, muonium, hydrogen, and deuterium, as well as isotope-shift measurements in calcium ions. Our limits improve on existing constraints on neutrino-mediated forces from experiments that search for new macroscopic forces by 18 orders of magnitude. Future spectroscopy experiments have the potential to probe long-range forces mediated by the exchange of pairs of standard-model neutrinos and other weakly charged particles.

Probing Long-Range Neutrino-Mediated Forces with Atomic and Nuclear Spectroscopy

NASA Astrophysics Data System (ADS)

Stadnik, Yevgeny V.

2018-06-01

The exchange of a pair of low-mass neutrinos between electrons, protons, and neutrons produces a "long-range" 1 /r5 potential, which can be sought for in phenomena originating on the atomic and subatomic length scales. We calculate the effects of neutrino-pair exchange on transition and binding energies in atoms and nuclei. In the case of atomic s -wave states, there is a large enhancement of the induced energy shifts due to the lack of a centrifugal barrier and the highly singular nature of the neutrino-mediated potential. We derive limits on neutrino-mediated forces from measurements of the deuteron binding energy and transition energies in positronium, muonium, hydrogen, and deuterium, as well as isotope-shift measurements in calcium ions. Our limits improve on existing constraints on neutrino-mediated forces from experiments that search for new macroscopic forces by 18 orders of magnitude. Future spectroscopy experiments have the potential to probe long-range forces mediated by the exchange of pairs of standard-model neutrinos and other weakly charged particles.

Aeroelastic Tailoring with Composites Applied to Forward Swept Wings

DTIC Science & Technology

1981-11-01

M AIR FORCE SYSTEMS COMMAND J 9 1982 , S- WRIGHT-PATTERSON AIR FORCE BASE, OHIO 45433 K 82 06 09 036 NOTICE When Govervomnant drawing, specifications...orients these materials in optimum directions. In a paper presented at the 1975 AIAA Aircraft Systems and Technology Meeting, Krone analytically...ith slope of load versus angle of attack lines 0 fiber angle (usually angle under study) viii SECTION I INTRODUCTION "When a weapon system is compared

Ground-Handling Forces on a 1/40-scale Model of the U. S. Airship "Akron."

NASA Technical Reports Server (NTRS)

Silverstein, Abe; Gulick, B G

1937-01-01

This report presents the results of full-scale wind tunnel tests conducted to determine the ground-handling forces on a 1/40-scale model of the U. S. Airship "Akron." Ground-handling conditions were simulated by establishing a velocity gradient above a special ground board in the tunnel comparable with that encountered over a landing field. The tests were conducted at Reynolds numbers ranging from 5,000,000 to 19,000,000 at each of six angles of yaw between 0 degree and 180 degrees and at four heights of the model above the ground board. The ground-handling forces vary greatly with the angle of yaw and reach large values at appreciable angles of yaw. Small changes in height, pitch, or roll did not critically affect the forces on the model. In the range of Reynolds numbers tested, no significant variation of the forces with the scale was disclosed.

(1R,4R,7S)-1,7-Dimethyl-7-(phenyl­sulfonyl­meth­yl)spiro­[bicyclo­[2.2.1]heptane-2,2′-1,3-dioxolane

PubMed Central

Wang, Ya-Wen; Peng, Yu

2008-01-01

In the title compound, C18H24O4S, the chiral bicyclo­[2.2.1]heptane group is not symmetrical due to the influence of the substituents. The angle between the three-atom bridge plane and the four-atom planes of the boat-shaped six-membered ring are 55.07 (19) and 56.24 (19)°. The bridgehead angle is 92.75 (17)°. PMID:21200933

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bonthuis, Douwe Jan, E-mail: douwe.bonthuis@physics.ox.ac.uk; Mamatkulov, Shavkat I.; Netz, Roland R.

We optimize force fields for H{sub 3}O{sup +} and OH{sup −} that reproduce the experimental solvation free energies and the activities of H{sub 3}O{sup +} Cl{sup −} and Na{sup +} OH{sup −} solutions up to concentrations of 1.5 mol/l. The force fields are optimized with respect to the partial charge on the hydrogen atoms and the Lennard-Jones parameters of the oxygen atoms. Remarkably, the partial charge on the hydrogen atom of the optimized H{sub 3}O{sup +} force field is 0.8 ± 0.1|e|—significantly higher than the value typically used for nonpolarizable water models and H{sub 3}O{sup +} force fields. In contrast,more » the optimal partial charge on the hydrogen atom of OH{sup −} turns out to be zero. Standard combination rules can be used for H{sub 3}O{sup +} Cl{sup −} solutions, while for Na{sup +} OH{sup −} solutions, we need to significantly increase the effective anion-cation Lennard-Jones radius. While highlighting the importance of intramolecular electrostatics, our results show that it is possible to generate thermodynamically consistent force fields without using atomic polarizability.« less

Manipulating Si(100) at 5 K using qPlus frequency modulated atomic force microscopy: Role of defects and dynamics in the mechanical switching of atoms

NASA Astrophysics Data System (ADS)

Sweetman, A.; Jarvis, S.; Danza, R.; Bamidele, J.; Kantorovich, L.; Moriarty, P.

2011-08-01

We use small-amplitude qPlus frequency modulated atomic force microscopy (FM-AFM), at 5 K, to investigate the atomic-scale mechanical stability of the Si(100) surface. By operating at zero applied bias the effect of tunneling electrons is eliminated, demonstrating that surface manipulation can be performed by solely mechanical means. Striking differences in surface response are observed between different regions of the surface, most likely due to variations in strain associated with the presence of surface defects. We investigate the variation in local energy surface by ab initio simulation, and comment on the dynamics observed during force spectroscopy.

An evaluation of some unbraked tire cornering force characteristics

NASA Technical Reports Server (NTRS)

Leland, T. J. W.

1972-01-01

An investigation to determine the effects of pavement surface condition on the cornering forces developed by a group of 6.50x13 automobile tires of different tread design was conducted at the Langley aircraft landing loads and traction facility. The tests were made at fixed yaw angles of 3,4.5, and 6 deg at forward speeds up to 80 knots on two concrete surfaces of different texture under dry, damp, and flooded conditions. The results showed that the cornering forces were extremely sensitive to tread pattern and runway surface texture under all conditions and that under flooded conditions tire hydroplaning and complete loss of cornering force occurred at a forward velocity predicted from an existing formula based on tire inflation pressure. Futher, tests on the damp concrete with a smooth tire and a four-groove tire showed higher cornering forces at a yaw angle of 3 deg than at 4.5 deg; this indicated that maximum cornering forces are developed at extremely small steering angles under these conditions.

Frequency modulation atomic force microscopy: a dynamic measurement technique for biological systems

NASA Astrophysics Data System (ADS)

Higgins, Michael J.; Riener, Christian K.; Uchihashi, Takayuki; Sader, John E.; McKendry, Rachel; Jarvis, Suzanne P.

2005-03-01

Frequency modulation atomic force microscopy (FM-AFM) has been modified to operate in a liquid environment within an atomic force microscope specifically designed for investigating biological samples. We demonstrate the applicability of FM-AFM to biological samples using the spectroscopy mode to measure the unbinding forces of a single receptor-ligand (biotin-avidin) interaction. We show that quantitative adhesion force measurements can only be obtained provided certain modifications are made to the existing theory, which is used to convert the detected frequency shifts to an interaction force. Quantitative force measurements revealed that the unbinding forces for the biotin-avidin interaction were greater than those reported in previous studies. This finding was due to the use of high average tip velocities, which were calculated to be two orders of magnitude greater than those typically used in unbinding receptor-ligand experiments. This study therefore highlights the potential use of FM-AFM to study a range of biological systems, including living cells and/or single biomolecule interactions.

High-resolution imaging of silicene on an Ag(111) surface by atomic force microscopy

NASA Astrophysics Data System (ADS)

Onoda, Jo; Yabuoshi, Keisuke; Miyazaki, Hiroki; Sugimoto, Yoshiaki

2017-12-01

Silicene, a two-dimensional (2D) honeycomb arrangement of Si atoms, is expected to have better electronic properties than graphene and has been mostly synthesized on Ag surfaces. Although scanning tunneling microscopy (STM) has been used for visualizing its atomic structure in real space, the interpretation of STM contrast is not straightforward and only the topmost Si atoms were observed on the (4 ×4 ) silicene/Ag(111) surface. Here, we demonstrate that high-resolution atomic force microscopy (AFM) can resolve all constituent Si atoms in the buckled honeycomb arrangement of the (4 ×4 ) silicene. Site-specific force spectroscopy attributes the origin of the high-resolution AFM images to chemical bonds between the AFM probe apex and the individual Si atoms on the (4 ×4 ) silicene. A detailed analysis of the geometric parameters suggests that the pulling up of lower-buckled Si atoms by the AFM tip could be a key for high-resolution AFM, implying a weakening of the Si-Ag interactions at the interface. We expect that high-resolution AFM will also unveil atomic structures of edges and defects of silicene, or other emerging 2D materials.

The effects on propulsion-induced aerodynamic forces of vectoring a partial-span rectangular jet at Mach numbers from 0.40 to 1.20

NASA Technical Reports Server (NTRS)

Capone, F. J.

1975-01-01

An investigation was conducted in the Langley 16-foot transonic tunnel to determine the induced lift characteristics of a vectored thrust concept in which a rectangular jet exhaust nozzle was located in the fuselage at the wing trailing edge. The effects of nozzle deflection angles of 0 deg to 45 deg were studied at Mach numbers from 0.4 to 1.2, at angles of attack up to 14 deg, and with thrust coefficients up to 0.35. Separate force balances were used to determine total aerodynamic and thrust forces as well as thrust forces which allowed a direct measurement of jet turning angle at forward speeds. Wing pressure loading and flow characteristics using oil flow techniques were also studied.

Interplay between Mechanics, Electronics, and Energetics in Atomic-Scale Junctions

NASA Astrophysics Data System (ADS)

Aradhya, Sriharsha V.

The physical properties of materials at the nanoscale are controlled to a large extent by their interfaces. While much knowledge has been acquired about the properties of material in the bulk, there are many new and interesting phenomena at the interfaces that remain to be better understood. This is especially true at the scale of their constituent building blocks - atoms and molecules. Studying materials at this intricate level is a necessity at this point in time because electronic devices are rapidly approaching the limits of what was once thought possible, both in terms of their miniaturization as well as our ability to design their behavior. In this thesis I present our explorations of the interplay between mechanical properties, electronic transport and binding energetics of single atomic contacts and single-molecule junctions. Experimentally, we use a customized conducting atomic force microscope (AFM) that simultaneously measures the current and force across atomic-scale junctions. We use this instrument to study single atomic contacts of gold and silver and single-molecule junctions formed in the gap between two gold metallic point contacts, with molecules with a variety of backbones and chemical linker groups. Combined with density functional theory based simulations and analytical modeling, these experiments provide insight into the correlations between mechanics and electronic structure at the atomic level. In carrying out these experimental studies, we repeatedly form and pull apart nanoscale junctions between a metallized AFM cantilever tip and a metal-coated substrate. The force and conductance of the contact are simultaneously measured as each junction evolves through a series of atomic-scale rearrangements and bond rupture events, frequently resulting in single atomic contacts before rupturing completely. The AFM is particularly optimized to achieve high force resolution with stiff probes that are necessary to create and measure forces across atomic-size junctions that are otherwise difficult to fabricate using conventional lithographic techniques. In addition to the instrumentation, we have developed new algorithmic routines to perform statistical analyses of force data, with varying degrees of reliance on the conductance signatures. The key results presented in this thesis include our measurements with gold metallic contacts, through which we are able to rigorously characterize the stiffness and maximum forces sustained by gold single atomic contacts and many different gold-molecule-gold single-molecule junctions. In our experiments with silver metallic contacts we use statistical correlations in conductance to distinguish between pristine and oxygen-contaminated silver single atomic contacts. This allows us to separately obtain mechanical information for each of these structural motifs. The independently measured force data also provides new insights about atomic-scale junctions that are not possible to obtain through conductance measurements alone. Using a systematically designed set of molecules, we are able to demonstrate that quantum interference is not quenched in single-molecule junctions even at room temperature and ambient conditions. We have also been successful in conducting one of the first quantitative measurements of van der Waals forces at the metal-molecule interface at the single-molecule level. Finally, towards the end of this thesis, we present a general analytical framework to quantitatively reconstruct the binding energy curves of atomic-scale junctions directly from experiments, thereby unifying all of our mechanical measurements. I conclude with a summary of the work presented in this thesis, and an outlook for potential future studies that could be guided by this work.

Midinfrared absorption measured at a lambda/400 resolution with an atomic force microscope.

PubMed

Houel, Julien; Homeyer, Estelle; Sauvage, Sébastien; Boucaud, Philippe; Dazzi, Alexandre; Prazeres, Rui; Ortéga, Jean-Michel

2009-06-22

Midinfrared absorption can be locally measured using a detection combining an atomic force microscope and a pulsed excitation. This is illustrated for the midinfrared bulk GaAs phonon absorption and for the midinfrared absorption of thin SiO(2) microdisks. We show that the signal given by the cantilever oscillation amplitude of the atomic force microscope follows the spectral dependence of the bulk material absorption. The absorption spatial resolution achieved with microdisks is around 50 nanometer for an optical excitation around 22 micrometer wavelength.

Preparation and biocompatibility of crosslinked poly(3-hydroxyundecenoate).

PubMed

Chung, Chungwook; Chung, Kyudon; Kim, Do Young; Lee, Sun Hee; Kim, Jong-Sik; Rhee, Young Ha

2018-02-01

A sticky polymer, poly(3-hydroxyundecenoate) (PHU), was produced by Pseudomonas oleovorans when nonanoate and undecenoate were used as carbon sources. Crosslinked PHU (CL-PHU) was prepared by heating using benzoyl peroxide as a crosslinker. According to the degree of crosslinking in the polymer, three types of CL-PHU were prepared: CL-PHU50, CL-PHU60 and CL-PHU70. Fourier transform-infrared spectroscopy, thermogravimetric analysis, and differential scanning calorimetry results suggested that crosslinking of PHU was successfully achieved by heat, which increased the crosslinking density and decreased stiffness and flexibility of the polymer. Water contact angle measurements revealed no differences of hydrophilicity as the crosslinking density. Slight morphological changes of CL-PHU film surfaces were observed by atomic force microscopy. Chinese hamster ovary cells were used to investigate the biocompatibility of CL-PHU films using poly(l-lactide) surfaces as control. Surface properties of the film, such as roughness and adhesive force, enhanced the adhesion and proliferation of cells on the films. CL-PHU might be useful for cell compatible biomedical applications. Copyright © 2017 Elsevier B.V. All rights reserved.

North-south asymmetries in cold ion outflow and lobe density

NASA Astrophysics Data System (ADS)

Haaland, Stein; Laundal, Karl; Maes, Lukas; Baddeley, Lisa; Lybekk, Bjørn

2016-04-01

A significant fraction of the plasma in the terrestrial magnetosphere is supplied by the high-latitude ionosphere. The filling process starts with ionization of atoms and gas molecules in the thermosphere, and is often accompanied by upflow due to thermal and electromagnetic forces. Some of this material can reach escape velocities and be further accelerated and eventually evacuated into space. Ions are governed by electromagnetic forces and their transport path from the ionosphere to the magnetosphere go through the magnetotail lobes. The transport is largely dictated by magnetospheric convection. External influences, such as daily and seasonal variations in the Earth's tilt angle, but also non-dipolar terms in the Earth's internal magnetic field introduce north-south asymmetries in the magnetic field and thus north-south asymmetries in the ion outflow and lobe filling. In this presentation, we show observational results of this asymmetry. The results are based on more than a full solar cycle of cold ion measurements from the Cluster constellation of spacecraft, and allows us to quantify the outflow, identify sources of asymmetry and estimate transport paths.

Microstructure and properties of single crystal BaTiO3 thin films synthesized by ion implantation-induced layer transfer

NASA Astrophysics Data System (ADS)

Park, Young-Bae; Ruglovsky, Jennifer L.; Atwater, Harry A.

2004-07-01

Single crystal BaTiO3 thin films have been transferred onto Pt-coated and Si3N4-coated substrates by the ion implantation-induced layer transfer method using H + and He+ ion coimplantation and subsequent annealing. The transferred BaTiO3 films are single crystalline with root mean square roughness of 17nm. Polarized optical and piezoresponse force microscopy (PFM) indicate that the BaTiO3 film domain structure closely resembles that of bulk tetragonal BaTiO3 and atomic force microscopy shows a 90° a -c domain structure with a tetragonal angle of 0.5°-0.6°. Micro-Raman spectroscopy indicates that the local mode intensity is degraded in implanted BaTiO3 but recovers during anneals above the Curie temperature. The piezoelectric coefficient, d33, is estimated from PFM to be 80-100pm/V and the coercive electric field (Ec) is 12-20kV/cm, comparable to those in single crystal BaTiO3.

Magnetic and topographical modifications of amorphous Co-Fe thin films induced by high energy Ag7+ ion irradiation

NASA Astrophysics Data System (ADS)

Pookat, G.; Hysen, T.; Al-Harthi, S. H.; Al-Omari, I. A.; Lisha, R.; Avasthi, D. K.; Anantharaman, M. R.

2013-09-01

We have investigated the effects of swift heavy ion irradiation on thermally evaporated 44 nm thick, amorphous Co77Fe23 thin films on silicon substrates using 100 MeV Ag7+ ions fluences of 1 × 1011 ions/cm2, 1 × 1012 ions/cm2, 1 × 1013 ions/cm2, and 3 × 1013 ions/cm2. The structural modifications upon swift heavy irradiation were investigated using glancing angle X-ray diffraction. The surface morphological evolution of thin film with irradiation was studied using Atomic Force Microscopy. Power spectral density analysis was used to correlate the roughness variation with structural modifications investigated using X-ray diffraction. Magnetic measurements were carried out using vibrating sample magnetometry and the observed variation in coercivity of the irradiated films is explained on the basis of stress relaxation. Magnetic force microscopy images are subjected to analysis using the scanning probe image processor software. These results are in agreement with the results obtained using vibrating sample magnetometry. The magnetic and structural properties are correlated.

Visualizing the shape of soft solid and fluid contacts between two surfaces

NASA Astrophysics Data System (ADS)

Pham, Jonathan; Schellenberger, Frank; Kappl, Michael; Vollmer, Doris; Butt, Hans-Jürgen

The soft contact between two surfaces is fundamentally interesting for soft materials and fluid mechanics and relevant for friction and wear. The deformation of soft solid interfaces has received much interest because it interestingly reveals similarities to fluid wetting. We present an experimental route towards visualizing the three-dimensional contact geometry of either liquid-solid (i.e., oil and glass) or solid-solid (i.e., elastomer and glass) interfaces using a home-built combination of confocal microscopy and atomic force microscopy. We monitor the shape of a fluid capillary bridge and the depth of indentation in 3D while simultaneously measuring the force. In agreement with theoretical predictions, the height of the capillary bridge depends on the interfacial tensions. By using a slowly evaporating solvent, we quantify the temporal evolution of the capillary bridge and visualized the influence of pinning points on its shape. The position dependence of the advancing and receding contact angle along the three-phase contact line, particle-liquid-air, is resolved. Extending our system, we explore the contact deformation of soft solids where elasticity, in addition to surface tension, becomes an important factor.

Direct Measurements of Surface Energy, Elastic Modulus and Interparticle Forces of Titan Aerosol Analog (`Tholin') Using Atomic Force Microscopy

NASA Astrophysics Data System (ADS)

Yu, X.; Horst, S. M.; He, C.; McGuiggan, P.; Bridges, N. T.

2017-12-01

To understand the origin of the dunes on Titan, it is important to investigate the material properties of the sand particles on Titan, which are mainly made of organics deposited from the atmosphere [1]. The organic sand may behave differently compared to the quartz/basaltic sand on terrestrial planets (Earth, Venus, Mars) in terms of interparticle forces. We measured the surface energy (through contact angle measurements) and elastic modulus (through Atomic Force Microscopy, AFM) of Titan aerosol analog (tholins) produced in our lab. Tholins may be compositionally similar to sand on Titan. We directly measured the interparticle forces between a tholin particle adhered to an AFM cantilver and tholin particles on a substrate. We also measured the properties of walnut shells, a typical material used in the Titan Wind Tunnel (TWT, [2, 3]). We find the surface energy of a tholin thin film is about 70.9 mN/m and its elastic modulus is about 3.5 GPa (similar to hard polymers like PMMA and polystyrene). We used the two measured material properties of tholin to calculate its interparticle cohesion assuming simple sphere-sphere geometry [4]. For two 20 µm particles, the theoretical cohesion force is about 6682 nN. Under dry nitrogen (RH<1%), the directly measured interparticle forces using AFM was approximately 4000 nN, which is smaller than theoretical predictions but still relatively strong under dry conditions. The interparticle cohesion between walnut shell particles is only 200 nN, which is much lower than between tholin particles. The key finding of this study is that the interparticle cohesion forces are much larger for tholins and presumably Titan sand particles than for terrestrial sand and materials used in the wind tunnel. This suggests we should increase the interparticle force in both analog experiments (TWT) and threshold models (e.g. [5]) to correctly translate the results to real Titan conditions. The strong cohesion of tholins may also inform us how the small aerosol particles ( 1 µm) in Titan's atmosphere are transformed into large sand particles ( 200 µm). References: [1] J. W. Barnes et al. Icarus, 195, 400, 2008. [2] D. M. Burr, et al. Nat., 517, 60, 2015. [3] X. Yu et al., Icarus, 297, 97, 2017. [4] K. L. Johnson et al., Proc. R. Soc. Lond., A 324, 301, 1971. [5] Y. Shao & H. Lu, J. Geophys. Res., 105, 22437, 2000.

Wetting, adhesion and friction of superhydrophobic and hydrophilic leaves and fabricated micro/nanopatterned surfaces

NASA Astrophysics Data System (ADS)

Bhushan, Bharat; Jung, Yong Chae

2008-06-01

Superhydrophobic surfaces have considerable technological potential for various applications due to their extreme water-repellent properties. When two hydrophilic bodies are brought into contact, any liquid present at the interface forms menisci, which increases adhesion/friction and the magnitude is dependent upon the contact angle. Certain plant leaves are known to be superhydrophobic in nature due to their roughness and the presence of a thin wax film on the leaf surface. Various leaf surfaces on the microscale and nanoscale have been characterized in order to separate out the effects of the microbumps and nanobumps and the wax on the hydrophobicity. The next logical step in realizing superhydrophobic surfaces that can be produced is to design surfaces based on understanding of the leaves. The effect of micropatterning and nanopatterning on the hydrophobicity was investigated for two different polymers with micropatterns and nanopatterns. Scale dependence on adhesion was also studied using atomic force microscope tips of various radii. Studies on silicon surfaces patterned with pillars of varying diameter, height and pitch values and deposited with a hydrophobic coating were performed to demonstrate how the contact angles vary with the pitch. The effect of droplet size on contact angle was studied by droplet evaporation and a transition criterion was developed to predict when air pockets cease to exist. Finally, an environmental scanning electron microscope study on the effect of droplet size of about 20 µm radius on the contact angle of patterned surfaces is presented. The importance of hierarchical roughness structure on destabilization of air pockets is discussed.

Preparation of MTMS based transparent superhydrophobic silica films by sol-gel method.

PubMed

Venkateswara Rao, A; Latthe, Sanjay S; Nadargi, Digambar Y; Hirashima, H; Ganesan, V

2009-04-15

Superhydrophobic surfaces with water contact angle higher than 150 degrees generated a lot of interest both in academia and in industry because of the self-cleaning properties. Optically transparent superhydrophobic silica films were synthesized at room temperature (27 degrees C) using sol-gel process by a simple dip coating technique. The molar ratio of MTMS:MeOH:H(2)O (5 M NH(4)OH) was kept constant at 1:10.56:4.16, respectively. Emphasis is given to the effect of the surface modifying agents on the hydrophobic behavior of the films. Methyl groups were introduced in the silica film by post-synthesis grafting from two solutions using trimethylchlorosilane (TMCS) and hexamethyldisilazane (HMDZ) silylating agents in hexane solvent, individually. The percentage of silylating agents and silylation period was varied from 2.5 to 7.5% and 1 to 3 h, respectively. The TMCS modified films exhibited a very high water contact angle (166+/-2 degrees) in comparison to the HMDZ (138+/-2 degrees) modified films, indicating the water repellent behavior of the surface. When the TMCS and HMDZ modified films were heated at temperatures higher than 350 degrees C and 335 degrees C, respectively, the films became superhydrophilic; the contact angle for water on the films was smaller than 5 degrees. Further, the humidity study was carried out at a relative humidity of 85% at 30 degrees C temperature over 30 days. The films have been characterized by scanning electron microscopy (SEM), atomic force microscopy (AFM), Fourier transform infrared spectroscopy (FT-IR), % optical transmission, humidity tests and contact angle (CA) measurements.

Acoustic attraction, repulsion and radiation force cancellation on a pair of rigid particles with arbitrary cross-sections in 2D: Circular cylinders example

NASA Astrophysics Data System (ADS)

Mitri, F. G.

2017-11-01

The acoustic radiation forces arising on a pair of sound impenetrable cylindrical particles of arbitrary cross-sections are derived. Plane progressive, standing or quasi-standing waves with an arbitrary incidence angle are considered. Multiple scattering effects are described using the multipole expansion formalism and the addition theorem of cylindrical wave functions. An effective incident acoustic field on a particular object is determined, and used with the scattered field to derive closed-form analytical expressions for the radiation force vector components. The mathematical expressions for the radiation force components are exact, and have been formulated in partial-wave series expansions in cylindrical coordinates involving the angle of incidence, the reflection coefficient forming the progressive or the (quasi)standing wave field, the addition theorem, and the expansion coefficients. Numerical examples illustrate the analysis for two rigid circular cross-sections immersed in a non-viscous fluid. Computations for the dimensionless radiation force functions are performed with emphasis on varying the angle of incidence, the interparticle distance, the sizes of the particles as well as the characteristics of the incident field. Depending on the interparticle distance and angle of incidence, one of the particles yields neutrality; it experiences no force and becomes unresponsive (i.e., ;invisible;) to the linear momentum transfer of the effective incident field due to multiple scattering cancellation effects. Moreover, attractive or repulsive forces between the two particles may arise depending on the interparticle distance, the angle of incidence and size parameters of the particles. This study provides a complete analytical method and computations for the axial and transverse radiation force components in multiple acoustic scattering encompassing the cases of plane progressive, standing or quasi-standing waves of arbitrary incidence by a pair of scatterers. Potential applications concern the prediction of the forces used in acoustically-engineered metamaterials with reconfigurable periodicities, cloaking devices, and liquid crystals to name a few examples.

Principal Component Analysis of Lipid Molecule Conformational Changes in Molecular Dynamics Simulations.

PubMed

Buslaev, Pavel; Gordeliy, Valentin; Grudinin, Sergei; Gushchin, Ivan

2016-03-08

Molecular dynamics simulations of lipid bilayers are ubiquitous nowadays. Usually, either global properties of the bilayer or some particular characteristics of each lipid molecule are evaluated in such simulations, but the structural properties of the molecules as a whole are rarely studied. Here, we show how a comprehensive quantitative description of conformational space and dynamics of a single lipid molecule can be achieved via the principal component analysis (PCA). We illustrate the approach by analyzing and comparing simulations of DOPC bilayers obtained using eight different force fields: all-atom generalized AMBER, CHARMM27, CHARMM36, Lipid14, and Slipids and united-atom Berger, GROMOS43A1-S3, and GROMOS54A7. Similarly to proteins, most of the structural variance of a lipid molecule can be described by only a few principal components. These major components are similar in different simulations, although there are notable distinctions between the older and newer force fields and between the all-atom and united-atom force fields. The DOPC molecules in the simulations generally equilibrate on the time scales of tens to hundreds of nanoseconds. The equilibration is the slowest in the GAFF simulation and the fastest in the Slipids simulation. Somewhat unexpectedly, the equilibration in the united-atom force fields is generally slower than in the all-atom force fields. Overall, there is a clear separation between the more variable previous generation force fields and significantly more similar new generation force fields (CHARMM36, Lipid14, Slipids). We expect that the presented approaches will be useful for quantitative analysis of conformations and dynamics of individual lipid molecules in other simulations of lipid bilayers.

Powder collection apparatus/method

DOEpatents

Anderson, I.E.; Terpstra, R.L.; Moore, J.A.

1994-01-11

Device for separating and collecting ultrafine atomized powder from the gas stream of a gas atomizing apparatus comprises a housing having an interior wall oriented at an angle relative to horizontal so as to form a downwardly converging, conical expansion chamber, an inlet conduit communicated to the expansion chamber proximate an upper region thereof for receiving the gas stream, and an outlet proximate a lower region of the expansion chamber. The inlet conduit is oriented at a compound inclined angle (with respect to horizontal) selected to promote separation and collection of powder from the gas stream in the expansion chamber. The compound angle comprises a first entrance angle that is greater than the angle of repose of the powder on the housing interior wall such that any powder accumulation in the inlet conduit tends to flow down the wall toward the outlet. The second angle is selected generally equal to the angle of the housing interior wall measured from the same horizontal plane so as to direct the gas stream into the expansion chamber generally tangent to the housing interior wall to establish a downward swirling gas stream flow in the expansion chamber. A powder collection container is communicated to the outlet of the expansion chamber to collect the powder for further processing. 4 figures.

Powder collection apparatus/method

DOEpatents

Anderson, Iver E.; Terpstra, Robert L.; Moore, Jeffery A.

1994-01-11

Device for separating and collecting ultrafine atomized powder from the gas stream of a gas atomizing apparatus comprises a housing having an interior wall oriented at an angle relative to horizontal so as to form a downwardly converging, conical expansion chamber, an inlet conduit communicated to the expansion chamber proximate an upper region thereof for receiving the gas stream, and an outlet proximate a lower region of the expansion chamber. The inlet conduit is oriented at a compound inclined angle (with respect to horizontal) selected to promote separation and collection of powder from the gas stream in the expansion chamber. The compound angle comprises a first entrance angle that is greater than the angle of repose of the powder on the housing interior wall such that any powder accumulation in the inlet conduit tends to flow down the wall toward the outlet. The second angle is selected generally equal to the angle of the housing interior wall measured from the same horizontal plane so as to direct the gas stream into the expansion chamber generally tangent to the housing interior wall to establish a downward swirling gas stream flow in the expansion chamber. A powder collection container is communicated to the outlet of the expansion chamber to collect the powder for further processing.

Theoretical Models for Surface Forces and Adhesion and Their Measurement Using Atomic Force Microscopy

PubMed Central

Leite, Fabio L.; Bueno, Carolina C.; Da Róz, Alessandra L.; Ziemath, Ervino C.; Oliveira, Osvaldo N.

2012-01-01

The increasing importance of studies on soft matter and their impact on new technologies, including those associated with nanotechnology, has brought intermolecular and surface forces to the forefront of physics and materials science, for these are the prevailing forces in micro and nanosystems. With experimental methods such as the atomic force spectroscopy (AFS), it is now possible to measure these forces accurately, in addition to providing information on local material properties such as elasticity, hardness and adhesion. This review provides the theoretical and experimental background of AFS, adhesion forces, intermolecular interactions and surface forces in air, vacuum and in solution. PMID:23202925

Performing the Millikan experiment at the molecular scale: Determination of atomic Millikan-Thomson charges by computationally measuring atomic forces.

PubMed

Rogers, T Ryan; Wang, Feng

2017-10-28

An atomic version of the Millikan oil drop experiment is performed computationally. It is shown that for planar molecules, the atomic version of the Millikan experiment can be used to define an atomic partial charge that is free from charge flow contributions. We refer to this charge as the Millikan-Thomson (MT) charge. Since the MT charge is directly proportional to the atomic forces under a uniform electric field, it is the most relevant charge for force field developments. The MT charge shows good stability with respect to different choices of the basis set. In addition, the MT charge can be easily calculated even at post-Hartree-Fock levels of theory. With the MT charge, it is shown that for a planar water dimer, the charge transfer from the proton acceptor to the proton donor is about -0.052 e. While both planar hydrated cations and anions show signs of charge transfer, anions show a much more significant charge transfer to the hydration water than the corresponding cations. It might be important to explicitly model the ion charge transfer to water in a force field at least for the anions.

Energy shift and Casimir-Polder force for an atom out of thermal equilibrium near a dielectric substrate

NASA Astrophysics Data System (ADS)

Zhou, Wenting; Yu, Hongwei

2014-09-01

We study the energy shift and the Casimir-Polder force of an atom out of thermal equilibrium near the surface of a dielectric substrate. We first generalize, adopting the local source hypothesis, the formalism proposed by Dalibard, Dupont-Roc, and Cohen-Tannoudji [J. Phys. (Paris) 43, 1617 (1982), 10.1051/jphys:0198200430110161700; J. Phys. (Paris) 45, 637 (1984), 10.1051/jphys:01984004504063700], which separates the contributions of thermal fluctuations and radiation reaction to the energy shift and allows a distinct treatment of atoms in the ground and excited states, to the case out of thermal equilibrium, and then we use the generalized formalism to calculate the energy shift and the Casimir-Polder force of an isotropically polarizable neutral atom. We identify the effects of the thermal fluctuations that originate from the substrate and the environment and discuss in detail how the Casimir-Polder force out of thermal equilibrium behaves in three different distance regions in both the low-temperature limit and the high-temperature limit for both the ground-state and excited-state atoms, with special attention devoted to the distinctive features as opposed to thermal equilibrium. In particular, we recover the distinctive behavior of the atom-wall force out of thermal equilibrium at large distances in the low-temperature limit recently found in a different theoretical framework, and furthermore we give a concrete region where this behavior holds.

Dynamic Contact Angle at the Nanoscale: A Unified View.

PubMed

Lukyanov, Alex V; Likhtman, Alexei E

2016-06-28

Generation of a dynamic contact angle in the course of wetting is a fundamental phenomenon of nature. Dynamic wetting processes have a direct impact on flows at the nanoscale, and therefore, understanding them is exceptionally important to emerging technologies. Here, we reveal the microscopic mechanism of dynamic contact angle generation. It has been demonstrated using large-scale molecular dynamics simulations of bead-spring model fluids that the main cause of local contact angle variations is the distribution of microscopic force acting at the contact line region. We were able to retrieve this elusive force with high accuracy. It has been directly established that the force distribution can be solely predicted on the basis of a general friction law for liquid flow at solid surfaces by Thompson and Troian. The relationship with the friction law provides both an explanation of the phenomenon of dynamic contact angle and a methodology for future predictions. The mechanism is intrinsically microscopic, universal, and irreducible and is applicable to a wide range of problems associated with wetting phenomena.

Study of role of meniscus and viscous forces during liquid-mediated contacts separation

NASA Astrophysics Data System (ADS)

Dhital, Prabin

Menisci may form between two solid surfaces with the presence of an ultra-thin liquid film. When the separation operation is needed, meniscus and viscous forces contribute to an adhesion leading stiction, high friction, possibly high wear and potential failure of the contact systems, for instance microdevices, magnetic head disks and diesel fuel injectors. The situation may become more pronounced when the contacting surfaces are ultra-smooth and the normal load is small. Various design parameters, such as contact angle, initial separation height, surface tension and liquid viscosity, have been investigated during liquid-mediated contact separation. However, how the involved forces will change roles for various liquid is of interest and is necessary to be studied. In this study, meniscus and viscous forces due to water and liquid lubricants during separation of two flat surfaces are studied. Previously established mathematical model for meniscus and viscous forces during flat on flat contact separation is simulated. The effect of meniscus and viscous force on critical meniscus area at which those forces change role is studied with different liquid properties for flat on flat contact surfaces. The roles of the involved forces at various meniscus areas are analyzed. Experiments are done in concerns to studying the effect of surface roughness on contact angle. The impact of liquid properties, initial separation heights and contact angle on critical meniscus area for different liquid properties are analyzed. The study provides a fundamental understanding of the forces of the separation process and its value for the design of interfaces. The effect of surface roughness and liquid properties on contact angle are studied.

Measuring Roughnesses Of Optical Surfaces

NASA Technical Reports Server (NTRS)

Coulter, Daniel R.; Al-Jumaily, Gahnim A.; Raouf, Nasrat A.; Anderson, Mark S.

1994-01-01

Report discusses use of scanning tunneling microscopy and atomic force microscopy to measure roughnesses of optical surfaces. These techniques offer greater spatial resolution than other techniques. Report notes scanning tunneling microscopes and atomic force microscopes resolve down to 1 nm.

Chemical bond imaging using higher eigenmodes of tuning fork sensors in atomic force microscopy

NASA Astrophysics Data System (ADS)

Ebeling, Daniel; Zhong, Qigang; Ahles, Sebastian; Chi, Lifeng; Wegner, Hermann A.; Schirmeisen, André

2017-05-01

We demonstrate the ability of resolving the chemical structure of single organic molecules using non-contact atomic force microscopy with higher normal eigenmodes of quartz tuning fork sensors. In order to achieve submolecular resolution, CO-functionalized tips at low temperatures are used. The tuning fork sensors are operated in ultrahigh vacuum in the frequency modulation mode by exciting either their first or second eigenmode. Despite the high effective spring constant of the second eigenmode (on the order of several tens of kN/m), the force sensitivity is sufficiently high to achieve atomic resolution above the organic molecules. This is observed for two different tuning fork sensors with different tip geometries (small tip vs. large tip). These results represent an important step towards resolving the chemical structure of single molecules with multifrequency atomic force microscopy techniques where two or more eigenmodes are driven simultaneously.

A review of demodulation techniques for amplitude-modulation atomic force microscopy

PubMed Central

Harcombe, David M; Ragazzon, Michael R P; Moheimani, S O Reza; Fleming, Andrew J

2017-01-01

In this review paper, traditional and novel demodulation methods applicable to amplitude-modulation atomic force microscopy are implemented on a widely used digital processing system. As a crucial bandwidth-limiting component in the z-axis feedback loop of an atomic force microscope, the purpose of the demodulator is to obtain estimates of amplitude and phase of the cantilever deflection signal in the presence of sensor noise or additional distinct frequency components. Specifically for modern multifrequency techniques, where higher harmonic and/or higher eigenmode contributions are present in the oscillation signal, the fidelity of the estimates obtained from some demodulation techniques is not guaranteed. To enable a rigorous comparison, the performance metrics tracking bandwidth, implementation complexity and sensitivity to other frequency components are experimentally evaluated for each method. Finally, the significance of an adequate demodulator bandwidth is highlighted during high-speed tapping-mode atomic force microscopy experiments in constant-height mode. PMID:28900596

Aerodynamic effects of flexibility in flapping wings.

PubMed

Zhao, Liang; Huang, Qingfeng; Deng, Xinyan; Sane, Sanjay P

2010-03-06

Recent work on the aerodynamics of flapping flight reveals fundamental differences in the mechanisms of aerodynamic force generation between fixed and flapping wings. When fixed wings translate at high angles of attack, they periodically generate and shed leading and trailing edge vortices as reflected in their fluctuating aerodynamic force traces and associated flow visualization. In contrast, wings flapping at high angles of attack generate stable leading edge vorticity, which persists throughout the duration of the stroke and enhances mean aerodynamic forces. Here, we show that aerodynamic forces can be controlled by altering the trailing edge flexibility of a flapping wing. We used a dynamically scaled mechanical model of flapping flight (Re approximately 2000) to measure the aerodynamic forces on flapping wings of variable flexural stiffness (EI). For low to medium angles of attack, as flexibility of the wing increases, its ability to generate aerodynamic forces decreases monotonically but its lift-to-drag ratios remain approximately constant. The instantaneous force traces reveal no major differences in the underlying modes of force generation for flexible and rigid wings, but the magnitude of force, the angle of net force vector and centre of pressure all vary systematically with wing flexibility. Even a rudimentary framework of wing veins is sufficient to restore the ability of flexible wings to generate forces at near-rigid values. Thus, the magnitude of force generation can be controlled by modulating the trailing edge flexibility and thereby controlling the magnitude of the leading edge vorticity. To characterize this, we have generated a detailed database of aerodynamic forces as a function of several variables including material properties, kinematics, aerodynamic forces and centre of pressure, which can also be used to help validate computational models of aeroelastic flapping wings. These experiments will also be useful for wing design for small robotic insects and, to a limited extent, in understanding the aerodynamics of flapping insect wings.

Aerodynamic effects of flexibility in flapping wings

PubMed Central

Zhao, Liang; Huang, Qingfeng; Deng, Xinyan; Sane, Sanjay P.

2010-01-01

Recent work on the aerodynamics of flapping flight reveals fundamental differences in the mechanisms of aerodynamic force generation between fixed and flapping wings. When fixed wings translate at high angles of attack, they periodically generate and shed leading and trailing edge vortices as reflected in their fluctuating aerodynamic force traces and associated flow visualization. In contrast, wings flapping at high angles of attack generate stable leading edge vorticity, which persists throughout the duration of the stroke and enhances mean aerodynamic forces. Here, we show that aerodynamic forces can be controlled by altering the trailing edge flexibility of a flapping wing. We used a dynamically scaled mechanical model of flapping flight (Re ≈ 2000) to measure the aerodynamic forces on flapping wings of variable flexural stiffness (EI). For low to medium angles of attack, as flexibility of the wing increases, its ability to generate aerodynamic forces decreases monotonically but its lift-to-drag ratios remain approximately constant. The instantaneous force traces reveal no major differences in the underlying modes of force generation for flexible and rigid wings, but the magnitude of force, the angle of net force vector and centre of pressure all vary systematically with wing flexibility. Even a rudimentary framework of wing veins is sufficient to restore the ability of flexible wings to generate forces at near-rigid values. Thus, the magnitude of force generation can be controlled by modulating the trailing edge flexibility and thereby controlling the magnitude of the leading edge vorticity. To characterize this, we have generated a detailed database of aerodynamic forces as a function of several variables including material properties, kinematics, aerodynamic forces and centre of pressure, which can also be used to help validate computational models of aeroelastic flapping wings. These experiments will also be useful for wing design for small robotic insects and, to a limited extent, in understanding the aerodynamics of flapping insect wings. PMID:19692394

The deflection of carbon composite carbon nanotube / graphene using molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Kolesnikova, A. S.; Kirillova, I. V.; Kossovich, L. U.

2018-02-01

For the first time, the dependence of the bending force on the transverse displacement of atoms in the center of the composite material consisting of graphene and parallel oriented zigzag nanotubes was studied. Mathematical modeling of the action of the needle of the atomic force microscope was carried out using the single-layer armchair carbon nanotube. Armchair nanotubes are convenient for using them as a needle of an atomic force microscope, because their edges are not sharpened (unlike zigzag tubes). Consequently, armchair nanotubes will cause minimal damage upon contact with the investigation object. The geometric parameters of the composite was revealed under the action of the bending force of 6μN.

Noise suppression for the differential detection in nuclear magnetic resonance gyroscope

NASA Astrophysics Data System (ADS)

Yang, Dan; Zhou, Binquan; Chen, LinLin; Jia, YuChen; Lu, QiLin

2017-10-01

The nuclear magnetic resonance gyroscope is based on spin-exchange optical pumping of noble gases to detect and measure the angular velocity of the carrier, but it would be challenging to measure the precession signal of noble gas nuclei directly. To solve the problem, the primary detection method utilizes alkali atoms, the precession of nuclear magnetization modulates the alkali atoms at the Larmor frequency of nuclei, relatively speaking, and it is easier to detect the precession signal of alkali atoms. The precession frequency of alkali atoms is detected by the rotation angle of linearly polarized probe light; and differential detection method is commonly used in NMRG in order to detect the linearly polarized light rotation angle. Thus, the detection accuracy of differential detection system will affect the sensitivity of the NMRG. For the purpose of further improvement of the sensitivity level of the NMRG, this paper focuses on the aspects of signal detection, and aims to do an error analysis as well as an experimental research of the linearly light rotation angle detection. Through the theoretical analysis and the experimental illustration, we found that the extinction ratio σ2 and DC bias are the factors that will produce detective noise in the differential detection method.

Internal Energy Transfer and Dissociation Model Development using Accelerated First-Principles Simulations of Hypersonic Flow Features

DTIC Science & Technology

2013-07-11

in Fig. 3) is simulated. Each atom interacts with its neighboring atoms through a potential energy surface (PES), such as the simple Lennard - Jones ... Lennard -­‐ Jones  (LJ)   potential  energy  surface  (PES)  dictating  atomic  interaction  forces. The main point of this section is to...the potential energy surface (PES) that governs individual atomic interaction forces. In contrast to existing rotational energy models, we found

Will a Decaying Atom Feel a Friction Force?

PubMed

Sonnleitner, Matthias; Trautmann, Nils; Barnett, Stephen M

2017-02-03

We show how a simple calculation leads to the surprising result that an excited two-level atom moving through a vacuum sees a tiny friction force of first order in v/c. At first sight this seems to be in obvious contradiction to other calculations showing that the interaction with the vacuum does not change the velocity of an atom. It is even more surprising that this change in the atom's momentum turns out to be a necessary result of energy and momentum conservation in special relativity.

Limited Investigation of Active Feel Control Stick System (Active Stick)

DTIC Science & Technology

2009-06-01

contained no limit protection and was the baseline system. The second system was “F-16 like” and contained angle -of-attack and load factor limiting...system. The second system was “F-16 like” and contained angle of attack (AOA) and load factor limiting features built into the flight control system...Force PTI at VLO .......................... 13 Figure 9: Pitch Angle Response to 1.5 g Commanded Force PTI at VLO ........................ 14 Figure 10

Noncontact atomic force microscopy in liquid environment with quartz tuning fork and carbon nanotube probe

NASA Astrophysics Data System (ADS)

Kageshima, Masami; Jensenius, Henriette; Dienwiebel, Martin; Nakayama, Yoshikazu; Tokumoto, Hiroshi; Jarvis, Suzanne P.; Oosterkamp, Tjerk H.

2002-03-01

A force sensor for noncontact atomic force microscopy in liquid environment was developed by combining a multiwalled carbon nanotube (MWNT) probe with a quartz tuning fork. Solvation shells of octamethylcyclotetrasiloxane on a graphite surface were detected both in the frequency shift and dissipation. Due to the high aspect ratio of the CNT probe, the long-range background force was barely detectable in the solvation region.

A kinematic method for footstrike pattern detection in barefoot and shod runners.

PubMed

Altman, Allison R; Davis, Irene S

2012-02-01

Footstrike patterns during running can be classified discretely into a rearfoot strike, midfoot strike and forefoot strike by visual observation. However, the footstrike pattern can also be classified on a continuum, ranging from 0% to 100% (extreme rearfoot to extreme forefoot) using the strike index, a measure requiring force plate data. When force data are not available, an alternative method to quantify the strike pattern must be used. The purpose of this paper was to quantify the continuum of foot strike patterns using an easily attainable kinematic measure, and compare it to the strike index measure. Force and kinematic data from twenty subjects were collected as they ran across an embedded force plate. Strike index and the footstrike angle were identified for the four running conditions of rearfoot strike, midfoot strike and forefoot strike, as well as barefoot. The footstrike angle was calculated as the angle of the foot with respect to the ground in the sagittal plane. Results indicated that the footstrike angle was significantly correlated with strike index. The linear regression model suggested that strike index can be accurately estimated, in both barefoot and shod conditions, in the absence of force data. Copyright © 2011 Elsevier B.V. All rights reserved.

Electronegativity determination of individual surface atoms by atomic force microscopy.

PubMed

Onoda, Jo; Ondráček, Martin; Jelínek, Pavel; Sugimoto, Yoshiaki

2017-04-26

Electronegativity is a fundamental concept in chemistry. Despite its importance, the experimental determination has been limited only to ensemble-averaged techniques. Here, we report a methodology to evaluate the electronegativity of individual surface atoms by atomic force microscopy. By measuring bond energies on the surface atoms using different tips, we find characteristic linear relations between the bond energies of different chemical species. We show that the linear relation can be rationalized by Pauling's equation for polar covalent bonds. This opens the possibility to characterize the electronegativity of individual surface atoms. Moreover, we demonstrate that the method is sensitive to variation of the electronegativity of given atomic species on a surface due to different chemical environments. Our findings open up ways of analysing surface chemical reactivity at the atomic scale.

Electronegativity determination of individual surface atoms by atomic force microscopy

PubMed Central

Onoda, Jo; Ondráček, Martin; Jelínek, Pavel; Sugimoto, Yoshiaki

2017-01-01

Electronegativity is a fundamental concept in chemistry. Despite its importance, the experimental determination has been limited only to ensemble-averaged techniques. Here, we report a methodology to evaluate the electronegativity of individual surface atoms by atomic force microscopy. By measuring bond energies on the surface atoms using different tips, we find characteristic linear relations between the bond energies of different chemical species. We show that the linear relation can be rationalized by Pauling's equation for polar covalent bonds. This opens the possibility to characterize the electronegativity of individual surface atoms. Moreover, we demonstrate that the method is sensitive to variation of the electronegativity of given atomic species on a surface due to different chemical environments. Our findings open up ways of analysing surface chemical reactivity at the atomic scale. PMID:28443645

A Novel Method to Reconstruct the Force Curve by Higher Harmonics of the First Two Flexural Modes in Frequency Modulation Atomic Force Microscope (FM-AFM).

PubMed

Zhang, Suoxin; Qian, Jianqiang; Li, Yingzi; Zhang, Yingxu; Wang, Zhenyu

2018-06-04

Atomic force microscope (AFM) is an idealized tool to measure the physical and chemical properties of the sample surfaces by reconstructing the force curve, which is of great significance to materials science, biology, and medicine science. Frequency modulation atomic force microscope (FM-AFM) collects the frequency shift as feedback thus having high force sensitivity and it accomplishes a true noncontact mode, which means great potential in biological sample detection field. However, it is a challenge to establish the relationship between the cantilever properties observed in practice and the tip-sample interaction theoretically. Moreover, there is no existing method to reconstruct the force curve in FM-AFM combining the higher harmonics and the higher flexural modes. This paper proposes a novel method that a full force curve can be reconstructed by any order higher harmonics of the first two flexural modes under any vibration amplitude in FM-AFM. Moreover, in the small amplitude regime, short range forces are reconstructed more accurately by higher harmonics analysis compared with fundamental harmonics using the Sader-Jarvis formula.

Structural and electronic properties of double-walled boron nitride nanocones

NASA Astrophysics Data System (ADS)

Brito, E.; Silva, T. S.; Guerra, T.; Leite, L.; Azevedo, S.; Freitas, A.; Kaschny, J. R.

2018-01-01

First principles calculations were applied to study the structural and electronic properties of different configurations of double-walled boron nitride nanocones with a disclination angle of 60°. The analysis includes different rotation angles, distance between apexes, as well as distinct types of antiphase boundaries. The calculations indicate that the non-rotated configuration of double-walled nanocone with a defective line composed by C and N atoms, forming C-N bonds, is the most stable configuration. It was found that the yam angle, apexes distance and defective line composition present significant influence on the electronic properties of such structures. Moreover, analyzing the spin charge density, for the electronic states near the Fermi level, it was also found that the configuration with a defective line containing C atoms presents a net magnetic moment.

Interfacial gas nanobubbles or oil nanodroplets?

PubMed

Wang, Xingya; Zhao, Binyu; Hu, Jun; Wang, Shuo; Tai, Renzhong; Gao, Xingyu; Zhang, Lijuan

2017-01-04

The existence of nanobubbles at a solid-liquid interface with high stability has been confirmed by myriad experimental studies, and their gaseous nature has also been extensively verified. However, nanodroplets of polydimethylsiloxane (PDMS) recently observed in the atomic force microscopy (AFM) measurement of nanobubbles plague the nanobubble community. It may easily lead to wrong interpretations of the AFM results and thus hinders further application of the already widely used AFM in nanobubble studies. Therefore, finding a direct experimental solution to distinguish nanobubbles from nanodroplets in AFM measurements is a matter of great urgency. Herein, we first developed an effective and reproducible method to produce PDMS nanodroplets at the highly ordered pyrolytic graphite (HOPG)/water interface. From their size, contact angle, and stiffness, the formed PDMS nanodroplets are not distinguishable from nanobubbles. However, the force curves on these two objects are strikingly different from each other, i.e., a peculiar plateau in both the approach and retraction curves was found on nanobubbles whereas they changed linearly between the jump-in and jump-off point on PDMS nanodroplets. Thus, the present study not only provided a simple and effective procedure to generate PDMS nanodroplets but also paved a simple practical and in situ way to discriminate nanobubbles from the PDMS nanodroplets by direct AFM force measurements.

Tuning the adhesion between polyimide substrate and MWCNTs/epoxy nanocomposite by surface treatment

NASA Astrophysics Data System (ADS)

Bouhamed, Ayda; Kia, Alireza Mohammadian; Naifar, Slim; Dzhagan, Volodymyr; Müller, Christian; Zahn, Dietrich R. T.; Choura, Slim; Kanoun, Olfa

2017-11-01

MWCNTs/epoxy nanocomposite thin films are coated on the polyimide (PI) flexible substrate, to be used as a strain sensor. Previous studies showed that the adhesion between polyimide and other materials are very poor. In this work, two approaches, oxygen plasma cleaning and simple solvent cleaning are performed for activation of the polyimide surface. In order to understand the impact of both cleaning techniques, the physicochemical properties of PI are measured and characterized using contact angle measurements (CAMs), X-ray photoelectron spectroscopy(XPS), and atomic force microscopy (AFM). In addition, the adhesion properties of PI/[MWCNTs/epoxy] systems by varying surface treatment time are investigated and evaluated using force-distance measurements by AFM. The results illustrate that the activated surface exhibits higher surface energy for oxygen plasma cleaning in comparison with the solvent cleaning method. The improvement can be related to the increase of oxygen concentration, which is accompanied by the enhancement of the polar component to 53.79 mN/m due to the formation of functional groups on the surface and the change of the substrate surface roughness from 1.72 nm to 15.5 nm. As a result, improved adhesion was observed from force-distance measurement between PI/[MWCNTs/epoxy] systems due to oxygen plasma effects.

Optimization of Neutral Atom Imagers

NASA Technical Reports Server (NTRS)

Shappirio, M.; Coplan, M.; Balsamo, E.; Chornay, D.; Collier, M.; Hughes, P.; Keller, J.; Ogilvie, K.; Williams, E.

2008-01-01

The interactions between plasma structures and neutral atom populations in interplanetary space can be effectively studied with energetic neutral atom imagers. For neutral atoms with energies less than 1 keV, the most efficient detection method that preserves direction and energy information is conversion to negative ions on surfaces. We have examined a variety of surface materials and conversion geometries in order to identify the factors that determine conversion efficiency. For chemically and physically stable surfaces smoothness is of primary importance while properties such as work function have no obvious correlation to conversion efficiency. For the noble metals, tungsten, silicon, and graphite with comparable smoothness, conversion efficiency varies by a factor of two to three. We have also examined the way in which surface conversion efficiency varies with the angle of incidence of the neutral atom and have found that the highest efficiencies are obtained at angles of incidence greater then 80deg. The conversion efficiency of silicon, tungsten and graphite were examined most closely and the energy dependent variation of conversion efficiency measured over a range of incident angles. We have also developed methods for micromachining silicon in order to reduce the volume to surface area over that of a single flat surface and have been able to reduce volume to surface area ratios by up to a factor of 60. With smooth micro-machined surfaces of the optimum geometry, conversion efficiencies can be increased by an order of magnitude over instruments like LENA on the IMAGE spacecraft without increase the instruments mass or volume.

Optical atomic magnetometer

DOEpatents

Budker, Dmitry; Higbie, James; Corsini, Eric P.

2013-11-19

An optical atomic magnetometers is provided operating on the principles of nonlinear magneto-optical rotation. An atomic vapor is optically pumped using linearly polarized modulated light. The vapor is then probed using a non-modulated linearly polarized light beam. The resulting modulation in polarization angle of the probe light is detected and used in a feedback loop to induce self-oscillation at the resonant frequency.

Broadband X-ray Imaging in the Near-Field Region of an Airblast Atomizer

NASA Astrophysics Data System (ADS)

Li, Danyu; Bothell, Julie; Morgan, Timothy; Heindel, Theodore

2017-11-01

The atomization process has a close connection to the efficiency of many spray applications. Examples include improved fuel atomization increasing the combustion efficiency of aircraft engines, or controlled droplet size and spray angle enhancing the quality and speed of the painting process. Therefore, it is vital to understand the physics of the atomization process, but the near-field region is typically optically dense and difficult to probe with laser-based or intrusive measurement techniques. In this project, broadband X-ray radiography and X-ray computed tomography (CT) imaging were performed in the near-field region of a canonical coaxial airblast atomizer. The X-ray absorption rate was enhanced by adding 20% by weight of Potassium Iodide to the liquid phase to increase image contrast. The radiographs provided an estimate of the liquid effective mean path length and spray angle at the nozzle exit for different flow conditions. The reconstructed CT images provided a 3D map of the time-average liquid spray distribution. X-ray imaging was used to quantify the changes in the near-field spray characteristics for various coaxial airblast atomizer flow conditions. Office of Naval Research.

Right precordial-directed electrocardiographical markers identify arrhythmogenic right ventricular cardiomyopathy in the absence of conventional depolarization or repolarization abnormalities.

PubMed

Cortez, Daniel; Svensson, Anneli; Carlson, Jonas; Graw, Sharon; Sharma, Nandita; Brun, Francesca; Spezzacatene, Anita; Mestroni, Luisa; Platonov, Pyotr G

2017-10-13

Arrhythmogenic right ventricular dysplasia/cardiomyopathy (ARVD/C) carries a risk of sudden death. We aimed to assess whether vectorcardiographic (VCG) parameters directed toward the right heart and a measured angle of the S-wave would help differentiate ARVD/C with otherwise normal electrocardiograms from controls. Task Force 2010 definite ARVD/C criteria were met for all patients. Those who did not fulfill Task Force depolarization or repolarization criteria (-ECG) were compared with age and gender-matched control subjects. Electrocardiogram measures of a 3-dimentional spatial QRS-T angle, a right-precordial-directed orthogonal QRS-T (RPD) angle, a root mean square of the right sided depolarizing forces (RtRMS-QRS), QRS duration (QRSd) and the corrected QT interval (QTc), and a measured angle including the upslope and downslope of the S-wave (S-wave angle) were assessed. Definite ARVD/C was present in 155 patients by 2010 Task Force criteria (41.7 ± 17.6 years, 65.2% male). -ECG ARVD/C patients (66 patients) were compared to 66 control patients (41.7 ± 17.6 years, 65.2% male). All parameters tested except the QRSd and QTc significantly differentiated -ECG ARVD/C from control patients (p < 0.004 to p < 0.001). The RPD angle and RtRMS-QRS best differentiated the groups. Combined, the 2 novel criteria gave 81.8% sensitivity, 90.9% specificity and odds ratio of 45.0 (95% confidence interval 15.8 to 128.2). ARVD/C disease process may lead to development of subtle ECG abnormalities that can be distinguishable using right-sided VCG or measured angle markers better than the spatial QRS-T angle, the QRSd or QTc, in the absence of Taskforce ECG criteria.

Gender, Vertical Height and Horizontal Distance Effects on Single-Leg Landing Kinematics: Implications for Risk of non-contact ACL Injury.

PubMed

Ali, Nicholas; Rouhi, Gholamreza; Robertson, Gordon

2013-01-01

There is a lack of studies investigating gender differences in whole-body kinematics during single-leg landings from increasing vertical heights and horizontal distances. This study determined the main effects and interactions of gender, vertical height, and horizontal distance on whole-body joint kinematics during single-leg landings, and established whether these findings could explain the gender disparity in non-contact anterior cruciate ligament (ACL) injury rate. Recreationally active males (n=6) and females (n=6) performed single-leg landings from a takeoff deck of vertical height of 20, 40, and 60 cm placed at a horizontal distance of 30, 50 and 70 cm from the edge of a force platform, while 3D kinematics and kinetics were simultaneously measured. It was determined that peak vertical ground reaction force (VGRF) and the ankle flexion angle exhibited significant gender differences (p=0.028, partial η(2)=0.40 and p=0.035, partial η(2)=0.37, respectively). Peak VGRF was significantly correlated to the ankle flexion angle (r= -0.59, p=0.04), hip flexion angle (r= -0.74, p=0.006), and trunk flexion angle (r= -0.59, p=0.045). Peak posterior ground reaction force (PGRF) was significantly correlated to the ankle flexion angle (r= -0.56, p=0.035), while peak knee abduction moment was significantly correlated to the knee flexion angle (r= -0.64, p=0.03). Rearfoot landings may explain the higher ACL injury rate among females. Higher plantar-flexed ankle, hip, and trunk flexion angles were associated with lower peak ground reaction forces, while higher knee flexion angle was associated with lower peak knee abduction moment, and these kinematics implicate reduced risk of non-contact ACL injury.

Atomic scale study of nanocontacts

NASA Astrophysics Data System (ADS)

Buldum, A.; Ciraci, S.; Batra, Inder P.; Fong, C. Y.

1998-03-01

Nanocontact and subsequent pulling off a sharp Ni(111) tip on a Cu(110) surface are investigated by using molecular dynamics method with embedded atom model. As the contact is formed, the sharp tip experiences multiple jump to contact in the attractive force range. The contact interface develops discontinuously mainly due to disorder-order transformations which lead to disappearance of a layer and hence abrupt changes in the normal force variation. Atom exchange occurs in the repulsive range. The connective neck is reduced also discontinuously by pulling off the tip. The novel atomic structure of the neck under the tensile force is analyzed. We also presented a comperative study for the contact by a Si(111) tip on Si(111)-(2x1) surface.