Direct measurements of forces between different charged colloidal particles and their prediction by the theory of Derjaguin, Landau, Verwey, and Overbeek (DLVO)

NASA Astrophysics Data System (ADS)

Ruiz-Cabello, F. Javier Montes; Maroni, Plinio; Borkovec, Michal

2013-06-01

Force measurements between three types of latex particles of diameters down to 1 μm with sulfate and carboxyl surface functionalities were carried out with the multi-particle colloidal probe technique. The experiments were performed in monovalent electrolyte up to concentrations of about 5 mM. The force profiles could be quantified with the theory of Derjaguin, Landau, Verwey, and Overbeek (DLVO) by invoking non-retarded van der Waals forces and the Poisson-Boltzmann description of double layer forces within the constant regulation approximation. The forces measured in the symmetric systems were used to extract particle and surface properties, namely, the Hamaker constant, surface potentials, and regulation parameters. The regulation parameter is found to be independent of solution composition. With these values at hand, the DLVO theory is capable to accurately predict the measured forces in the asymmetric systems down to distances of 2-3 nm without adjustable parameters. This success indicates that DLVO theory is highly reliable to quantify interaction forces in such systems. However, charge regulation effects are found to be important, and they must be considered to obtain correct description of the forces. The use of the classical constant charge or constant potential boundary conditions may lead to erroneous results. To make reliable predictions of the force profiles, the surface potentials must be extracted from direct force measurements too. For highly charged surfaces, the commonly used electrophoresis techniques are found to yield incorrect estimates of this quantity.

Direct measurements of forces between different charged colloidal particles and their prediction by the theory of Derjaguin, Landau, Verwey, and Overbeek (DLVO).

PubMed

Montes Ruiz-Cabello, F Javier; Maroni, Plinio; Borkovec, Michal

2013-06-21

Force measurements between three types of latex particles of diameters down to 1 μm with sulfate and carboxyl surface functionalities were carried out with the multi-particle colloidal probe technique. The experiments were performed in monovalent electrolyte up to concentrations of about 5 mM. The force profiles could be quantified with the theory of Derjaguin, Landau, Verwey, and Overbeek (DLVO) by invoking non-retarded van der Waals forces and the Poisson-Boltzmann description of double layer forces within the constant regulation approximation. The forces measured in the symmetric systems were used to extract particle and surface properties, namely, the Hamaker constant, surface potentials, and regulation parameters. The regulation parameter is found to be independent of solution composition. With these values at hand, the DLVO theory is capable to accurately predict the measured forces in the asymmetric systems down to distances of 2-3 nm without adjustable parameters. This success indicates that DLVO theory is highly reliable to quantify interaction forces in such systems. However, charge regulation effects are found to be important, and they must be considered to obtain correct description of the forces. The use of the classical constant charge or constant potential boundary conditions may lead to erroneous results. To make reliable predictions of the force profiles, the surface potentials must be extracted from direct force measurements too. For highly charged surfaces, the commonly used electrophoresis techniques are found to yield incorrect estimates of this quantity.

Investigation of the heparin-thrombin interaction by dynamic force spectroscopy.

PubMed

Wang, Congzhou; Jin, Yingzi; Desai, Umesh R; Yadavalli, Vamsi K

2015-06-01

The interaction between heparin and thrombin is a vital step in the blood (anti)coagulation process. Unraveling the molecular basis of the interactions is therefore extremely important in understanding the mechanisms of this complex biological process. In this study, we use a combination of an efficient thiolation chemistry of heparin, a self-assembled monolayer-based single molecule platform, and a dynamic force spectroscopy to provide new insights into the heparin-thrombin interaction from an energy viewpoint at the molecular scale. Well-separated single molecules of heparin covalently attached to mixed self-assembled monolayers are demonstrated, whereby interaction forces with thrombin can be measured via atomic force microscopy-based spectroscopy. Further these interactions are studied at different loading rates and salt concentrations to directly obtain kinetic parameters. An increase in the loading rate shows a higher interaction force between the heparin and thrombin, which can be directly linked to the kinetic dissociation rate constant (koff). The stability of the heparin/thrombin complex decreased with increasing NaCl concentration such that the off-rate was found to be driven primarily by non-ionic forces. These results contribute to understanding the role of specific and nonspecific forces that drive heparin-thrombin interactions under applied force or flow conditions. Copyright © 2015 Elsevier B.V. All rights reserved.

Modelling Polar Self Assembly

NASA Astrophysics Data System (ADS)

Olvera de La Cruz, Monica; Sayar, Mehmet; Solis, Francisco J.; Stupp, Samuel I.

2001-03-01

Recent experimental studies in our group have shown that self assembled thin films of noncentrosymmetric supramolecular objects composed of triblock rodcoil molecules exhibit finite polar order. These aggregates have both long range dipolar and short range Ising-like interactions. We study the ground state of a simple model with these competing interactions. We find that the competition between Ising-like and dipolar forces yield a periodic domain structure, which can be controlled by adjusting the force constants and film thickness. When the surface forces are included in the potential, the system exhibits a finite macroscopic polar order.

Efficient Computation of Anharmonic Force Constants via q-space, with Application to Graphene

NASA Astrophysics Data System (ADS)

Kornbluth, Mordechai; Marianetti, Chris

We present a new approach for extracting anharmonic force constants from a sparse sampling of the anharmonic dynamical tensor. We calculate the derivative of the energy with respect to q-space displacements (phonons) and strain, which guarantees the absence of supercell image errors. Central finite differences provide a well-converged quadratic error tail for each derivative, separating the contribution of each anharmonic order. These derivatives populate the anharmonic dynamical tensor in a sparse mesh that bounds the Brillouin Zone, which ensures comprehensive sampling of q-space while exploiting small-cell calculations for efficient, high-throughput computation. This produces a well-converged and precisely-defined dataset, suitable for big-data approaches. We transform this sparsely-sampled anharmonic dynamical tensor to real-space anharmonic force constants that obey full space-group symmetries by construction. Machine-learning techniques identify the range of real-space interactions. We show the entire process executed for graphene, up to and including the fifth-order anharmonic force constants. This method successfully calculates strain-based phonon renormalization in graphene, even under large strains, which solves a major shortcoming of previous potentials.

Molecular Model of a Quantum Dot Beyond the Constant Interaction Approximation

NASA Astrophysics Data System (ADS)

Temirov, Ruslan; Green, Matthew F. B.; Friedrich, Niklas; Leinen, Philipp; Esat, Taner; Chmielniak, Pawel; Sarwar, Sidra; Rawson, Jeff; Kögerler, Paul; Wagner, Christian; Rohlfing, Michael; Tautz, F. Stefan

2018-05-01

We present a physically intuitive model of molecular quantum dots beyond the constant interaction approximation. It accurately describes their charging behavior and allows the extraction of important molecular properties that are otherwise experimentally inaccessible. The model is applied to data recorded with a noncontact atomic force microscope on three different molecules that act as a quantum dot when attached to the microscope tip. The results are in excellent agreement with first-principles simulations.

Out-of-equilibrium relaxation of the thermal Casimir effect in a model polarizable material

NASA Astrophysics Data System (ADS)

Dean, David S.; Démery, Vincent; Parsegian, V. Adrian; Podgornik, Rudolf

2012-03-01

Relaxation of the thermal Casimir or van der Waals force (the high temperature limit of the Casimir force) for a model dielectric medium is investigated. We start with a model of interacting polarization fields with a dynamics that leads to a frequency dependent dielectric constant of the Debye form. In the static limit, the usual zero frequency Matsubara mode component of the Casimir force is recovered. We then consider the out-of-equilibrium relaxation of the van der Waals force to its equilibrium value when two initially uncorrelated dielectric bodies are brought into sudden proximity. For the interaction between dielectric slabs, it is found that the spatial dependence of the out-of-equilibrium force is the same as the equilibrium one, but it has a time dependent amplitude, or Hamaker coefficient, which increases in time to its equilibrium value. The final relaxation of the force to its equilibrium value is exponential in systems with a single or finite number of polarization field relaxation times. However, in systems, such as those described by the Havriliak-Negami dielectric constant with a broad distribution of relaxation times, we observe a much slower power law decay to the equilibrium value.

Adhesion of Particulate Materials to Mesostructured Polypyrrole

NASA Astrophysics Data System (ADS)

Hoss, Darby; Knepper, Robert; Hotchkiss, Peter; Tappan, Alexander; Boudouris, Bryan; Beaudoin, Stephen

Interactions based on van der Waals (vdW) forces will influence the performance and reliability of mesostructured polypyrrole swabs used for the collection and detection of trace particles. The vdW adhesion force between materials is described by the Hamaker constant, and these constants are measured via optical and dielectric properties (i.e., according to Lifshitz theory), inverse gas chromatography (IGC), and contact angle measurements. Here, contact angle measurements were performed on films of several common materials and used to estimate Hamaker constants. This, in turn, will allow for the tuning of the design properties associated with the polypyrrole swabs. A comparison of these results to Hamaker constants estimated using Lifshitz Theory and IGC reveals the fundamental behavior of the materials. The Hamaker constants were then used in a new computational vdW adhesion model. The idealized model describes particle adhesion to an array of mesostrucures. This model elucidates the importance of where the particle makes contact with the mesostructure and the independence of vdW forces generated by each mesostructure. These results will facilitate the rational design of polypyrrole swabs optimized for harvesting microscale particles of trace materials.

Spin-oscillator model for the unzipping of biomolecules by mechanical force.

PubMed

Prados, A; Carpio, A; Bonilla, L L

2012-08-01

A spin-oscillator system models unzipping of biomolecules (such as DNA, RNA, or proteins) subject to an external force. The system comprises a macroscopic degree of freedom, represented by a one-dimensional oscillator, and internal degrees of freedom, represented by Glauber spins with nearest-neighbor interaction and a coupling constant proportional to the oscillator position. At a critical value F(c) of an applied external force F, the oscillator rest position (order parameter) changes abruptly and the system undergoes a first-order phase transition. When the external force is cycled at different rates, the extension given by the oscillator position exhibits a hysteresis cycle at high loading rates, whereas it moves reversibly over the equilibrium force-extension curve at very low loading rates. Under constant force, the logarithm of the residence time at the stable and metastable oscillator rest position is proportional to F-F(c) as in an Arrhenius law.

Casimir force phase transitions in the graphene family

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

Rodriguez-Lopez, Pablo; Kort-Kamp, Wilton J. M.; Dalvit, Diego A. R.

The Casimir force is a universal interaction induced by electromagnetic quantum fluctuations between any types of objects. We found that the expansion of the graphene family by adding silicene, germanene and stanene (2D allotropes of Si, Ge, and Sn), lends itself as a platform to probe Dirac-like physics in honeycomb staggered systems in such a ubiquitous interaction. Here, we discover Casimir force phase transitions between these staggered 2D materials induced by the complex interplay between Dirac physics, spin-orbit coupling and externally applied fields. Particularly, we find that the interaction energy experiences different power law distance decays, magnitudes and dependences onmore » characteristic physical constants. Furthermore, due to the topological properties of these materials, repulsive and quantized Casimir interactions become possible.« less

Casimir force phase transitions in the graphene family

DOE PAGES

Rodriguez-Lopez, Pablo; Kort-Kamp, Wilton J. M.; Dalvit, Diego A. R.; ...

2017-03-15

The Casimir force is a universal interaction induced by electromagnetic quantum fluctuations between any types of objects. We found that the expansion of the graphene family by adding silicene, germanene and stanene (2D allotropes of Si, Ge, and Sn), lends itself as a platform to probe Dirac-like physics in honeycomb staggered systems in such a ubiquitous interaction. Here, we discover Casimir force phase transitions between these staggered 2D materials induced by the complex interplay between Dirac physics, spin-orbit coupling and externally applied fields. Particularly, we find that the interaction energy experiences different power law distance decays, magnitudes and dependences onmore » characteristic physical constants. Furthermore, due to the topological properties of these materials, repulsive and quantized Casimir interactions become possible.« less

Electro-optic deflectors deliver advantages over acousto-optical deflectors in a high resolution, ultra-fast force-clamp optical trap.

PubMed

Woody, Michael S; Capitanio, Marco; Ostap, E Michael; Goldman, Yale E

2018-04-30

We characterized experimental artifacts arising from the non-linear response of acousto-optical deflectors (AODs) in an ultra-fast force-clamp optical trap and have shown that using electro-optical deflectors (EODs) instead eliminates these artifacts. We give an example of the effects of these artifacts in our ultra-fast force clamp studies of the interaction of myosin with actin filaments. The experimental setup, based on the concept of Capitanio et al. [Nat. Methods 9, 1013-1019 (2012)] utilizes a bead-actin-bead dumbbell held in two force-clamped optical traps which apply a load to the dumbbell to move it at a constant velocity. When myosin binds to actin, the filament motion stops quickly as the total force from the optical traps is transferred to the actomyosin attachment. We found that in our setup, AODs were unsuitable for beam steering due to non-linear variations in beam intensity and deflection angle as a function of driving frequency, likely caused by low-amplitude standing acoustic waves in the deflectors. These aberrations caused instability in the force feedback loops leading to artifactual jumps in the trap position. We demonstrate that beam steering with EODs improves the performance of our instrument. Combining the superior beam-steering capability of the EODs, force acquisition via back-focal-plane interferometry, and dual high-speed FPGA-based feedback loops, we apply precise and constant loads to study the dynamics of interactions between actin and myosin. The same concept applies to studies of other biomolecular interactions.

Characterization of the interaction between AFM tips and surface nanobubbles.

PubMed

Walczyk, Wiktoria; Schönherr, Holger

2014-06-24

While the presence of gaseous enclosures observed at various solid-water interfaces, the so-called "surface nanobubles", has been confirmed by many groups in recent years, their formation, properties, and stability have not been convincingly and exhaustively explained. Here we report on an atomic force microscopy (AFM) study of argon nanobubbles on highly oriented pyrolitic graphite (HOPG) in water to elucidate the properties of nanobubble surfaces and the mechanism of AFM tip-nanobubble interaction. In particular, the deformation of the nanobubble-water interface by the AFM tip and the question whether the AFM tip penetrates the nanobubble during scanning were addressed by this combined intermittent contact (tapping) mode and force volume AFM study. We found that the stiffness of nanobubbles was smaller than the cantilever spring constant and comparable with the surface tension of water. The interaction with the AFM tip resulted in severe quasi-linear deformation of the bubbles; however, in the case of tip-bubble attraction, the interface deformed toward the tip. We tested two models of tip-bubble interaction, namely, the capillary force and the dynamic interaction model, and found, depending on the tip properties, good agreement with experimental data. The results showed that the tip-bubble interaction strength and the magnitude of the bubble deformation depend strongly on tip and bubble geometry and on tip and substrate material, and are very sensitive to the presence of contaminations that alter the interfacial tension. In particular, nanobubbles interacted differently with hydrophilic and hydrophobic AFM tips, which resulted in qualitatively and quantitatively different force curves measured on the bubbles in the experiments. To minimize bubble deformation and obtain reliable AFM results, nanobubbles must be measured with a sharp hydrophilic tip and with a cantilever having a very low spring constant in a contamination-free system.

Steady-state force-velocity relation in the ATP-dependent sliding movement of myosin-coated beads on actin cables in vitro studied with a centrifuge microscope.

PubMed Central

Oiwa, K; Chaen, S; Kamitsubo, E; Shimmen, T; Sugi, H

1990-01-01

To eliminate the gap between the biochemistry of actomyosin in solution and the physiology of contracting muscle, we developed an in vitro force-movement assay system in which the steady-state force-velocity relation in the actin-myosin interaction can be studied. The assay system consists of the internodal cells of an alga, Nitellopsis obtusa, containing well-organized actin filament arrays (actin cables); tosyl-activated polystyrene beads (diameter, 2.8 microns; specific gravity, 1.3) coated with skeletal muscle myosin; and a centrifuge microscope equipped with a stroboscopic light source and a video system. The internodal cell preparation was mounted on the rotor of the centrifuge microscope, so that centrifugal forces were applied to the myosin-coated beads moving along the actin cables in the presence of ATP. Under constant centrifugal forces directed opposite to the bead movement ("positive" loads), the beads continued to move with constant velocities, which decreased with increasing centrifugal forces. The steady-state force-velocity curve thus obtained was analogous to the double-hyperbolic force-velocity curve of single muscle fibers. The unloaded velocity of bead movement was 1.6-3.6 microns/s (20-23 degrees C), while the maximum "isometric" force generated by the myosin molecules on the bead was 1.9-39 pN. If, on the other hand, the beads were subjected to constant centrifugal forces in the direction of bead movement ("negative" loads), the bead also moved with constant velocities. Unexpectedly, the velocity of bead movement did not increase with increasing negative loads but first decreased by 20-60% and then increased towards the initial unloaded velocity until the beads were eventually detached from the actin cables. Images PMID:2236007

Steady-state force-velocity relation in the ATP-dependent sliding movement of myosin-coated beads on actin cables in vitro studied with a centrifuge microscope.

PubMed

Oiwa, K; Chaen, S; Kamitsubo, E; Shimmen, T; Sugi, H

1990-10-01

To eliminate the gap between the biochemistry of actomyosin in solution and the physiology of contracting muscle, we developed an in vitro force-movement assay system in which the steady-state force-velocity relation in the actin-myosin interaction can be studied. The assay system consists of the internodal cells of an alga, Nitellopsis obtusa, containing well-organized actin filament arrays (actin cables); tosyl-activated polystyrene beads (diameter, 2.8 microns; specific gravity, 1.3) coated with skeletal muscle myosin; and a centrifuge microscope equipped with a stroboscopic light source and a video system. The internodal cell preparation was mounted on the rotor of the centrifuge microscope, so that centrifugal forces were applied to the myosin-coated beads moving along the actin cables in the presence of ATP. Under constant centrifugal forces directed opposite to the bead movement ("positive" loads), the beads continued to move with constant velocities, which decreased with increasing centrifugal forces. The steady-state force-velocity curve thus obtained was analogous to the double-hyperbolic force-velocity curve of single muscle fibers. The unloaded velocity of bead movement was 1.6-3.6 microns/s (20-23 degrees C), while the maximum "isometric" force generated by the myosin molecules on the bead was 1.9-39 pN. If, on the other hand, the beads were subjected to constant centrifugal forces in the direction of bead movement ("negative" loads), the bead also moved with constant velocities. Unexpectedly, the velocity of bead movement did not increase with increasing negative loads but first decreased by 20-60% and then increased towards the initial unloaded velocity until the beads were eventually detached from the actin cables.

Characterization of the binding of metoprolol tartrate and guaifenesin drugs to human serum albumin and human hemoglobin proteins by fluorescence and circular dichroism spectroscopy.

PubMed

Duman, Osman; Tunç, Sibel; Kancı Bozoğlan, Bahar

2013-07-01

The interactions of metoprolol tartrate (MPT) and guaifenesin (GF) drugs with human serum albumin (HSA) and human hemoglobin (HMG) proteins at pH 7.4 were studied by fluorescence and circular dichroism (CD) spectroscopy. Drugs quenched the fluorescence spectra of HSA and HMG proteins through a static quenching mechanism. For each protein-drug system, the values of Stern-Volmer quenching constant, bimolecular quenching constant, binding constant and number of binding site on the protein molecules were determined at 288.15, 298.15, 310.15 and 318.15 K. It was found that the binding constants of HSA-MPT and HSA-GF systems were smaller than those of HMG-MPT and HMG-GF systems. For both drugs, the affinity of HMG was much higher than that of HSA. An increase in temperature caused a negative effect on the binding reactions. The number of binding site on blood proteins for MPT and GF drugs was approximately one. Thermodynamic parameters showed that MPT interacted with HSA through electrostatic attraction forces. However, hydrogen bonds and van der Waals forces were the main interaction forces in the formation of HSA-GF, HMG-MPT and HMG-GF complexes. The binding processes between protein and drug molecules were exothermic and spontaneous owing to negative ∆H and ∆G values, respectively. The values of binding distance between protein and drug molecules were calculated from Förster resonance energy transfer theory. It was found from CD analysis that the bindings of MPT and GF drugs to HSA and HMG proteins altered the secondary structure of HSA and HMG proteins.

Size-dependent Hamaker constants for silver and gold nanoparticles

NASA Astrophysics Data System (ADS)

Pinchuk, Pavlo; Jiang, Ke

2015-08-01

Hamaker-Lifshitz constants are material specific constants that are used to calculate van der Waals interaction forces between small particles in solution. Typically, these constants are size-independent and material specific. According to the Lifshitz theory, the Hamaker-Lifshitz constants can be calculated by taking integrals that include the dielectric permittivity, as a function of frequency, of the interacting particles and the medium around particles. The dielectric permittivity of interacting metal nanoparticles can be calculated using the Drude model, which is based on the assumption of motion of free conducting electrons. For bulk metals, the Drude model does not predict any sizedependence of the dielectric permittivity. However, the conducting electrons in small noble metal nanoparticles (R ~ 10nm) exhibit surface scattering, which changes the complex permittivity function. In this work, we show theoretically that scattering of the free conducting electrons inside silver and gold nanoparticles with the size of 1 - 50 nm leads to size-dependent dielectric permittivity and Hamaker-Lifshitz constants. We calculate numerically the Hamaker-Lifshitz constants for silver and gold nanoparticles with different diameters. The results of the study might be of interests for understanding colloidal stability of metal nanoparticles.

Automated force controller for amplitude modulation atomic force microscopy

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

Miyagi, Atsushi, E-mail: atsushi.miyagi@inserm.fr, E-mail: simon.scheuring@inserm.fr; Scheuring, Simon, E-mail: atsushi.miyagi@inserm.fr, E-mail: simon.scheuring@inserm.fr

Atomic Force Microscopy (AFM) is widely used in physics, chemistry, and biology to analyze the topography of a sample at nanometer resolution. Controlling precisely the force applied by the AFM tip to the sample is a prerequisite for faithful and reproducible imaging. In amplitude modulation (oscillating) mode AFM, the applied force depends on the free and the setpoint amplitudes of the cantilever oscillation. Therefore, for keeping the applied force constant, not only the setpoint amplitude but also the free amplitude must be kept constant. While the AFM user defines the setpoint amplitude, the free amplitude is typically subject to uncontrollablemore » drift, and hence, unfortunately, the real applied force is permanently drifting during an experiment. This is particularly harmful in biological sciences where increased force destroys the soft biological matter. Here, we have developed a strategy and an electronic circuit that analyzes permanently the free amplitude of oscillation and readjusts the excitation to maintain the free amplitude constant. As a consequence, the real applied force is permanently and automatically controlled with picoNewton precision. With this circuit associated to a high-speed AFM, we illustrate the power of the development through imaging over long-duration and at various forces. The development is applicable for all AFMs and will widen the applicability of AFM to a larger range of samples and to a larger range of (non-specialist) users. Furthermore, from controlled force imaging experiments, the interaction strength between biomolecules can be analyzed.« less

Is the Conformational Ensemble of Alzheimer’s Aβ10-40 Peptide Force Field Dependent?

PubMed Central

Siwy, Christopher M.

2017-01-01

By applying REMD simulations we have performed comparative analysis of the conformational ensembles of amino-truncated Aβ10-40 peptide produced with five force fields, which combine four protein parameterizations (CHARMM36, CHARMM22*, CHARMM22/cmap, and OPLS-AA) and two water models (standard and modified TIP3P). Aβ10-40 conformations were analyzed by computing secondary structure, backbone fluctuations, tertiary interactions, and radius of gyration. We have also calculated Aβ10-40 3JHNHα-coupling and RDC constants and compared them with their experimental counterparts obtained for the full-length Aβ1-40 peptide. Our study led us to several conclusions. First, all force fields predict that Aβ adopts unfolded structure dominated by turn and random coil conformations. Second, specific TIP3P water model does not dramatically affect secondary or tertiary Aβ10-40 structure, albeit standard TIP3P model favors slightly more compact states. Third, although the secondary structures observed in CHARMM36 and CHARMM22/cmap simulations are qualitatively similar, their tertiary interactions show little consistency. Fourth, two force fields, OPLS-AA and CHARMM22* have unique features setting them apart from CHARMM36 or CHARMM22/cmap. OPLS-AA reveals moderate β-structure propensity coupled with extensive, but weak long-range tertiary interactions leading to Aβ collapsed conformations. CHARMM22* exhibits moderate helix propensity and generates multiple exceptionally stable long- and short-range interactions. Our investigation suggests that among all force fields CHARMM22* differs the most from CHARMM36. Fifth, the analysis of 3JHNHα-coupling and RDC constants based on CHARMM36 force field with standard TIP3P model led us to an unexpected finding that in silico Aβ10-40 and experimental Aβ1-40 constants are generally in better agreement than these quantities computed and measured for identical peptides, such as Aβ1-40 or Aβ1-42. This observation suggests that the differences in the conformational ensembles of Aβ10-40 and Aβ1-40 are small and the former can be used as proxy of the full-length peptide. Based on this argument, we concluded that CHARMM36 force field with standard TIP3P model produces the most accurate representation of Aβ10-40 conformational ensemble. PMID:28085875

Macroscopic model of scanning force microscope

DOEpatents

Guerra-Vela, Claudio; Zypman, Fredy R.

2004-10-05

A macroscopic version of the Scanning Force Microscope is described. It consists of a cantilever under the influence of external forces, which mimic the tip-sample interactions. The use of this piece of equipment is threefold. First, it serves as direct way to understand the parts and functions of the Scanning Force Microscope, and thus it is effectively used as an instructional tool. Second, due to its large size, it allows for simple measurements of applied forces and parameters that define the state of motion of the system. This information, in turn, serves to compare the interaction forces with the reconstructed ones, which cannot be done directly with the standard microscopic set up. Third, it provides a kinematics method to non-destructively measure elastic constants of materials, such as Young's and shear modules, with special application for brittle materials.

Probing the stereoselective interaction of ofloxacin enantiomers with corresponding monoclonal antibodies by multiple spectrometry

NASA Astrophysics Data System (ADS)

Mu, Hongtao; Xu, Zhenlin; Liu, Yingju; Sun, Yuanming; Wang, Baoling; Sun, Xiulan; Wang, Zhanhui; Eremin, Sergei; Zherdev, Anatoly V.; Dzantiev, Boris B.; Lei, Hongtao

2018-04-01

Although stereoselective antibody has immense potential in chiral compounds detection and separation, the interaction traits between stereoselective antibody and the corresponding antigenic enantiomers are not yet fully exploited. In this study, the stereospecific interactions between ofloxacin isomers and corresponding monoclonal antibodies (McAb-WR1 and McAb-MS1) were investigated using time-resolved fluorescence, steady-state fluorescence, and circular dichroism (CD) spectroscopic methods. The chiral recognition discrepancies of antibodies with ofloxacin isomers were reflected through binding constant, number of binding sites, driving forces and conformational changes. The major interacting forces of McAb-WR1 and McAb-MS1 chiral interaction systems were hydrophobic force and van der Waals forces joined up with hydrogen bonds, respectively. Synchronous fluorescence spectra and CD spectra results showed that the disturbing of tyrosine and tryptophan micro-environments were so slightly that no obvious secondary structure changes were found during the chiral hapten binding. Clarification of stereospecific interaction of antibody will facilitate the application of immunoassay to analyze chiral contaminants in food and other areas.

Determining the elastic properties of aptamer-ricin single molecule multiple pathway interactions

NASA Astrophysics Data System (ADS)

Wang, Bin; Park, Bosoon; Kwon, Yongkuk; Xu, Bingqian

2014-05-01

We report on the elastic properties of ricin and anti-ricin aptamer interactions, which showed three stable binding conformations, each of which has its special elastic properties. These different unbinding pathways were investigated by the dynamic force spectroscopy. A series-spring model combining the worm-like-chain model and Hook's law was used to estimate the apparent spring constants of the aptamer and linker molecule polyethylene glycol. The aptamer in its three different unbinding pathways showed different apparent spring constants. The two reaction barriers in the unbinding pathways also influence the apparent spring constant of the aptamer. This special elastic behavior of aptamer was used to distinguish its three unbinding pathways under different loading rates. This method also offered a way to distinguish and discard the non-specific interactions in single molecule experiments.

Study of the charge dependence of the pion–nucleon coupling constant on the basis of data on low-energy nucleon–nucleon interactions

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

Babenko, V. A.; Petrov, N. M., E-mail: pet2@ukr.net

2016-01-15

The relation between quantities that characterize the pion–nucleon and nucleon–nucleon interactions is studied with allowance for the fact that, at low energies, nuclear forces in nucleon–nucleon systems are mediated predominantly by one-pion exchange. On the basis of the values currently recommended for the low-energy parameters of the proton–proton interaction, the charged pion–nucleon coupling constant is evaluated at g{sub π}{sup 2}±/4π = 14.55(13). This value is in perfect agreement with the experimental value of g{sub π}{sup 2}±/4π = 14.52(26) found by the Uppsala Neutron Research Group. At the same time, the value obtained for the charged pion–nucleon coupling constant differs sizablymore » from the value of the pion–nucleon coupling constant for neutral pions, which is g{sub π}{sup 2} 0/4π = 13.55(13). This is indicative of a substantial charge dependence of the coupling constant.« less

High ionic strength depresses muscle contractility by decreasing both force per cross-bridge and the number of strongly attached cross-bridges.

PubMed

Wang, Li; Bahadir, Anzel; Kawai, Masataka

2015-06-01

An increase in ionic strength (IS) lowers Ca(2+) activated tension in muscle fibres, however, its molecular mechanism is not well understood. In this study, we used single rabbit psoas fibres to perform sinusoidal analyses. During Ca(2+) activation, the effects of ligands (ATP, Pi, and ADP) at IS ranging 150-300 mM were studied on three rate constants to characterize elementary steps of the cross-bridge cycle. The IS effects were studied because a change in IS modifies the inter- and intra-molecular interactions, hence they may shed light on the molecular mechanisms of force generation. Both the ATP binding affinity (K1) and the ADP binding affinity (K 0) increased to 2-3x, and the Pi binding affinity (K5) decreased to 1/2, when IS was raised from 150 to 300 mM. The effect on ATP/ADP can be explained by stereospecific and hydrophobic interaction, and the effect on Pi can be explained by the electrostatic interaction with myosin. The increase in IS increased cross-bridge detachment steps (k2 and k-4), indicating that electrostatic repulsion promotes these steps. However, IS did not affect attachment steps (k-2 and k4). Consequently, the equilibrium constant of the detachment step (K2) increased by ~100%, and the force generation step (K4) decreased by ~30%. These effects together diminished the number of force-generating cross-bridges by 11%. Force/cross-bridge (T56) decreased by 26%, which correlates well with a decrease in the Debye length that limits the ionic atmosphere where ionic interactions take place. We conclude that the major effect of IS is a decrease in force/cross-bridge, but a decrease in the number of force generating cross-bridge also takes place. The stiffness during rigor induction did not change with IS, demonstrating that in-series compliance is not much affected by IS.

High Ionic Strength Depresses Muscle Contractility by Decreasing both Force per Cross-bridge and the Number of Strongly Attached Cross-bridges

PubMed Central

Wang, Li; Bahadir, Anzel; Kawai, Masataka

2015-01-01

An increase in ionic strength (IS) lowers Ca2+ activated tension in muscle fibres, however, its molecular mechanism is not well understood. In this study, we used single rabbit psoas fibres to perform sinusoidal analyses. During Ca2+ activation, the effects of ligands (ATP, Pi, and ADP) at IS ranging 150 mM – 300 mM were studied on three rate constants to characterize elementary steps of the cross-bridge cycle. The IS effects were studied because a change in IS modifies the inter- and intra-molecular interactions, hence they may shed light on the molecular mechanisms of force generation. Both the ATP binding affinity (K1) and the ADP binding affinity (K0) increased to 2-3x, and the Pi binding affinity (K5) decreased to 1/2, when IS was raised from 150 mM to 300 mM. The effect on ATP/ADP can be explained by stereospecific and hydrophobic interaction, and the effect on Pi can be explained by the electrostatic interaction with myosin. The increase in IS increased cross-bridge detachment steps (k2 and k−4), indicating that electrostatic repulsion promotes these steps. However, IS did not affect attachment steps (k−2 and k4). Consequently, the equilibrium constant of the detachment step (K2) increased by ~100%, and the force generation step (K4) decreased by ~30%. These effects together diminished the number of force-generating cross-bridges by 11%. Force/cross-bridge (T56) decreased by 26%, which correlates well with a decrease in the Debye length that limits the ionic atmosphere where ionic interactions take place. We conclude that the major effect of IS is a decrease in force/cross-bridge, but a decrease in the number of force generating cross-bridge also takes place. The stiffness during rigor induction did not change with IS, demonstrating that in-series compliance is not much affected by IS. PMID:25836331

A modified Poisson-Boltzmann equation applied to protein adsorption.

PubMed

Gama, Marlon de Souza; Santos, Mirella Simões; Lima, Eduardo Rocha de Almeida; Tavares, Frederico Wanderley; Barreto, Amaro Gomes Barreto

2018-01-05

Ion-exchange chromatography has been widely used as a standard process in purification and analysis of protein, based on the electrostatic interaction between the protein and the stationary phase. Through the years, several approaches are used to improve the thermodynamic description of colloidal particle-surface interaction systems, however there are still a lot of gaps specifically when describing the behavior of protein adsorption. Here, we present an improved methodology for predicting the adsorption equilibrium constant by solving the modified Poisson-Boltzmann (PB) equation in bispherical coordinates. By including dispersion interactions between ions and protein, and between ions and surface, the modified PB equation used can describe the Hofmeister effects. We solve the modified Poisson-Boltzmann equation to calculate the protein-surface potential of mean force, treated as spherical colloid-plate system, as a function of process variables. From the potential of mean force, the Henry constants of adsorption, for different proteins and surfaces, are calculated as a function of pH, salt concentration, salt type, and temperature. The obtained Henry constants are compared with experimental data for several isotherms showing excellent agreement. We have also performed a sensitivity analysis to verify the behavior of different kind of salts and the Hofmeister effects. Copyright © 2017 Elsevier B.V. All rights reserved.

System analysis of force feedback microscopy

NASA Astrophysics Data System (ADS)

Rodrigues, Mario S.; Costa, Luca; Chevrier, Joël; Comin, Fabio

2014-02-01

It was shown recently that the Force Feedback Microscope (FFM) can avoid the jump-to-contact in Atomic force Microscopy even when the cantilevers used are very soft, thus increasing force resolution. In this letter, we explore theoretical aspects of the associated real time control of the tip position. We take into account lever parameters such as the lever characteristics in its environment, spring constant, mass, dissipation coefficient, and the operating conditions such as controller gains and interaction force. We show how the controller parameters are determined so that the FFM functions at its best and estimate the bandwidth of the system under these conditions.

Effect of the size of charged spherical macroparticles on their electrostatic interaction in an equilibrium plasma

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

Filippov, A. V., E-mail: fav@triniti.ru; Derbenev, I. N.

The effect of the size of two charged spherical macroparticles on their electrostatic interaction in an equilibrium plasma is analyzed within the linearized Poisson–Botzmann model. It is established that, under the interaction of two charged dielectric macroparticles in an equilibrium plasma, the forces acting on each particle turn out to be generally unequal. The forces become equal only in the case of conducting macroparticles or in the case of dielectric macroparticles of the same size and charge. They also turn out to be equal when the surface potentials of the macroparticles remain constant under the variation of interparticle distances. Formulasmore » are proposed that allow one to calculate the interaction force with a high degree of accuracy under the condition that the radii of macroparticles are much less than the screening length, which is usually satisfied in experiments with dusty plasmas.« less

Measurements of dispersion forces between colloidal latex particles with the atomic force microscope and comparison with Lifshitz theory

NASA Astrophysics Data System (ADS)

Elzbieciak-Wodka, Magdalena; Popescu, Mihail N.; Ruiz-Cabello, F. Javier Montes; Trefalt, Gregor; Maroni, Plinio; Borkovec, Michal

2014-03-01

Interaction forces between carboxylate colloidal latex particles of about 2 μm in diameter immersed in aqueous solutions of monovalent salts were measured with the colloidal probe technique, which is based on the atomic force microscope. We have systematically varied the ionic strength, the type of salt, and also the surface charge densities of the particles through changes in the solution pH. Based on these measurements, we have accurately measured the dispersion forces acting between the particles and estimated the apparent Hamaker constant to be (2.0 ± 0.5) × 10-21 J at a separation distance of about 10 nm. This value is basically independent of the salt concentration and the type of salt. Good agreement with Lifshitz theory is found when roughness effects are taken into account. The combination of retardation and roughness effects reduces the value of the apparent Hamaker constant and its ionic strength dependence with respect to the case of ideally smooth surfaces.

Measurements of dispersion forces between colloidal latex particles with the atomic force microscope and comparison with Lifshitz theory.

PubMed

Elzbieciak-Wodka, Magdalena; Popescu, Mihail N; Montes Ruiz-Cabello, F Javier; Trefalt, Gregor; Maroni, Plinio; Borkovec, Michal

2014-03-14

Interaction forces between carboxylate colloidal latex particles of about 2 μm in diameter immersed in aqueous solutions of monovalent salts were measured with the colloidal probe technique, which is based on the atomic force microscope. We have systematically varied the ionic strength, the type of salt, and also the surface charge densities of the particles through changes in the solution pH. Based on these measurements, we have accurately measured the dispersion forces acting between the particles and estimated the apparent Hamaker constant to be (2.0 ± 0.5) × 10(-21) J at a separation distance of about 10 nm. This value is basically independent of the salt concentration and the type of salt. Good agreement with Lifshitz theory is found when roughness effects are taken into account. The combination of retardation and roughness effects reduces the value of the apparent Hamaker constant and its ionic strength dependence with respect to the case of ideally smooth surfaces.

The Coulomb based magneto-electric coupling in multiferroic tunnel junctions and granular multiferroics

NASA Astrophysics Data System (ADS)

Udalov, O. G.; Beloborodov, I. S.

2018-05-01

We study magneto-electric effect in two systems: i) multiferroic tunnel junction (MFTJ) - magnetic tunnel junction with ferroelectric barrier and ii) granular multiferroic (GMF) in which ferromagnetic (FM) metallic grains embedded into ferroelectric matrix. We show that the Coulomb interaction influences the magnetic state of the system in several ways: i) through the spin-dependent part of the Coulomb interaction; ii) due to the Coulomb blockade effect suppressing electron hopping and therefore reducing magnetic coupling; and iii) through image forces and polarization screening that modify the barrier for electrons in MFTJ and GMF. We show that in the absence of spin-orbit or strain-mediated coupling magneto-electric effect appears in GMF and MFTJ. The Coulomb interaction depends on the dielectric properties of the system. For GMF it depends on the dielectric constant of FE matrix and for MFTJ on the dielectric constant of the FE barrier. Applying external electric field one can tune the dielectric constant and the Coulomb interaction. Thus, one can control magnetic state with electric field.

Rotational spectrum of the nitrogen trifluoride-chlorine monofluoride complex and the inductive effect of groups R=CH 3, H, F on R 3N/ClF interactions

NASA Astrophysics Data System (ADS)

Waclawik, E. R.; Legon, A. C.; Holloway, J. H.

1998-10-01

Rotational constants B0, centrifugal distortion constants DJ and DJK, and nuclear quadrupole coupling constants χ aa( 14N) and χaa(Cl) were determined by pulsed-nozzle, Fourier transform microwave spectroscopy for the isotopomers F314N⋯ 35ClF and F314N⋯ 37ClF of a complex formed by nitrogen trifluoride and chlorine monofluoride. The distance r(N⋯Cl) and the intermolecular stretching force constant kσ for this symmetric-top species are compared with those of several axially symmetric complexes B⋯ClF in which a nitrogen atom of the base B interacts with ClF. In particular, it is shown that r(N⋯Cl) decreases along the series R 3N⋯ClF, where R=F, H or CH 3, while kσ increases dramatically.

Size- and temperature-dependent Hamaker constants for heterogeneous systems of interacting nanoparticles

NASA Astrophysics Data System (ADS)

Pinchuk, P.; Pinchuk, A. O.

2016-09-01

Hamaker-Lifshitz constants are used to calculate van der Waals interaction forces between small particles in solution. Typically, these constants are size-independent and material specific. According to the Lifshitz theory, the Hamaker-Lifshitz constants can be calculated by taking integrals that include the dielectric permittivity, as a function of frequency, of the interacting particles and the medium around particles. The dielectric permittivity of interacting metal nanoparticles can be calculated using the free-electron Drude model for metals. For bulk metals, the Drude model does is size independent. However, the conducting electrons in small metal nanoparticles exhibit surface scattering, which changes the complex dielectric permittivity function. Additionally, the Drude model can be modified to include temperature dependence. That is, an increase in temperature leads to thermal volume expansion and increased phonon population, which affect the scattering rate of the electrons and the plasma frequency. Both of these terms contribute significantly to the Drude model for the dielectric permittivity of the particles. In this work, we show theoretically that scattering of the free conducting electrons inside noble metal nanoparticles with the size of 1 - 50 nm leads to size-dependent dielectric permittivity and Hamaker-Lifshitz constants. In addition, we calculate numerically the Hamaker-Lifshitz constants for a variety of temperatures. The results of the study might be of interest for understanding colloidal stability of metal nanoparticles.

Study on the interaction mechanism between aromatic amino acids and quercetin

NASA Astrophysics Data System (ADS)

Gou, Xingxing; Pu, Xiaohua; Li, Zongxiao

2017-11-01

In this paper, we selected quercetin and aromatic amino acids (tryptophan, tyrosine, phenylalanine) as the research objects to investigate the change rules in the reaction process. The thermodynamic functions (Ka, Δ G, and Δ S) of the interactions between quercetin and aromatic amino acids (tryptophan, tyrosine, phenylalanine) were measured by isothermal titration calorimetry. The values of binding constant (Ka) reached maximum at 25°C; the entropies and Gibbs free energies were both negative at different temperatures. The kinetic parameters of quercetin and amino acids in the interaction process was determined by microcalorimetry. The results inferred that the driving force of the reaction was hydrogen bond or van der Waals force.

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.

Bond rupture between colloidal particles with a depletion interaction

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

Whitaker, Kathryn A.; Furst, Eric M., E-mail: furst@udel.edu

The force required to break the bonds of a depletion gel is measured by dynamically loading pairs of colloidal particles suspended in a solution of a nonadsorbing polymer. Sterically stabilized poly(methyl methacrylate) colloids that are 2.7 μm diameter are brought into contact in a solvent mixture of cyclohexane-cyclohexyl bromide and polystyrene polymer depletant. The particle pairs are subject to a tensile load at a constant loading rate over many approach-retraction cycles. The stochastic nature of the thermal rupture events results in a distribution of bond rupture forces with an average magnitude and variance that increases with increasing depletant concentration. The measuredmore » force distribution is described by the flux of particle pairs sampling the energy barrier of the bond interaction potential based on the Asakura–Oosawa depletion model. A transition state model demonstrates the significance of lubrication hydrodynamic interactions and the effect of the applied loading rate on the rupture force of bonds in a depletion gel.« less

Generalized rules for the optimization of elastic network models

NASA Astrophysics Data System (ADS)

Lezon, Timothy; Eyal, Eran; Bahar, Ivet

2009-03-01

Elastic network models (ENMs) are widely employed for approximating the coarse-grained equilibrium dynamics of proteins using only a few parameters. An area of current focus is improving the predictive accuracy of ENMs by fine-tuning their force constants to fit specific systems. Here we introduce a set of general rules for assigning ENM force constants to residue pairs. Using a novel method, we construct ENMs that optimally reproduce experimental residue covariances from NMR models of 68 proteins. We analyze the optimal interactions in terms of amino acid types, pair distances and local protein structures to identify key factors in determining the effective spring constants. When applied to several unrelated globular proteins, our method shows an improved correlation with experiment over a standard ENM. We discuss the physical interpretation of our findings as well as its implications in the fields of protein folding and dynamics.

Properties of water along the liquid-vapor coexistence curve via molecular dynamics simulations using the polarizable TIP4P-QDP-LJ water model

PubMed Central

Bauer, Brad A.; Patel, Sandeep

2009-01-01

We present an extension of the TIP4P-QDP model, TIP4P-QDP-LJ, that is designed to couple changes in repulsive and dispersive nonbond interactions to changes in polarizability. Polarizability is intimately related to the dispersion component of classical force field models of interactions, and we explore the effect of incorporating this connection explicitly on properties along the liquid-vapor coexistence curve of pure water. Parametrized to reproduce condensed-phase liquid water properties at 298 K, the TIP4P-QDP-LJ model predicts density, enthalpy of vaporization, self-diffusion constant, and the dielectric constant at ambient conditions to about the same accuracy as TIP4P-QDP but shows remarkable improvement in reproducing the liquid-vapor coexistence curve. TIP4P-QDP-LJ predicts critical constants of Tc=623 K, ρc=0.351 g∕cm3, and Pc=250.9 atm, which are in good agreement with experimental values of Tc=647.1 K, ρc=0.322 g∕cm3, and Pc=218 atm, respectively. Applying a scaling factor correction (obtained by fitting the experimental vapor-liquid equilibrium data to the law of rectilinear diameters using a three-term Wegner expansion) the model predicts critical constants (Tc=631 K and ρc=0.308 g∕cm3). Dependence of enthalpy of vaporization, self-diffusion constant, surface tension, and dielectric constant on temperature are shown to reproduce experimental trends. We also explore the interfacial potential drop across the liquid-vapor interface for the temperatures studied. The interfacial potential demonstrates little temperature dependence at lower temperatures (300–450 K) and significantly enhanced (exponential) dependence at elevated temperatures. Terms arising from the decomposition of the interfacial potential into dipole and quadrupole contributions are shown to monotonically approach zero as the temperature approaches the critical temperature. Results of this study suggest that self-consistently treating the coupling of phase-dependent polarizability with dispersion interactions in classical water force fields may be an important effect for the extension of polarizable water force fields to reproduce properties along the liquid-vapor coexistence envelope as well as near critical conditions. More importantly, the present study demonstrates the rather remarkable transferability of a water model parametrized to a single state point to other thermodynamic states. Further studies are recommended. PMID:19725623

Properties of water along the liquid-vapor coexistence curve via molecular dynamics simulations using the polarizable TIP4P-QDP-LJ water model.

PubMed

Bauer, Brad A; Patel, Sandeep

2009-08-28

We present an extension of the TIP4P-QDP model, TIP4P-QDP-LJ, that is designed to couple changes in repulsive and dispersive nonbond interactions to changes in polarizability. Polarizability is intimately related to the dispersion component of classical force field models of interactions, and we explore the effect of incorporating this connection explicitly on properties along the liquid-vapor coexistence curve of pure water. Parametrized to reproduce condensed-phase liquid water properties at 298 K, the TIP4P-QDP-LJ model predicts density, enthalpy of vaporization, self-diffusion constant, and the dielectric constant at ambient conditions to about the same accuracy as TIP4P-QDP but shows remarkable improvement in reproducing the liquid-vapor coexistence curve. TIP4P-QDP-LJ predicts critical constants of T(c)=623 K, rho(c)=0.351 g/cm(3), and P(c)=250.9 atm, which are in good agreement with experimental values of T(c)=647.1 K, rho(c)=0.322 g/cm(3), and P(c)=218 atm, respectively. Applying a scaling factor correction (obtained by fitting the experimental vapor-liquid equilibrium data to the law of rectilinear diameters using a three-term Wegner expansion) the model predicts critical constants (T(c)=631 K and rho(c)=0.308 g/cm(3)). Dependence of enthalpy of vaporization, self-diffusion constant, surface tension, and dielectric constant on temperature are shown to reproduce experimental trends. We also explore the interfacial potential drop across the liquid-vapor interface for the temperatures studied. The interfacial potential demonstrates little temperature dependence at lower temperatures (300-450 K) and significantly enhanced (exponential) dependence at elevated temperatures. Terms arising from the decomposition of the interfacial potential into dipole and quadrupole contributions are shown to monotonically approach zero as the temperature approaches the critical temperature. Results of this study suggest that self-consistently treating the coupling of phase-dependent polarizability with dispersion interactions in classical water force fields may be an important effect for the extension of polarizable water force fields to reproduce properties along the liquid-vapor coexistence envelope as well as near critical conditions. More importantly, the present study demonstrates the rather remarkable transferability of a water model parametrized to a single state point to other thermodynamic states. Further studies are recommended.

Identification of Object Dynamics Using Hand Worn Motion and Force Sensors

PubMed Central

Kortier, Henk G.; Schepers, H. Martin; Veltink, Peter H.

2016-01-01

Emerging microelectromechanical system (MEMS)-based sensors become much more applicable for on-body measurement purposes lately. Especially, the development of a finger tip-sized tri-axial force sensor gives the opportunity to measure interaction forces between the human hand and environmental objects. We have developed a new prototype device that allows simultaneous 3D force and movement measurements at the finger and thumb tips. The combination of interaction forces and movements makes it possible to identify the dynamical characteristics of the object being handled by the hand. With this device attached to the hand, a subject manipulated mass and spring objects under varying conditions. We were able to identify and estimate the weight of two physical mass objects (0.44 kg: 29.3%±18.9% and 0.28 kg: 19.7%±10.6%) and the spring constant of a physical spring object (16.3%±12.6%). The system is a first attempt to quantify the interactions of the hand with the environment and has many potential applications in rehabilitation, ergonomics and sports. PMID:27898040

Characterization of the Interaction between Gallic Acid and Lysozyme by Molecular Dynamics Simulation and Optical Spectroscopy

PubMed Central

Zhan, Minzhong; Guo, Ming; Jiang, Yanke; Wang, Xiaomeng

2015-01-01

The binding interaction between gallic acid (GA) and lysozyme (LYS) was investigated and compared by molecular dynamics (MD) simulation and spectral techniques. The results from spectroscopy indicate that GA binds to LYS to generate a static complex. The binding constants and thermodynamic parameters were calculated. MD simulation revealed that the main driving forces for GA binding to LYS are hydrogen bonding and hydrophobic interactions. The root-mean-square deviation verified that GA and LYS bind to form a stable complex, while the root-mean-square fluctuation results showed that the stability of the GA-LYS complex at 298 K was higher than that at 310 K. The calculated free binding energies from the molecular mechanics/Poisson-Boltzmann surface area method showed that van der Waals forces and electrostatic interactions are the predominant intermolecular forces. The MD simulation was consistent with the spectral experiments. This study provides a reference for future study of the pharmacological mechanism of GA. PMID:26140374

Characterization of the Interaction between Gallic Acid and Lysozyme by Molecular Dynamics Simulation and Optical Spectroscopy.

PubMed

Zhan, Minzhong; Guo, Ming; Jiang, Yanke; Wang, Xiaomeng

2015-07-01

The binding interaction between gallic acid (GA) and lysozyme (LYS) was investigated and compared by molecular dynamics (MD) simulation and spectral techniques. The results from spectroscopy indicate that GA binds to LYS to generate a static complex. The binding constants and thermodynamic parameters were calculated. MD simulation revealed that the main driving forces for GA binding to LYS are hydrogen bonding and hydrophobic interactions. The root-mean-square deviation verified that GA and LYS bind to form a stable complex, while the root-mean-square fluctuation results showed that the stability of the GA-LYS complex at 298 K was higher than that at 310 K. The calculated free binding energies from the molecular mechanics/Poisson-Boltzmann surface area method showed that van der Waals forces and electrostatic interactions are the predominant intermolecular forces. The MD simulation was consistent with the spectral experiments. This study provides a reference for future study of the pharmacological mechanism of GA.

Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant.

PubMed

Caleman, Carl; van Maaren, Paul J; Hong, Minyan; Hub, Jochen S; Costa, Luciano T; van der Spoel, David

2012-01-10

The chemical composition of small organic molecules is often very similar to amino acid side chains or the bases in nucleic acids, and hence there is no a priori reason why a molecular mechanics force field could not describe both organic liquids and biomolecules with a single parameter set. Here, we devise a benchmark for force fields in order to test the ability of existing force fields to reproduce some key properties of organic liquids, namely, the density, enthalpy of vaporization, the surface tension, the heat capacity at constant volume and pressure, the isothermal compressibility, the volumetric expansion coefficient, and the static dielectric constant. Well over 1200 experimental measurements were used for comparison to the simulations of 146 organic liquids. Novel polynomial interpolations of the dielectric constant (32 molecules), heat capacity at constant pressure (three molecules), and the isothermal compressibility (53 molecules) as a function of the temperature have been made, based on experimental data, in order to be able to compare simulation results to them. To compute the heat capacities, we applied the two phase thermodynamics method (Lin et al. J. Chem. Phys.2003, 119, 11792), which allows one to compute thermodynamic properties on the basis of the density of states as derived from the velocity autocorrelation function. The method is implemented in a new utility within the GROMACS molecular simulation package, named g_dos, and a detailed exposé of the underlying equations is presented. The purpose of this work is to establish the state of the art of two popular force fields, OPLS/AA (all-atom optimized potential for liquid simulation) and GAFF (generalized Amber force field), to find common bottlenecks, i.e., particularly difficult molecules, and to serve as a reference point for future force field development. To make for a fair playing field, all molecules were evaluated with the same parameter settings, such as thermostats and barostats, treatment of electrostatic interactions, and system size (1000 molecules). The densities and enthalpy of vaporization from an independent data set based on simulations using the CHARMM General Force Field (CGenFF) presented by Vanommeslaeghe et al. (J. Comput. Chem.2010, 31, 671) are included for comparison. We find that, overall, the OPLS/AA force field performs somewhat better than GAFF, but there are significant issues with reproduction of the surface tension and dielectric constants for both force fields.

Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant

PubMed Central

2011-01-01

The chemical composition of small organic molecules is often very similar to amino acid side chains or the bases in nucleic acids, and hence there is no a priori reason why a molecular mechanics force field could not describe both organic liquids and biomolecules with a single parameter set. Here, we devise a benchmark for force fields in order to test the ability of existing force fields to reproduce some key properties of organic liquids, namely, the density, enthalpy of vaporization, the surface tension, the heat capacity at constant volume and pressure, the isothermal compressibility, the volumetric expansion coefficient, and the static dielectric constant. Well over 1200 experimental measurements were used for comparison to the simulations of 146 organic liquids. Novel polynomial interpolations of the dielectric constant (32 molecules), heat capacity at constant pressure (three molecules), and the isothermal compressibility (53 molecules) as a function of the temperature have been made, based on experimental data, in order to be able to compare simulation results to them. To compute the heat capacities, we applied the two phase thermodynamics method (Lin et al. J. Chem. Phys.2003, 119, 11792), which allows one to compute thermodynamic properties on the basis of the density of states as derived from the velocity autocorrelation function. The method is implemented in a new utility within the GROMACS molecular simulation package, named g_dos, and a detailed exposé of the underlying equations is presented. The purpose of this work is to establish the state of the art of two popular force fields, OPLS/AA (all-atom optimized potential for liquid simulation) and GAFF (generalized Amber force field), to find common bottlenecks, i.e., particularly difficult molecules, and to serve as a reference point for future force field development. To make for a fair playing field, all molecules were evaluated with the same parameter settings, such as thermostats and barostats, treatment of electrostatic interactions, and system size (1000 molecules). The densities and enthalpy of vaporization from an independent data set based on simulations using the CHARMM General Force Field (CGenFF) presented by Vanommeslaeghe et al. (J. Comput. Chem.2010, 31, 671) are included for comparison. We find that, overall, the OPLS/AA force field performs somewhat better than GAFF, but there are significant issues with reproduction of the surface tension and dielectric constants for both force fields. PMID:22241968

Measurements of dispersion forces between colloidal latex particles with the atomic force microscope and comparison with Lifshitz theory

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

Elzbieciak-Wodka, Magdalena; Ruiz-Cabello, F. Javier Montes; Trefalt, Gregor

2014-03-14

Interaction forces between carboxylate colloidal latex particles of about 2 μm in diameter immersed in aqueous solutions of monovalent salts were measured with the colloidal probe technique, which is based on the atomic force microscope. We have systematically varied the ionic strength, the type of salt, and also the surface charge densities of the particles through changes in the solution pH. Based on these measurements, we have accurately measured the dispersion forces acting between the particles and estimated the apparent Hamaker constant to be (2.0 ± 0.5) × 10{sup −21} J at a separation distance of about 10 nm. Thismore » value is basically independent of the salt concentration and the type of salt. Good agreement with Lifshitz theory is found when roughness effects are taken into account. The combination of retardation and roughness effects reduces the value of the apparent Hamaker constant and its ionic strength dependence with respect to the case of ideally smooth surfaces.« less

Vibrational and elastic properties of silicate spinels A2SiO4 (A = Mg, Fe, Ni, and Co)

NASA Astrophysics Data System (ADS)

Kushwaha, A. K.; Ma, C.-G.; Brik, M. G.; Akbudak, S.

2018-06-01

A six-parameter bond-bending force constant model is used to calculate the zone-center (Γ = 0) Raman and infrared phonon mode frequencies, elastic constants and related properties, the Debye temperatures, and sound velocities along high-symmetry directions for A2SiO4 (A = Mg, Fe, Ni, and Co) spinels. The main outcomes of the calculations are that the interactions between Si and O atoms (first-neighbor interaction) are stronger than those between A and Oatoms (A = Mg, Fe, Ni, and Co) (second-neighbor interaction). The elastic constants C11, C12, and C44 decrease in the order Mg > Fe > Ni > Co. The calculated bulk modulus, Poisson's ratio, and anisotropy decrease in the sequence Fe2SiO4 → Ni2SiO4 → Co2SiO4 → Mg2SiO4. On comparison, we find overall good agreement with the available experimental and previously calculated data.

Interactions of lysozyme in concentrated electrolyte solutions from dynamic light-scattering measurements.

PubMed Central

Kuehner, D E; Heyer, C; Rämsch, C; Fornefeld, U M; Blanch, H W; Prausnitz, J M

1997-01-01

The diffusion of hen egg-white lysozyme has been studied by dynamic light scattering in aqueous solutions of ammonium sulfate as a function of protein concentration to 30 g/liter. Experiments were conducted under the following conditions: pH 4-7 and ionic strength 0.05-5.0 M. Diffusivity data for ionic strengths up to 0.5 M were interpreted in the context of a two-body interaction model for monomers. From this analysis, two potential-of-mean-force parameters, the effective monomer charge, and the Hamaker constant were obtained. At higher ionic strength, the data were analyzed using a model that describes the diffusion coefficient of a polydisperse system of interacting protein aggregates in terms of an isodesmic, indefinite aggregation equilibrium constant. Data analysis incorporated multicomponent virial and hydrodynamic effects. The resulting equilibrium constants indicate that lysozyme does not aggregate significantly as ionic strength increases, even at salt concentrations near the point of salting-out precipitation. PMID:9414232

Flexible fiber in interaction with a dense granular flow close to the jamming transition

NASA Astrophysics Data System (ADS)

Algarra, Nicolas; Leang, Marguerite; Lazarus, Arnaud; Vandembroucq, Damien; Kolb, Evelyne

2017-06-01

We propose a new fluid/structure interaction in the unusual case of a dense granular medium flowing against an elastic fiber acting as a flexible intruder. We study experimentally the reconfiguration and the forces exerted on the flexible fiber produced by the flow at a constant and low velocity of a two-dimensional disordered packing of grains close but below the jamming transition.

Toward Theoretical Foundations of Resistive Force Theory of Granular-Structural Interaction, with Expansions to Flexible Locomotors

DTIC Science & Technology

2015-05-07

the proper depth-dependent pressure distribution before intruder motion begins. We model the intruder as a rigid surface within the granular body by...assigning corresponding planar nodes to move as a rigid body at a constant rate. This resembles a fully rough surface due to the no-slip condition, no...Stokesian fluids. Despite its remarkable capability to predict experimental locomotion and force distributions on mobile bodies in granular media, there is

Lattice Response Functions of Imperfect Crystals: Effects Due to a Local Change of Mass and Short-Range Interaction

NASA Astrophysics Data System (ADS)

Benedek, G.; Nardelli, G. F.

1967-03-01

Lattice response functions, such as the thermal conductivity and dielectric susceptibility of an imperfect crystal with rocksalt structure, are evaluated in terms of the irreducible T matrix accounting for the phonon scattering. It is shown that the effect of defects on thermal conductivity and dielectric susceptibility can be accounted for by expressions which have essentially the same structure. The T matrix for a defect which affects both the mass and the short-range interaction is analyzed according to the irreducible representations of the point group which pertains to the perturbation, and the resonance conditions for Γ1, Γ12, and Γ15 irreducible representations are considered in detail for any positive impurity in KBr crystals. Hardy's deformation-dipole (DD) model is employed for the description of the host-lattice dynamics. A comparison is made with simplified models, such as diatomic linear chains with nearest-neighbor interaction; it is shown that in polar crystals an effective-force constant has to be used in order to give a reliable description of the short-range interaction between the impurity and the host lattice. An attempt is made to define such effective force constants in the framework of the DD model. The numerical calculations concern positive monovalent impurities in KBr crystals. Γ1, Γ12, and Γ15 resonance frequencies are evaluated as a function of the change of mass and nearest-neighbor force constant. For KBr:Li+ and KBr:Ag+ we also evaluate the band shape of the absorption spectrum at infrared frequencies; good agreement is found between the theoretical prediction and the experimental data on KBr:Li+. It is shown that some structures actually observed in the spectrum are due to peaks in the projected density of states of the host lattice, and have nothing to do with resonance scattering. Good agreement is found between the impurity-host-lattice interaction as estimated from a priori calculations and as deduced by fitting the Γ15 resonance frequency to the experimental data. A simple explanation of the off-center position of small ions is also suggested. Finally, concentration and stress effects on the absorption coefficient are briefly discussed.

Affine group formulation of the Standard Model coupled to gravity

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

Chou, Ching-Yi, E-mail: l2897107@mail.ncku.edu.tw; Ita, Eyo, E-mail: ita@usna.edu; Soo, Chopin, E-mail: cpsoo@mail.ncku.edu.tw

In this work we apply the affine group formalism for four dimensional gravity of Lorentzian signature, which is based on Klauder’s affine algebraic program, to the formulation of the Hamiltonian constraint of the interaction of matter and all forces, including gravity with non-vanishing cosmological constant Λ, as an affine Lie algebra. We use the hermitian action of fermions coupled to gravitation and Yang–Mills theory to find the density weight one fermionic super-Hamiltonian constraint. This term, combined with the Yang–Mills and Higgs energy densities, are composed with York’s integrated time functional. The result, when combined with the imaginary part of themore » Chern–Simons functional Q, forms the affine commutation relation with the volume element V(x). Affine algebraic quantization of gravitation and matter on equal footing implies a fundamental uncertainty relation which is predicated upon a non-vanishing cosmological constant. -- Highlights: •Wheeler–DeWitt equation (WDW) quantized as affine algebra, realizing Klauder’s program. •WDW formulated for interaction of matter and all forces, including gravity, as affine algebra. •WDW features Hermitian generators in spite of fermionic content: Standard Model addressed. •Constructed a family of physical states for the full, coupled theory via affine coherent states. •Fundamental uncertainty relation, predicated on non-vanishing cosmological constant.« less

Adhesive interaction of elastically deformable spherical particles

NASA Astrophysics Data System (ADS)

D'yachenko, E. N.; Dueck, J. G.

2012-01-01

Two spherical particles that attract each other by van der Waals volume forces and can undergo deformation as a result of the attraction are considered. Small deformations of such particles can be described by the solution of the Hertz problem. The deformation of particles, in turn, alters the force of attraction between them. It has been established that the relationship between the adhesion and elasticity of the indicated particles is determined by the degree to which these particles deform and that the adhesion force acting between the particles depends on their elasticity, size, and the Hamaker constants.

Parametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent Interactions

PubMed Central

2015-01-01

We parametrize a linear-scaling quantum mechanical force field called mDC for the accurate reproduction of nonbonded interactions. We provide a new benchmark database of accurate ab initio interactions between sulfur-containing molecules. A variety of nonbond databases are used to compare the new mDC method with other semiempirical, molecular mechanical, ab initio, and combined semiempirical quantum mechanical/molecular mechanical methods. It is shown that the molecular mechanical force field significantly and consistently reproduces the benchmark results with greater accuracy than the semiempirical models and our mDC model produces errors twice as small as the molecular mechanical force field. The comparisons between the methods are extended to the docking of drug candidates to the Cyclin-Dependent Kinase 2 protein receptor. We correlate the protein–ligand binding energies to their experimental inhibition constants and find that the mDC produces the best correlation. Condensed phase simulation of mDC water is performed and shown to produce O–O radial distribution functions similar to TIP4P-EW. PMID:24803856

Casimir forces from conductive silicon carbide surfaces

NASA Astrophysics Data System (ADS)

Sedighi, M.; Svetovoy, V. B.; Broer, W. H.; Palasantzas, G.

2014-05-01

Samples of conductive silicon carbide (SiC), which is a promising material due to its excellent properties for devices operating in severe environments, were characterized with the atomic force microscope for roughness, and the optical properties were measured with ellipsometry in a wide range of frequencies. The samples show significant far-infrared absorption due to concentration of charge carriers and a sharp surface phonon-polariton peak. The Casimir interaction of SiC with different materials is calculated and discussed. As a result of the infrared structure and beyond to low frequencies, the Casimir force for SiC-SiC and SiC-Au approaches very slowly the limit of ideal metals, while it saturates significantly below this limit if interaction with insulators takes place (SiC-SiO2). At short separations (<10 nm) analysis of the van der Waals force yielded Hamaker constants for SiC-SiC interactions lower but comparable to those of metals, which is of significance to adhesion and surface assembly processes. Finally, bifurcation analysis of microelectromechanical system actuation indicated that SiC can enhance the regime of stable equilibria against stiction.

The Development of German Doctrine and Command And Control and Its Application to Supporting Arms, 1832 - 1945

DTIC Science & Technology

1991-03-01

aspects of war.) Moral forces are difficult to grasp and impossible to quantify. 9 One cannot easily gauge forces like national and military resolve...Legion’s solution to the problem of battlefield control was to simplify it by means of standardized tactical drill coupled with a deployment that gave...conditions that will achieve the strategic goals. The operational commander must be interacting constantly with the strategic level even as he gauges his

Combustion of Interacting Droplet Arrays in a Microgravity Environment

NASA Technical Reports Server (NTRS)

Dietrich, D. L.; Struk, P. M.; Kitano, K.; Ikegami, M.

1999-01-01

Investigations into droplet interactions date back to Rex et al. Recently, Annamalai and Ryan and Annamalai published extensive reviews of droplet array and cloud combustion studies. The authors studied the change in the burning rate constant, k, (relative to that of the single droplet) that results from interactions. Under certain conditions, there exists a separation distance where the droplet lifetime reaches a minimum, or average burning rate constant is a maximum . Additionally, since inter-droplet separation distance, L, increases relative to the droplet size, D, as the burning proceeds, the burning rate is not constant throughout the burn, but changes continuously with time. Only Law and co-workers and Mikami et al. studied interactions under conditions where buoyant forces were negligible. Comparing their results with existing theory, Law and co-workers found that theory over predicted the persistency and intensity of droplet interactions. The droplet interactions also depended on the initial array configuration as well as the instantaneous array configuration. They also concluded that droplet heating was retarded due to interactions and that the burning process did not follow the "D-squared" law. Mikami et al. studied the combustion of a two-droplet array of heptane burning in air at one atm pressure in microgravity. They showed that the instantaneous burning rate constant increases throughout the droplet lifetime, even for a single droplet. Also, the burn time of the array reached a minimum at a critical inter-droplet spacing. In this article, we examine droplet interactions in normal and microgravity environments. The microgravity experiments were in the NASA GRC 2.2 and 5.2 second drop towers, and the JAMIC (Japan Microgravity Center) 10 second drop tower. Special emphasis is directed to combustion under conditions that yield finite extinction diameters, and to determine how droplet interactions affect the extinction process.

Thermophoresis of dissolved molecules and polymers: Consideration of the temperature-induced macroscopic pressure gradient

NASA Astrophysics Data System (ADS)

Semenov, Semen; Schimpf, Martin

2004-01-01

The movement of molecules and homopolymer chains dissolved in a nonelectrolyte solvent in response to a temperature gradient is considered a consequence of temperature-induced pressure gradients in the solvent layer surrounding the solute molecules. Local pressure gradients are produced by nonuniform London van der Waals interactions, established by gradients in the concentration (density) of solvent molecules. The density gradient is produced by variations in solvent thermal expansion within the nonuniform temperature field. The resulting expression for the velocity of the solute contains the Hamaker constants for solute-solvent and solute-solute interactions, the radius of the solute molecule, and the viscosity and cubic coefficient of thermal expansion of the solvent. In this paper we consider an additional force that arises from directional asymmetry in the interaction between solvent molecules. In a closed cell, the resulting macroscopic pressure gradient gives rise to a volume force that affects the motion of dissolved solutes. An expression for this macroscopic pressure gradient is derived and the resulting force is incorporated into the expression for the solute velocity. The expression is used to calculate thermodiffusion coefficients for polystyrene in several organic solvents. When these values are compared to those measured in the laboratory, the consistency is better than that found in previous reports, which did not consider the macroscopic pressure gradient that arises in a closed thermodiffusion cell. The model also allows for the movement of solute in either direction, depending on the relative values of the solvent and solute Hamaker constants.

AFM Colloidal Probe Measurements Implicate Capillary Condensation in Punch-Particle Surface Interactions during Tableting.

PubMed

Badal Tejedor, Maria; Nordgren, Niklas; Schuleit, Michael; Millqvist-Fureby, Anna; Rutland, Mark W

2017-11-21

Adhesion of the powders to the punches is a common issue during tableting. This phenomenon is known as sticking and affects the quality of the manufactured tablets. Defective tablets increase the cost of the manufacturing process. Thus, the ability to predict the tableting performance of the formulation blend before the process is scaled-up is important. The adhesive propensity of the powder to the tableting tools is mostly governed by the surface-surface adhesive interactions. Atomic force microscopy (AFM) colloidal probe is a surface characterization technique that allows the measurement of the adhesive interactions between two materials of interest. In this study, AFM steel colloidal probe measurements were performed on ibuprofen, MCC (microcrystalline cellulose), α-lactose monohydrate, and spray-dried lactose particles as an approach to modeling the punch-particle surface interactions during tableting. The excipients (lactose and MCC) showed constant, small, attractive, and adhesive forces toward the steel surface after a repeated number of contacts. In comparison, ibuprofen displayed a much larger attractive and adhesive interaction increasing over time both in magnitude and in jump-in/jump-out separation distance. The type of interaction acting on the excipient-steel interface can be related to a van der Waals force, which is relatively weak and short-ranged. By contrast, the ibuprofen-steel interaction is described by a capillary force profile. Even though ibuprofen is not highly hydrophilic, the relatively smooth surfaces of the crystals allow "contact flooding" upon contact with the steel probe. Capillary forces increase because of the "harvesting" of moisture-due to the fast condensation kinetics-leaving a residual condensate that contributes to increase the interaction force after each consecutive contact. Local asperity contacts on the more hydrophilic surface of the excipients prevent the flooding of the contact zone, and there is no such adhesive effect under the same ambient conditions. The markedly different behavior detected by force measurements clearly shows the sticky and nonsticky propensity of the materials and allows a mechanistic description.

Electrochemical, spectroscopic, and theoretical studies on the interaction between azathioprine and DNA.

PubMed

Jalali, Fahimeh; Rasaee, Gelareh

2015-11-01

Possible interaction between immunosuppressive drug, azathioprine, and calf thymus DNA was explored by cyclic voltammetry, spectrophotometry, competitive spectrofluorimetry, circular dichroism spectroscopy (CD), and viscosity measurements. Cyclic voltammetry showed negative shift in the reduction peak of azathioprine in the presence of DNA, and large decrease in peak current, referring to the predominance of electrostatic forces. The binding constant was calculated to be 1.22×10(3)M(-1). Absorption hyperchromism without shift in wavelength was observed when DNA was added to azathioprine solution. Competitive fluorescence experiments were conducted by using Hoechst 33258 and methylene blue as probes for minor groove and intercalation binding modes, respectively. The studies showed that azathioprine could release Hoechst 33258, while negligible effect was detected in the case of methylene blue. Stern-Volmer quenching constant (KSV) and complex formation constant (Kf) were obtained from the fluorescence measurements to be 7.6×10(3)M(-1) and 7.76×10(4)M(-1), respectively, at 298K. Enthalpy and entropy changes during the interaction between azathioprine and DNA were calculated from Van't Hoff plot (ΔH=-20.2kJmol(-1); ΔS=26.11Jmol(-1)K(-1) at 298K) which showed an exothermic spontaneous reaction, and involvement of electrostatic forces in the complex formation with DNA. Moreover, circular dichroism studies revealed that azathioprine induced detectable changes in the negative band of DNA spectrum. Viscosity of DNA solution decreased in the presence of azathioprine, showed a non-intercalative mode of interaction. Finally, molecular docking calculations showed that in the lowest energy level of drug-DNA complex, azathioprine approaches the minor grooves of DNA. Copyright © 2015 Elsevier B.V. All rights reserved.

Influences of urea, pH and metal ions on the interaction between cepharanthine and lysozyme by steady state fluorescence spectroscopy

NASA Astrophysics Data System (ADS)

Yang, Yumin; Li, Daojin; Xu, Chen

2015-03-01

The study on the binding mode of drug with protein is important to understand the pharmacokinetics and toxicity of the drug as well as the relationship of structure and function of the protein. In the study, the interaction between cepharanthine and lysozyme (Lys) in aqueous solution was first investigated by fluorescence spectroscopic techniques at pH 7.4. The obtained quenching rate constant and binding constant indicated the static quenching mechanism and medium binding force. The effect of cepharanthine on the conformation of Lys was analyzed using synchronous fluorescence and three-dimensional (3D) fluorescence. In addition, the effect of urea on the interaction of cepharanthine with Lys was studied and the binding capacity of cepharanthine to the denatured Lys deceases dramatically, as compared with that of cepharanthine to native Lys. Moreover, influence of pH on the interaction of cepharanthine with Lys was investigated. As compared with that at pH 7.4, the binding abilities of the drug to Lys under other pH conditions (pH 9.0, 5.5, 3.5, and 1.9) deceased. Furthermore, the effect of metal ions on the binding constant of cepharanthine with Lys was investigated.

Revenue Prediction of a Local Event Using the Mathematical Model of Hit Phenomena

NASA Astrophysics Data System (ADS)

Ishii, A.; Matsumoto, T.; Miki, S.

We propose a theoretical approach to investigate human-humaninteraction in the society, which uses a many-body theory that incorporates human-human interaction. We treat advertisement as an external force, and include the word of mouth (WOM) effect as a two-body interaction between humans and the rumor effect as a three-body interaction among humans. The parameters to define the strength of human interactions are assumed to be constant values. The calculated result explained well the two local events ``Mizuki-Shigeru Road in Sakaiminato" and ``the sculpture festival at Tottori" in Japan.

Revisiting PbTe to identify how thermal conductivity is really limited

NASA Astrophysics Data System (ADS)

Ju, Shenghong; Shiga, Takuma; Feng, Lei; Shiomi, Junichiro

2018-05-01

Due to the long range interaction in lead telluride (PbTe), the transverse optical (TO) phonon becomes soft around the Brillouin zone center. Previous studies have postulated that this zone-center softening causes the low thermal conductivity of PbTe through either enlarged phonon scattering phase space and/or strengthened lattice anharmonicity. In this paper, we reported an extensive sensitivity analysis of the PbTe thermal conductivity to various factors: range and magnitude of harmonic and anharmonic interatomic force constants and phonon wave vectors in the three-phonon scattering processes. The analysis reveals that the softening by long range harmonic interaction itself does not reduce thermal conductivity, and it is the large magnitude of the anharmonic (cubic) force constants that realizes low thermal conductivity, however, not through the TO phonons around the zone center but dominantly through the ones with larger wave vectors in the middle of Brillion zone. The paper clarifies that local band softening cannot be a direct finger print for low thermal conductivity and that the entire Brillion zone needs to be characterized on exploring low thermal conductivity materials.

Polyad breaking phenomenon associated with a local-to-normal mode transition and suitability to estimate force constants

NASA Astrophysics Data System (ADS)

Bermúdez-Montaña, M.; Lemus, R.; Castaños, O.

2017-12-01

In a system of two interacting harmonic oscillators a local-to-normal mode transition is manifested as a polyad breaking phenomenon. This phenomenon is associated with the suitability to estimate zeroth-order force constants in the framework of a local mode description. This transition is also exhibited in two interacting Morse oscillators. To study this case, an appropriate parameterisation going from a molecule with local mode behaviour (H2O) to a molecule presenting a normal mode behaviour (CO2) is introduced. Concepts from quantum mechanics like fidelity, entropy and probability density, as well from nonlinear classical mechanics like Poincaré sections are used to detect the transition region. It is found that fidelity and entropy are sensitive complementary properties to detect the local-to-normal transition. Poincaré sections allow the local-to-normal transition to be detected through the appearance of chaos as a consequence of the polyad breaking phenomenon. In addition, two kinds of avoided energy crossings are identified in accordance with the different regions of the spectrum.

Acoustic Studies of Colloidal Suspensions and Marine Sediments. I. Theoretical Considerations and High Frequency Measurements.

DTIC Science & Technology

1980-01-15

coth(KH/2) - 1] (5) 16 Similarly, Hamaker has shown that the potential energy of in- teraction due to van der Waals-London attractive forces between...two flat plates of thickness t is given by AIVA 121r [=H0 (Ho0’+2t)-" (Ho0+t)/z (6 where A is the Hamaker constant for interaction of the particles. It...deflocculation by adsorption of montmorillonite particles. K I1 - 54 - Key to Symbols A Hamaker constant VA attractive energy A area in eq. (44) V

Direct determination of the local Hamaker constant of inorganic surfaces based on scanning force microscopy

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

Krajina, Brad A.; Kocherlakota, Lakshmi S.; Overney, René M., E-mail: roverney@u.washington.edu

The energetics involved in the bonding fluctuations between nanometer-sized silicon dioxide (SiO{sub 2}) probes and highly oriented pyrolytic graphite (HOPG) and molybdenum disulfide (MoS{sub 2}) could be quantified directly and locally on the submicron scale via a time-temperature superposition analysis of the lateral forces between scanning force microscopy silicon dioxide probes and inorganic sample surfaces. The so-called “intrinsic friction analysis” (IFA) provided direct access to the Hamaker constants for HOPG and MoS{sub 2}, as well as the control sample, calcium fluoride (CaF{sub 2}). The use of scanning probe enables nanoscopic analysis of bonding fluctuations, thereby overcoming challenges associated with largermore » scale inhomogeneity and surface roughness common to conventional techniques used to determine surface free energies and dielectric properties. A complementary numerical analysis based on optical and electron energy loss spectroscopy and the Lifshitz quantum electrodynamic theory of van der Waals interactions is provided and confirms quantitatively the IFA results.« less

Direct determination of the local Hamaker constant of inorganic surfaces based on scanning force microscopy

NASA Astrophysics Data System (ADS)

Krajina, Brad A.; Kocherlakota, Lakshmi S.; Overney, René M.

2014-10-01

The energetics involved in the bonding fluctuations between nanometer-sized silicon dioxide (SiO2) probes and highly oriented pyrolytic graphite (HOPG) and molybdenum disulfide (MoS2) could be quantified directly and locally on the submicron scale via a time-temperature superposition analysis of the lateral forces between scanning force microscopy silicon dioxide probes and inorganic sample surfaces. The so-called "intrinsic friction analysis" (IFA) provided direct access to the Hamaker constants for HOPG and MoS2, as well as the control sample, calcium fluoride (CaF2). The use of scanning probe enables nanoscopic analysis of bonding fluctuations, thereby overcoming challenges associated with larger scale inhomogeneity and surface roughness common to conventional techniques used to determine surface free energies and dielectric properties. A complementary numerical analysis based on optical and electron energy loss spectroscopy and the Lifshitz quantum electrodynamic theory of van der Waals interactions is provided and confirms quantitatively the IFA results.

Direct determination of the local Hamaker constant of inorganic surfaces based on scanning force microscopy.

PubMed

Krajina, Brad A; Kocherlakota, Lakshmi S; Overney, René M

2014-10-28

The energetics involved in the bonding fluctuations between nanometer-sized silicon dioxide (SiO2) probes and highly oriented pyrolytic graphite (HOPG) and molybdenum disulfide (MoS2) could be quantified directly and locally on the submicron scale via a time-temperature superposition analysis of the lateral forces between scanning force microscopy silicon dioxide probes and inorganic sample surfaces. The so-called "intrinsic friction analysis" (IFA) provided direct access to the Hamaker constants for HOPG and MoS2, as well as the control sample, calcium fluoride (CaF2). The use of scanning probe enables nanoscopic analysis of bonding fluctuations, thereby overcoming challenges associated with larger scale inhomogeneity and surface roughness common to conventional techniques used to determine surface free energies and dielectric properties. A complementary numerical analysis based on optical and electron energy loss spectroscopy and the Lifshitz quantum electrodynamic theory of van der Waals interactions is provided and confirms quantitatively the IFA results.

Particle interaction and rheological behavior of cement-based materials at micro- and macro-scales

NASA Astrophysics Data System (ADS)

Lomboy, Gilson Rescober

Rheology of cement based materials is controlled by the interactions at the particle level. The present study investigates the particle interactions and rheological properties of cement-based materials in the micro- and macro-scales. The cementitious materials studied are Portland cement (PC), fly ash (FA), ground granulated blast furnace slag (GGBFS) and densified silica fume (SF). At the micro-scale, aside from the forces on particles due to collisions, interactions of particles in a flowing system include the adhesion and friction. Adhesion is due to the attraction between materials and friction depends on the properties of the sliding surfaces. Atomic Force Microscopy (AFM) is used to measure the adhesion force and coefficient of friction. The adhesion force is measured by pull-off force measurements and is used to calculate Hamaker constants. The coefficient of friction is measured by increasing the deflection set-points on AFM probes with sliding particles, thereby increasing normal loads and friction force. AFM probes were commercial Si3N4 tips and cementitious particles attached to the tips of probe cantilevers. SF was not included in the micro-scale tests due to its limiting size when attaching it to the AFM probes. Other materials included in the tests were silica, calcite and mica, which were used for verification of the developed test method for the adhesion study. The AFM experiments were conducted in dry air and fluid environments at pH levels of 7, 8, 9, 11 and 13. The results in dry air indicate that the Hamaker constant of Class F FA can be similar to PC, but Class C FA can have a high Hamaker constant, also when in contact with other cementitious materials. The results in fluid environments showed low Hamaker constants for Class F fly ashes compared to PC and also showed high Hamaker constants for PC and Class C fly ash. The results for the friction test in dry air indicated that the coefficient of friction of PC is lower than fly ashes, which is attributed to the asperities present on the particle surface. At the macro-scale, flow of cementitious materials may be in its dry or wet state, during transport and handling or when it is used in concrete mixtures, respectively. Hence, the behavior of bulk cementitious materials in their dry state and wet form are studied. In the dry state, the compression, recompression and swell indices, and stiffness modulus of plain and blended cementitious materials are determined by confined uniaxial compression. The coefficients of friction of the bulk materials studied are determined by a direct shear test. The results indicate that shape of particles has a great influence on the compression and shear parameters. The indices for PC blends with FA do not change with FA replacement, while it increases with GGBFS replacement. Replacement with GGBFS slightly decreases coefficient of friction, while replacement with FA significantly decreases coefficient of friction. At low SF replacement, coefficient of friction decreases. In wet state, unary, binary, ternary and quaternary mixes with w/b of 0.35, 0.45 and 0.55 were tested for yield stress, viscosity and thixotropy. It is found that fly ash replacement lowers the rheological properties and replacement with GGBFS and SF increases rheological properties. The distinct element method (DEM) was employed to model particle interaction and bulk behavior. The AFM force curve measurement is simulated to validate the adhesion model in the DEM. The contact due to asperities was incorporated by considering the asperities as a percentage of the radius of the contacting particles. The results of the simulation matches the force-curve obtained from actual AFM experiments. The confined uniaxial compression test is simulated to verify the use of DEM to relate micro-scale properties to macros-scale behavior. The bulk stiffness from the physical experiments is matched in the DEM simulation. The particle stiffness and coefficient of friction are found to have a direct relation to bulk stiffness.

Order from Force; A natural history of the vacuum

NASA Astrophysics Data System (ADS)

Williams, Jeffrey H.

2015-11-01

The laws of physics govern our lives, and the fundamental constants of Nature (for example, the mass and charge of the electron) define our very morphology. If a human body were totally dehydrated there would only remain about thirty kilograms of crystals and powder, after having removed about fifty litres of water. Yet the amazing machine that is our body functions because of the forces of interaction (attraction and repulsion) that exist between the molecules in that powder when fully hydrated. These forces of interaction are mediated and directed by the vast amount of water that is present. It is the precise orientation of one hydrated molecule with respect to another hydrated molecule, at a well-defined separation, in our central nervous systems that allows a nerve impulse to tunnel quantum-mechanically through the intermediate space between two nerve cells at a synapse. Thereby allowing us to observe our environment, and contemplate our existence. It is the arrangement of the water molecules along molecules of muscle proteins that allows one protein molecule to slide over neighbouring protein molecules, thereby allowing us to do exercise and work, or to hunt and to gather. The precise distances and orientations between the molecules of which our bodies are composed are determined by subtle intermolecular electrostatic forces, whose magnitude is determined by the various constants of Nature, and whose operation is dictated by the laws of physics. We are merely living representations of these immutable physical laws.

The Model of Complex Structure of Quark

NASA Astrophysics Data System (ADS)

Liu, Rongwu

2017-09-01

In Quantum Chromodynamics, quark is known as a kind of point-like fundamental particle which carries mass, charge, color, and flavor, strong interaction takes place between quarks by means of exchanging intermediate particles-gluons. An important consequence of this theory is that, strong interaction is a kind of short-range force, and it has the features of ``asymptotic freedom'' and ``quark confinement''. In order to reveal the nature of strong interaction, the ``bag'' model of vacuum and the ``string'' model of string theory were proposed in the context of quantum mechanics, but neither of them can provide a clear interaction mechanism. This article formulates a new mechanism by proposing a model of complex structure of quark, it can be outlined as follows: (1) Quark (as well as electron, etc) is a kind of complex structure, it is composed of fundamental particle (fundamental matter mass and electricity) and fundamental volume field (fundamental matter flavor and color) which exists in the form of limited volume; fundamental particle lies in the center of fundamental volume field, forms the ``nucleus'' of quark. (2) As static electric force, the color field force between quarks has classical form, it is proportional to the square of the color quantity carried by each color field, and inversely proportional to the area of cross section of overlapping color fields which is along force direction, it has the properties of overlap, saturation, non-central, and constant. (3) Any volume field undergoes deformation when interacting with other volume field, the deformation force follows Hooke's law. (4) The phenomena of ``asymptotic freedom'' and ``quark confinement'' are the result of color field force and deformation force.

Materials cohesion and interaction forces.

PubMed

Rosenholm, Jarl B; Peiponen, Kai-Erik; Gornov, Evgeny

2008-09-01

The most important methods to determine the cohesive interactions of materials and adhesive interactions between different substances are reviewed. The term cohesion is generalized as representing the unifying interaction forces of a single material and adhesion forces between different substances due to attraction. The aim is to interlink a number of frequently used interaction parameters in order to promote the understanding of materials research executed within different scientific (Material, Colloid, Sol-Gel and Nano) communities. The modern interdisciplinary research requires a removal of the historical obstacles represented by widely differing nomenclature used for the same material properties. The interaction parameters of different models are reviewed and representative numerical values computed from tabulated thermodynamic and spectroscopic material constants. The results are compared with published values. The models are grouped to represent single and two component systems, respectively. The latter group includes models for films on substrates and work of adhesion between liquids and solids. In most cases rather rough approximations have been employed, mostly relating to van der Waals substances for which the gas state is common reference state. In order to improve the predictability of the key Hamaker constant, a novel model for interpreting the dielectric spectrum is presented. The interrelation between thermodynamic, electronic, spectroscopic and dielectric parameters is illustrated by model calculations on typical inorganic materials of current interest as model compounds. The ionic solids are represented by NaCl and KCl, while ZnO, FeO, Fe(2)O(3), Fe(3)O(4), Al(2)O(3), SiO(2), TiO(2), ZrO(2), SnO, SnO(2) represent ceramic oxides and semiconductors. The model compounds thus illustrate the effect of bond type (covalent or ionic) and valence (charge number and sign) of the constituent elements. However, since the focus is placed on a phenomenological analysis, the number of examples remains self-evidently incomplete.

Investigation of head group behaviour of lamellar liquid crystals

NASA Astrophysics Data System (ADS)

Delikatny, E. J.; Burnell, E. E.

A mean field equilibrium statistical mechanical model, based on the Samulski inertial frame model, was developed to simulate experimental dipolar and quadrupolar nmr couplings of isotopically substituted potassium palmitates. An isolated four spin system was synthesized (2,2,3,3,-H4-palmitic acid-d27) and in conjunction with data presented in a previous paper on perdeuterated and carbon 13 labelled soaps, the head group behaviour of the molecule was investigated. Two interactions were considered in the modelling procedure: a mean field steric interaction characterized by a constraining cylinder, and a head group interaction characterized by a mass on the end of a rod of variable length. The rod lies along the first C-C bond direction and accounts for the interaction between polar head group and water via its effect on the moment of inertia of the molecule. In potassium palmitate mean field steric repulsive forces remain constant over the entire temperature range studied. In contrast, electrostatic interactions between polar head group and water, approximately constant at higher temperatures, increase dramatically as the phase transition is approached. This evidence supports a previously proposed model of lipidwater interaction.

Glass transition temperature of polymer nano-composites with polymer and filler interactions

NASA Astrophysics Data System (ADS)

Hagita, Katsumi; Takano, Hiroshi; Doi, Masao; Morita, Hiroshi

2012-02-01

We systematically studied versatile coarse-grained model (bead spring model) to describe filled polymer nano-composites for coarse-grained (Kremer-Grest model) molecular dynamics simulations. This model consists of long polymers, crosslink, and fillers. We used the hollow structure as the filler to describe rigid spherical fillers with small computing costs. Our filler model consists of surface particles of icosahedra fullerene structure C320 and a repulsive force from the center of the filler is applied to the surface particles in order to make a sphere and rigid. The filler's diameter is 12 times of beads of the polymers. As the first test of our model, we study temperature dependence of volumes of periodic boundary conditions under constant pressures through NPT constant Andersen algorithm. It is found that Glass transition temperature (Tg) decrease with increasing filler's volume fraction for the case of repulsive interaction between polymer and fillers and Tg weakly increase for attractive interaction.

Stable swarming using adaptive long-range interactions

NASA Astrophysics Data System (ADS)

Gorbonos, Dan; Gov, Nir S.

2017-04-01

Sensory mechanisms in biology, from cells to humans, have the property of adaptivity, whereby the response produced by the sensor is adapted to the overall amplitude of the signal, reducing the sensitivity in the presence of strong stimulus, while increasing it when it is weak. This property is inherently energy consuming and a manifestation of the nonequilibrium nature of living organisms. We explore here how adaptivity affects the effective forces that organisms feel due to others in the context of a uniform swarm, in both two and three dimensions. The interactions between the individuals are taken to be attractive and long-range and of power-law form. We find that the effects of adaptivity inside the swarm are dramatic, where the effective forces decrease (or remain constant) with increasing swarm density. Linear stability analysis demonstrates how this property prevents collapse (Jeans instability), when the forces are adaptive. Adaptivity therefore endows swarms with a natural mechanism for self-stabilization.

Protonated Nitrous Oxide, NNOH(+): Fundamental Vibrational Frequencies and Spectroscopic Constants from Quartic Force Fields

NASA Technical Reports Server (NTRS)

Huang, Xinchuan; Fortenberry, Ryan C.; Lee, Timothy J.

2013-01-01

The interstellar presence of protonated nitrous oxide has been suspected for some time. Using established high-accuracy quantum chemical techniques, spectroscopic constants and fundamental vibrational frequencies are provided for the lower energy O-protonated isomer of this cation and its deuterated isotopologue. The vibrationally-averaged B0 and C0 rotational constants are within 6 MHz of their experimental values and the D(subJ) quartic distortion constants agree with experiment to within 3%. The known gas phase O-H stretch of NNOH(+) is 3330.91 cm(exp-1), and the vibrational configuration interaction computed result is 3330.9 cm(exp-1). Other spectroscopic constants are also provided, as are the rest of the fundamental vibrational frequencies for NNOH(+) and its deuterated isotopologue. This high-accuracy data should serve to better inform future observational or experimental studies of the rovibrational bands of protonated nitrous oxide in the ISM and the laboratory.

The interaction of 2-mercaptobenzimidazole with human serum albumin as determined by spectroscopy, atomic force microscopy and molecular modeling.

PubMed

Li, Yuqin; Jia, Baoxiu; Wang, Hao; Li, Nana; Chen, Gaopan; Lin, Yuejuan; Gao, Wenhua

2013-04-01

The interaction of 2-mercaptobenzimidazole (MBI) with human serum albumin (HSA) was studied in vitro by equilibrium dialysis under normal physiological conditions. This study used fluorescence, ultraviolet-visible spectroscopy (UV-vis), Fourier transform infrared (FT-IR), circular dichroism (CD) and Raman spectroscopy, atomic force microscopy (AFM) and molecular modeling techniques. Association constants, the number of binding sites and basic thermodynamic parameters were used to investigate the quenching mechanism. Based on the fluorescence resonance energy transfer, the distance between the HSA and MBI was 2.495 nm. The ΔG(0), ΔH(0), and ΔS(0) values across temperature indicated that the hydrophobic interaction was the predominant binding Force. The UV, FT-IR, CD and Raman spectra confirmed that the HSA secondary structure was altered in the presence of MBI. In addition, the molecular modeling showed that the MBI-HSA complex was stabilized by hydrophobic forces, which resulted from amino acid residues. The AFM results revealed that the individual HSA molecule dimensions were larger after interaction with MBI. Overall, this study suggested a method for characterizing the weak intermolecular interaction. In addition, this method is potentially useful for elucidating the toxigenicity of MBI when it is combined with the biomolecular function effect, transmembrane transport, toxicological testing and other experiments. Copyright © 2012 Elsevier B.V. All rights reserved.

Spectrophotometric and molecular modelling studies on in vitro interaction of tyrosine kinase inhibitor linifanib with bovine serum albumin.

PubMed

Wani, Tanveer A; Bakheit, Ahmed H; Zargar, Seema; Hamidaddin, Mohammed A; Darwish, Ibrahim A

2017-01-01

Linifanib (LNF) possess antitumor activity and acts by inhibiting receptor tyrosine kinase VEGF and PDGF. The interaction of BSA with the drug can provide valuable information regarding the pharmacokinetic and pharmacodynamics behavior of drug. In our study the spectrophotometric methods and molecular docking studies were executed to understand the interaction behavior of BSA and LNF. BSA has an intrinsic fluorescence and that fluorescence was quenched by LNF. This quenching process was studied at three different temperatures of 288, 300and 308 K. The interaction between LNF and BSA was due to static quenching because the Ksv (Stern-Volmer constant) at 288 K was higher than at 300 and 308 K. Kq (quenching rate constant) behaved in a similar fashion as the Ksv. Several other parameters like binding constants, number of binding sites and binding energy in addition to molecular docking studies were also used to evaluate the interaction process. A decrease in the binding constants was observed with increasing temperatures and the binding site number approximated unity. The decreasing binding constant indicates LNF-BSA complex stability. The site mark competition experiment confirmed the binding site for LNF was located on site II of BSA. UV-visible studies along with synchronous fluorescence confirm a small change in the conformation of BSA upon interaction with LNF. The thermodynamic analysis provided the values for free energy ΔG0, ΔH0 and ΔS0. The ΔG0 at the 288, 300 and 308 K ranged in between -21.5 to -23.3 kJ mol-1, whereas the calculated values of ΔH (-55.91 kJ mol-1) and ΔS0 (-111.74 J mol-1·K-1). The experimental and molecular docking results suggest that the interaction between LNF and BSA was spontaneous and they exhibited hydrogen bonding and van der Waals force between them.

Towards the modeling of nanoindentation of virus shells: Do substrate adhesion and geometry matter?

NASA Astrophysics Data System (ADS)

Bousquet, Arthur; Dragnea, Bogdan; Tayachi, Manel; Temam, Roger

2016-12-01

Soft nanoparticles adsorbing at surfaces undergo deformation and buildup of elastic strain as a consequence of interfacial adhesion of similar magnitude with constitutive interactions. An example is the adsorption of virus particles at surfaces, a phenomenon of central importance for experiments in virus nanoindentation and for understanding of virus entry. The influence of adhesion forces and substrate corrugation on the mechanical response to indentation has not been studied. This is somewhat surprising considering that many single-stranded RNA icosahedral viruses are organized by soft intermolecular interactions while relatively strong adhesion forces are required for virus immobilization for nanoindentation. This article presents numerical simulations via finite elements discretization investigating the deformation of a thick shell in the context of slow evolution linear elasticity and in presence of adhesion interactions with the substrate. We study the influence of the adhesion forces in the deformation of the virus model under axial compression on a flat substrate by comparing the force-displacement curves for a shell having elastic constants relevant to virus capsids with and without adhesion forces derived from the Lennard-Jones potential. Finally, we study the influence of the geometry of the substrate in two-dimensions by comparing deformation of the virus model adsorbed at the cusp between two cylinders with that on a flat surface.

Hydrodynamic effects on cell growth in agitated microcarrier bioreactors

NASA Technical Reports Server (NTRS)

Cherry, Robert S.; Papoutsakis, E. Terry

1988-01-01

The net growth rate of bovine embryonic kidney cells in microcarrier bioreactor is the result of a variable death rate imposed on a cell culture trying to grow at a constant intrinsic growth rate. The death rate is a function of the agitation conditions in the system, and increases at higher agitation because of increasingly energetic interactions of the cell covered microcarriers with turbulent eddies in the fluid. At very low agitation rates bead-bead bridging becomes important; the large clumps formed by bridging can interact with larger eddies than single beads, leading to a higher death rate at low agitation. The growth and death rate were correlated with a dimensionless eddy number which compares eddy forces to the buoyant force on the bead.

Statistical Neurodynamics.

NASA Astrophysics Data System (ADS)

Paine, Gregory Harold

1982-03-01

The primary objective of the thesis is to explore the dynamical properties of small nerve networks by means of the methods of statistical mechanics. To this end, a general formalism is developed and applied to elementary groupings of model neurons which are driven by either constant (steady state) or nonconstant (nonsteady state) forces. Neuronal models described by a system of coupled, nonlinear, first-order, ordinary differential equations are considered. A linearized form of the neuronal equations is studied in detail. A Lagrange function corresponding to the linear neural network is constructed which, through a Legendre transformation, provides a constant of motion. By invoking the Maximum-Entropy Principle with the single integral of motion as a constraint, a probability distribution function for the network in a steady state can be obtained. The formalism is implemented for some simple networks driven by a constant force; accordingly, the analysis focuses on a study of fluctuations about the steady state. In particular, a network composed of N noninteracting neurons, termed Free Thinkers, is considered in detail, with a view to interpretation and numerical estimation of the Lagrange multiplier corresponding to the constant of motion. As an archetypical example of a net of interacting neurons, the classical neural oscillator, consisting of two mutually inhibitory neurons, is investigated. It is further shown that in the case of a network driven by a nonconstant force, the Maximum-Entropy Principle can be applied to determine a probability distribution functional describing the network in a nonsteady state. The above examples are reconsidered with nonconstant driving forces which produce small deviations from the steady state. Numerical studies are performed on simplified models of two physical systems: the starfish central nervous system and the mammalian olfactory bulb. Discussions are given as to how statistical neurodynamics can be used to gain a better understanding of the behavior of these systems.

A test method for determining adhesion forces and Hamaker constants of cementitious materials using atomic force microscopy

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

Lomboy, Gilson; Sundararajan, Sriram, E-mail: srirams@iastate.edu; Wang Kejin

2011-11-15

A method for determining Hamaker constant of cementitious materials is presented. The method involved sample preparation, measurement of adhesion force between the tested material and a silicon nitride probe using atomic force microscopy in dry air and in water, and calculating the Hamaker constant using appropriate contact mechanics models. The work of adhesion and Hamaker constant were computed from the pull-off forces using the Johnson-Kendall-Roberts and Derjagin-Muller-Toropov models. Reference materials with known Hamaker constants (mica, silica, calcite) and commercially available cementitious materials (Portland cement (PC), ground granulated blast furnace slag (GGBFS)) were studied. The Hamaker constants of the reference materialsmore » obtained are consistent with those published by previous researchers. The results indicate that PC has a higher Hamaker constant than GGBFS. The Hamaker constant of PC in water is close to the previously predicted value C{sub 3}S, which is attributed to short hydration time ({<=} 45 min) used in this study.« less

Noise-Enhanced Eversion Force Sense in Ankles With or Without Functional Instability.

PubMed

Ross, Scott E; Linens, Shelley W; Wright, Cynthia J; Arnold, Brent L

2015-08-01

Force sense impairments are associated with functional ankle instability. Stochastic resonance stimulation (SRS) may have implications for correcting these force sense deficits. To determine if SRS improved force sense. Case-control study. Research laboratory. Twelve people with functional ankle instability (age = 23 ± 3 years, height = 174 ± 8 cm, mass = 69 ± 10 kg) and 12 people with stable ankles (age = 22 ± 2 years, height = 170 ± 7 cm, mass = 64 ± 10 kg). The eversion force sense protocol required participants to reproduce a targeted muscle tension (10% of maximum voluntary isometric contraction). This protocol was assessed under SRSon and SRSoff (control) conditions. During SRSon, random subsensory mechanical noise was applied to the lower leg at a customized optimal intensity for each participant. Constant error, absolute error, and variable error measures quantified accuracy, overall performance, and consistency of force reproduction, respectively. With SRS, we observed main effects for force sense absolute error (SRSoff = 1.01 ± 0.67 N, SRSon = 0.69 ± 0.42 N) and variable error (SRSoff = 1.11 ± 0.64 N, SRSon = 0.78 ± 0.56 N) (P < .05). No other main effects or treatment-by-group interactions were found (P > .05). Although SRS reduced the overall magnitude (absolute error) and variability (variable error) of force sense errors, it had no effect on the directionality (constant error). Clinically, SRS may enhance muscle tension ability, which could have treatment implications for ankle stability.

Understanding the electron-phonon interaction in polar crystals: Perspective presented by the vibronic theory

NASA Astrophysics Data System (ADS)

Pishtshev, A.; Kristoffel, N.

2017-05-01

We outline our novel results relating to the physics of the electron-TO-phonon (el-TO-ph) interaction in a polar crystal. We explained why the el-TO-ph interaction becomes effectively strong in a ferroelectric, and showed how the electron density redistribution establishes favorable conditions for soft-behavior of the long-wavelength branch of the active TO vibration. In the context of the vibronic theory it has been demonstrated that at the macroscopic level the interaction of electrons with the polar zone-centre TO phonons can be associated with the internal long-range dipole forces. Also we elucidated a methodological issue of how local field effects are incorporated within the vibronic theory. These result provided not only substantial support for the vibronic mechanism of ferroelectricity but also presented direct evidence of equivalence between vibronic and the other lattice dynamics models. The corresponding comparison allowed us to introduce the original parametrization for constants of the vibronic interaction in terms of key material constants. The applicability of the suggested formula has been tested for a wide class of polar materials.

Evaluation of the binding interaction between bovine serum albumin and dimethyl fumarate, an anti-inflammatory drug by multispectroscopic methods

NASA Astrophysics Data System (ADS)

Jattinagoudar, Laxmi; Meti, Manjunath; Nandibewoor, Sharanappa; Chimatadar, Shivamurti

2016-03-01

The information of the quenching reaction of bovine serum albumin with dimethyl fumarate is obtained by multi-spectroscopic methods. The number of binding sites, n and binding constants, KA were determined at different temperatures. The effect of increasing temperature on Stern-Volmer quenching constants (KD) indicates that a dynamic quenching mechanism is involved in the interaction. The analysis of thermodynamic quantities namely, ∆H° and ∆S° suggested hydrophobic forces playing a major role in the interaction between dimethyl fumarate and bovine serum albumin. The binding site of dimethyl fumarate on bovine serum albumin was determined by displacement studies, using the site probes viz., warfarin, ibuprofen and digitoxin. The determination of magnitude of the distance of approach for molecular interactions between dimethyl fumarate and bovine serum albumin is calculated according to the theory of Förster energy transfer. The CD, 3D fluorescence spectra, synchronous fluorescence measurements and FT-IR spectral results were indicative of the change in secondary structure of the protein. The influence of some of the metal ions on the binding interaction was also studied.

Molecular Dynamics Simulations, Challenges and Opportunities: A Biologist's Prospective.

PubMed

Kumari, Indu; Sandhu, Padmani; Ahmed, Mushtaq; Akhter, Yusuf

2017-08-30

Molecular dynamics (MD) is a computational technique which is used to study biomolecules in virtual environment. Each of the constituent atoms represents a particle and hence the biomolecule embodies a multi-particle mechanical system analyzed within a simulation box during MD analysis. The potential energies of the atoms are explained by a mathematical expression consisting of different forces and space parameters. There are various software and force fields that have been developed for MD studies of the biomolecules. MD analysis has unravelled the various biological mechanisms (protein folding/unfolding, protein-small molecule interactions, protein-protein interactions, DNA/RNA-protein interactions, proteins embedded in membrane, lipid-lipid interactions, drug transport etc.) operating at the atomic and molecular levels. However, there are still some parameters including torsions in amino acids, carbohydrates (whose structure is extended and not well defined like that of proteins) and single stranded nucleic acids for which the force fields need further improvement, although there are several workers putting in constant efforts in these directions. The existing force fields are not efficient for studying the crowded environment inside the cells, since these interactions involve multiple factors in real time. Therefore, the improved force fields may provide the opportunities for their wider applications on the complex biosystems in diverse cellular conditions. In conclusion, the intervention of MD in the basic sciences involving interdisciplinary approaches will be helpful for understanding many fundamental biological and physiological processes at the molecular levels that may be further applied in various fields including biotechnology, fisheries, sustainable agriculture and biomedical research. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

Apparent dynamic contact angle of an advancing gas--liquid meniscus

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

Kalliadasis, S.; Chang, H.

1994-01-01

The steady motion of an advancing meniscus in a gas-filled capillary tube involves a delicate balance of capillary, viscous, and intermolecular forces. The limit of small capillary numbers Ca (dimensionless speeds) is analyzed here with a matched asymptotic analysis that links the outer capillary region to the precursor film in front of the meniscus through a lubricating film. The meniscus shape in the outer region is constructed and the apparent dynamic contact angle [Theta] that the meniscus forms with the solid surface is derived as a function of the capillary number, the capillary radius, and the Hamaker's constant for intermolecularmore » forces, under conditions of weak gas--solid interaction, which lead to fast spreading of the precursor film and weak intermolecular forces relative to viscous forces within the lubricating film. The dependence on intermolecular forces is very weak and the contact angle expression has a tight upper bound tan [Theta]=7.48 Ca[sup 1/3] for thick films, which is independent of the Hamaker constant. This upper bound is in very good agreement with existing experimental data for wetting fluids in any capillary and for partially wetting fluids in a prewetted capillary. Significant correction to the Ca[sup 1/3] dependence occurs only at very low Ca, where the intermolecular forces become more important and tan [Theta] diverges slightly from the above asymptotic behavior toward lower values.« less

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

Pal, Suresh, E-mail: ajay-phy@rediffmail.com; Tiwari, R. K.; Gupta, D. C.

In this paper, we present the expressions relating the inter atomic force constants like as bond-stretching force constant (α in N/m) and bond-bending force constant (β in N/m) for the binary (zinc blende structure) and ternary (chalcopyrite structure) semiconductors with the product of ionic charges (PIC) and crystal ionicity (f{sub i}). Interatomic force constants of these compounds exhibit a linear relationship; when plot a graph between Interatomic force constants and the nearest neighbor distance d (Å) with crystal ionicity (f{sub i}), but fall on different straight lines according to the product of ionic charges of these compounds. A fairly goodmore » agreement has been found between the observed and calculated values of the α and β for binary and ternary tetrahedral semiconductors.« less

Ab initio molecular orbital calculations on the associated complexes of lithium cyanide with ammonia

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

Mohandas, P.; Shivaglal, M.C.; Chandrasekhar, J.

Ab initio molecular orbital (MO) calculations with the 3-21G and 6-31G basis sets are carried out on a series of complexes of NH{sub 3} with Li{sup +}, C{triple_bond}N{sup -}, LiCN, and its isomer LiNC. The BSSE-corrected interaction energies, geometrical parameters, internal force constants, and harmonic vibrational frequencies are evaluated for 15 species. Complexes with trifurcated (C{sub 3v}) structures are calculated to be saddle points on the potential energy surfaces and have one imaginary frequency each. Calculated energies, geometrical parameters, internal force constants, and harmonic vibrational frequencies of the various species considered are discussed in terms of the nature of associationmore » of LiCN with ammonia. The vibrational frequencies of the relevant complexed species are compared with the experimental frequencies reported earlier for solutions of lithium cyanide in liquid ammonia. 40 refs., 1 fig., 4 tabs.« less

Vibrational Frequencies and Spectroscopic Constants for 1(sup 3)A' HNC and 1(sup 3)A' HOC+ from High-Accuracy Quartic Force Fields

NASA Technical Reports Server (NTRS)

Fortenberry, Ryan C.; Crawford, T. Daniel; Lee, Timothy J.

2014-01-01

The spectroscopic constants and vibrational frequencies for the 1(sup 3)A' states of HNC, DNC, HOC+, and DOC+ are computed and discussed in this work. The reliable CcCR quartic force field based on high-level coupled cluster ab initio quantum chemical computations is exclusively utilized to provide the anharmonic potential. Then, second order vibrational perturbation theory and vibrational configuration interaction methods are employed to treat the nuclear Schroedinger equation. Second-order perturbation theory is also employed to provide spectroscopic data for all molecules examined. The relationship between these molecules and the corresponding 1(sup 3)A' HCN and HCO+ isomers is further developed here. These data are applicable to laboratory studies involving formation of HNC and HOC+ as well as astronomical observations of chemically active astrophysical environments.

Theoretical prediction of the structural properties of uranium chalcogenides under high pressure

NASA Astrophysics Data System (ADS)

Kapoor, Shilpa; Yaduvanshi, Namrata; Singh, Sadhna

2018-05-01

Uranium chalcogenides crystallize in rock salt structure at normal condition and transform to Cesium Chloride structure at high pressure. We have investigated the transition pressure and volume drop of USe and UTe using three body potential model (TBIP). Present model includes long range Columbic, three body interaction forces and short range overlap forces operative up to next nearest neighbors. We have reported the phase transition pressure, relative volume collapses, the thermo physical properties such as molecular force constant (f), infrared absorption frequency (v0), Debye temperature (θD) and Gruneisen parameter (γ) of present chalcogenides and found that our results in general good agreement with experimental and other theoretical data.

Quantifying Tip-Sample Interactions in Vacuum Using Cantilever-Based Sensors: An Analysis

NASA Astrophysics Data System (ADS)

Dagdeviren, Omur E.; Zhou, Chao; Altman, Eric I.; Schwarz, Udo D.

2018-04-01

Atomic force microscopy is an analytical characterization method that is able to image a sample's surface topography at high resolution while simultaneously probing a variety of different sample properties. Such properties include tip-sample interactions, the local measurement of which has gained much popularity in recent years. To this end, either the oscillation frequency or the oscillation amplitude and phase of the vibrating force-sensing cantilever are recorded as a function of tip-sample distance and subsequently converted into quantitative values for the force or interaction potential. Here, we theoretically and experimentally show that the force law obtained from such data acquired under vacuum conditions using the most commonly applied methods may deviate more than previously assumed from the actual interaction when the oscillation amplitude of the probe is of the order of the decay length of the force near the surface, which may result in a non-negligible error if correct absolute values are of importance. Caused by approximations made in the development of the mathematical reconstruction procedures, the related inaccuracies can be effectively suppressed by using oscillation amplitudes sufficiently larger than the decay length. To facilitate efficient data acquisition, we propose a technique that includes modulating the drive amplitude at a constant height from the surface while monitoring the oscillation amplitude and phase. Ultimately, such an amplitude-sweep-based force spectroscopy enables shorter data acquisition times and increased accuracy for quantitative chemical characterization compared to standard approaches that vary the tip-sample distance. An additional advantage is that since no feedback loop is active while executing the amplitude sweep, the force can be consistently recovered deep into the repulsive regime.

Interaction of the dietary pigment curcumin with hemoglobin: energetics of the complexation.

PubMed

Basu, Anirban; Kumar, Gopinatha Suresh

2014-08-01

Thermodynamics of the interaction of the chemotherapeutic and chemopreventive dietary pigment, curcumin, with hemoglobin was studied by isothermal titration calorimetry. The binding was characterized to be exothermic. At 293.15 K, the equilibrium constant for curcumin-Hb complexation was found to be (4.88 ± 0.06) × 10(5) M(-1). The binding stoichiometry was calculated to be 1.08 ± 0.05, confirming a 1:1 complexation. The binding was driven by a large negative standard molar enthalpy change (ΔH(0) = -118.45 ± 0.05 kJ mol(-1)) and an unfavorable standard molar entropy change (TΔS(0) = -86.53 ± 0.01 kJ mol(-1)) at 293.15 K. Increasing the temperature favoured the binding, and the magnitude of the negative standard molar heat capacity change suggested the involvement of significant hydrophobic forces in the binding process. With increasing salt concentration, the magnitude of the equilibrium constant decreased slightly; and the complexation mostly involved non-polyelectrolytic forces contributing about 92-94% of the standard molar Gibbs energy change. DSC studies revealed that curcumin binding caused a partial unfolding of the protein.

Evaluation of solvation free energies for small molecules with the AMOEBA polarizable force field

PubMed Central

Mohamed, Noor Asidah; Bradshaw, Richard T.

2016-01-01

The effects of electronic polarization in biomolecular interactions will differ depending on the local dielectric constant of the environment, such as in solvent, DNA, proteins, and membranes. Here the performance of the AMOEBA polarizable force field is evaluated under nonaqueous conditions by calculating the solvation free energies of small molecules in four common organic solvents. Results are compared with experimental data and equivalent simulations performed with the GAFF pairwise‐additive force field. Although AMOEBA results give mean errors close to “chemical accuracy,” GAFF performs surprisingly well, with statistically significantly more accurate results than AMOEBA in some solvents. However, for both models, free energies calculated in chloroform show worst agreement to experiment and individual solutes are consistently poor performers, suggesting non‐potential‐specific errors also contribute to inaccuracy. Scope for the improvement of both potentials remains limited by the lack of high quality experimental data across multiple solvents, particularly those of high dielectric constant. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. PMID:27757978

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.

Influence of sliding friction on leveling force of superelastic NiTi arch wire: A computational analysis

NASA Astrophysics Data System (ADS)

Razali, M. F.; Mahmud, A. S.; Mokhtar, N.; Abdullah, J.

2017-10-01

This study investigated the influence of sliding friction toward the effective force of superelastic NiTi arch wire applied in orthodontic bracing for tooth leveling. A three-dimensional finite-element model integrated with superelastic subroutine and contact interaction was used to predict the contribution of friction on force-deflection curve of NiTi wire in three brackets bending configuration. It was found that the friction between the wire and the bracket increased proportionally as a function of wire deflection, thus transforming the constant force characteristic of NiTi material into a slope. The highest magnitude of sliding friction was measured to be 3.1 N and 2.2 N with respect to the activation and deactivation of the arch wire.

In vitro study on binding interaction of quinapril with bovine serum albumin (BSA) using multi-spectroscopic and molecular docking methods.

PubMed

Shi, Jie-Hua; Pan, Dong-Qi; Jiang, Min; Liu, Ting-Ting; Wang, Qi

2017-08-01

The binding interaction between quinapril (QNPL) and bovine serum albumin (BSA) in vitro has been investigated using UV absorption spectroscopy, steady-state fluorescence spectroscopic, synchronous fluorescence spectroscopy, 3D fluorescence spectroscopy, Fourier transform infrared spectroscopy, circular dichroism, and molecular docking methods for obtaining the binding information of QNPL with BSA. The experimental results confirm that the quenching mechanism of the intrinsic fluorescence of BSA induced by QNPL is static quenching based on the decrease in the quenching constants of BSA in the presence of QNPL with the increase in temperature and the quenching rates of BSA larger than 10 10  L mol -1  s -1 , indicating forming QNPL-BSA complex through the intermolecular binding interaction. The binding constant for the QNPL-BSA complex is in the order of 10 5  M -1 , indicating there is stronger binding interaction of QNPL with BSA. The analysis of thermodynamic parameters together with molecular docking study reveal that the main binding forces in the binding process of QNPL with BSA are van der Waal's forces and hydrogen bonding interaction. And, the binding interaction of BSA with QNPL is an enthalpy-driven process. Based on Förster resonance energy transfer, the binding distance between QNPL and BSA is calculated to be 2.76 nm. The results of the competitive binding experiments and molecular docking confirm that QNPL binds to sub-domain IIA (site I) of BSA. It is confirmed there is a slight change in the conformation of BSA after binding QNPL, but BSA still retains its secondary structure α-helicity.

Interaction Forces and Aggregation Rates of Colloidal Latex Particles in the Presence of Monovalent Counterions.

PubMed

Montes Ruiz-Cabello, F Javier; Trefalt, Gregor; Oncsik, Tamas; Szilagyi, Istvan; Maroni, Plinio; Borkovec, Michal

2015-06-25

Force profiles and aggregation rates involving positively and negatively charged polystyrene latex particles are investigated in monovalent electrolyte solutions, whereby the counterions are varied within the Hofmeister series. The force measurements are carried out with the colloidal probe technique, which is based on the atomic force microscope (AFM), while the aggregation rates are measured with time-resolved multiangle light scattering. The interaction force profiles cannot be described by classical DLVO theory, but an additional attractive short-ranged force must be included. An exponential force profile with a decay length of about 0.5 nm is consistent with the measured forces. Furthermore, the Hamaker constants extracted from the measured force profiles are substantially smaller than the theoretical values calculated from dielectric spectra. The small surface roughness of the latex particles (below 1 nm) is probably responsible for this deviation. Based on the measured force profiles, the aggregation rates can be predicted without adjustable parameters. The measured absolute aggregation rates in the fast regime are somewhat lower than the calculated ones. The critical coagulation concentration (CCC) agrees well with the experiment, including the respective shifts of the CCC within the Hofmeister series. These shifts are particularly pronounced for the positively charged particles. However, the consideration of the additional attractive short-ranged force is essential to quantify these shifts correctly. In the slow regime, the calculated rates are substantially smaller than the experimental ones. This disagreement is probably related to surface charge heterogeneities.

Base units of the SI, fundamental constants and modern quantum physics.

PubMed

Bordé, Christian J

2005-09-15

Over the past 40 years, a number of discoveries in quantum physics have completely transformed our vision of fundamental metrology. This revolution starts with the frequency stabilization of lasers using saturation spectroscopy and the redefinition of the metre by fixing the velocity of light c. Today, the trend is to redefine all SI base units from fundamental constants and we discuss strategies to achieve this goal. We first consider a kinematical frame, in which fundamental constants with a dimension, such as the speed of light c, the Planck constant h, the Boltzmann constant k(B) or the electron mass m(e) can be used to connect and redefine base units. The various interaction forces of nature are then introduced in a dynamical frame, where they are completely characterized by dimensionless coupling constants such as the fine structure constant alpha or its gravitational analogue alpha(G). This point is discussed by rewriting the Maxwell and Dirac equations with new force fields and these coupling constants. We describe and stress the importance of various quantum effects leading to the advent of this new quantum metrology. In the second part of the paper, we present the status of the seven base units and the prospects of their possible redefinitions from fundamental constants in an experimental perspective. The two parts can be read independently and they point to these same conclusions concerning the redefinitions of base units. The concept of rest mass is directly related to the Compton frequency of a body, which is precisely what is measured by the watt balance. The conversion factor between mass and frequency is the Planck constant, which could therefore be fixed in a realistic and consistent new definition of the kilogram based on its Compton frequency. We discuss also how the Boltzmann constant could be better determined and fixed to replace the present definition of the kelvin.

Mechanisms underlying rhythmic locomotion: body–fluid interaction in undulatory swimming

PubMed Central

Chen, J.; Friesen, W. O.; Iwasaki, T.

2011-01-01

Swimming of fish and other animals results from interactions of rhythmic body movements with the surrounding fluid. This paper develops a model for the body–fluid interaction in undulatory swimming of leeches, where the body is represented by a chain of rigid links and the hydrodynamic force model is based on resistive and reactive force theories. The drag and added-mass coefficients for the fluid force model were determined from experimental data of kinematic variables during intact swimming, measured through video recording and image processing. Parameter optimizations to minimize errors in simulated model behaviors revealed that the resistive force is dominant, and a simple static function of relative velocity captures the essence of hydrodynamic forces acting on the body. The model thus developed, together with the experimental kinematic data, allows us to investigate temporal and spatial (along the body) distributions of muscle actuation, body curvature, hydrodynamic thrust and drag, muscle power supply and energy dissipation into the fluid. We have found that: (1) thrust is generated continuously along the body with increasing magnitude toward the tail, (2) drag is nearly constant along the body, (3) muscle actuation waves travel two or three times faster than the body curvature waves and (4) energy for swimming is supplied primarily by the mid-body muscles, transmitted through the body in the form of elastic energy, and dissipated into the water near the tail. PMID:21270304

Nature of Driving Force for Protein Folding: A Result From Analyzing the Statistical Potential

NASA Astrophysics Data System (ADS)

Li, Hao; Tang, Chao; Wingreen, Ned S.

1997-07-01

In a statistical approach to protein structure analysis, Miyazawa and Jernigan derived a 20×20 matrix of inter-residue contact energies between different types of amino acids. Using the method of eigenvalue decomposition, we find that the Miyazawa-Jernigan matrix can be accurately reconstructed from its first two principal component vectors as Mij = C0+C1\\(qi+qj\\)+C2qiqj, with constant C's, and 20 q values associated with the 20 amino acids. This regularity is due to hydrophobic interactions and a force of demixing, the latter obeying Hildebrand's solubility theory of simple liquids.

Electromagnetic induction pump for pumping liquid metals and other conductive liquids

DOEpatents

Smither, R.K.

1993-05-11

An electromagnetic induction pump is described in which an electrically conductive liquid is made to flow by means of a force created by interaction of a permanent magnetic field and a DC current. The pump achieves high efficiency through combination of: powerful permanent magnet materials which provide a high strength field that is uniform and constant; steel tubing formed into a coil which is constructed to carry conducting liquids with minimal electrical resistance and heat; and application of a voltage to induce a DC current which continuously produces a force in the direction of the desired flow.

Electromagnetic induction pump for pumping liquid metals and other conductive liquids

DOEpatents

Smither, Robert K.

1993-01-01

An electromagnetic induction pump in which an electrically conductive liquid is made to flow by means of a force created by interaction of a permanent magnetic field and a DC current. The pump achieves high efficiency through combination of: powerful permanent magnet materials which provide a high strength field that is uniform and constant; steel tubing formed into a coil which is constructed to carry conducting liquids with minimal electrical resistance and heat; and application of a voltage to induce a DC current which continuously produces a force in the direction of the desired flow.

Interdroplet attractive forces in AOT water-in-oil microemulsions formed in subcritical and supercritical solvents

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

Tingey, J.M.; Fulton, J.L.; Smith, R.D.

1990-03-08

The van der Waals attractive interactions between aqueous droplets in water-in-oil type microemulsions have been investigated for a range of continuous-phase solvents including the alkanes from methane to isooctane and the noble gases, krypton and xenon. Hamaker constants for water droplets with surfactant shells of the sodium bis(2-ethylhexyl) sulfosuccinate (AOT) in subcritical and supercritical solvents were calculated by using Lifshitz theory and the resulting interaction potential calculations qualitatively account for many features of the phase behavior of these systems.

Supramolecular structures for determination and identification of the bond lengths in novel uranyl complexes from their infrared spectra

NASA Astrophysics Data System (ADS)

El-Sonbati, A. Z.; Diab, M. A.; Morgan, Sh. M.; Seyam, H. A.

2018-02-01

Novel dioxouranium (VI) heterochelates with neutral bidentate compounds (Ln) have been synthesized. The ligands and the heterochelates [UO2(Ln)2(O2NO)2] were confirmed and characterized by elemental analysis, 1H NMR, UV.-Vis, IR, mass spectroscopy, X-ray diffraction and thermogravimetric analysis (TGA). IR spectral data suggest that the molecules of the Schiff base are coordinated to the central uranium atom (ON donor). The nitrato groups are coordinated as bidentate ligands. The thermodynamic parameters were calculated using Coats-Redfern and Horowitz-Metzger methods. The ligands (Ln) and their complexes (1-3) showed the υ3 frequency of UO22+ has been shown to be an excellent molecular probe for studying the coordinating power of the ligands. The values of υ3 of the prepared complexes containing UO22+ were successfully used to calculate the force constant, FUO (1n 10-8N/Å) and the bond length RUO (Å) of the Usbnd O bond. A strategy based upon both theoretical and experimental investigations has been adopted. The theoretical aspects are described in terms of the well-known theory of 5d-4f transitions. Wilson's, matrix method, Badger's formula, and Jones and El-Sonbati equations were used to calculate the Usbnd O bond distances from the values of the stretching and interaction force constants. The most probable correlation between Usbnd O force constant to Usbnd O bond distance were satisfactorily discussed in term of Badger's rule and the equations suggested by Jones and El-Sonbati. The effect of Hammett's constant is also discussed.

FT-IR, FT-FIR and computerized Raman studies of the vibrational spectra and structure of ethylene complexes.

NASA Astrophysics Data System (ADS)

Mink, J.; Gal, M.; Goggin, P. L.; Spencer, J. L.

1986-03-01

Skeletal modes of [M(C 2H 4) 3] (where M=Ni(O) or Pt(O)), and [Pt(C 2H 4Cl 3][NBu 4] have been measured and assigned. A new model for the normal coordinate treament of π-complexes has been adopted to calculate metal—ligand force constants. The Pt-ehtylene stretching force constants were 1.66, and 2.54 Ncm -1, and the Pt-ehtylene tilting force constants were 2.04, and 2.84 Ncm -1 for [Pt(C 2H 4) 3], and [Pt(C 2H 4)Cl 3] -1 respectively. These force constants suggest that the π-bonding dominates for tris(ethylene)platinum but that σ- and π-bonding are of almost equal importance for the Zeise's salt analogue. The CC valence force constants of chemisorbed ehtylene suggest that C is rehybridised nearly to sp 3 on Ni(lll) and Pt(lll) surfaces but not on Pd(lll). The surface-ehtylene stretching force constants indicate that the bond strengths are in the order Pt>Ni>>Pd.

Studies on the interactions of 3,6-diaminoacridine derivatives with human serum albumin by fluorescence spectroscopy.

PubMed

Gökoğlu, Elmas; Kıpçak, Fulya; Seferoğlu, Zeynel

2014-11-01

This study reports the preparation and investigation of the modes of binding of the two symmetric 3,6-diaminoacridine derivatives obtained from proflavine, which are 3,6-diphenoxycarbonyl aminoacridine and 3,6-diethoxycarbonyl aminoacridine to human serum albumin (HSA). The interaction of HSA with the derivatives was investigated using fluorescence quenching and ultraviolet-visible absorption spectra at pH 7.2 and different temperatures. The results suggest that the derivatives used can interact strongly with HSA and are the formation of HSA-derivative complexes and hydrophobic interactions as the predominant intermolecular forces in stabilizing for each complex. The Stern-Volmer quenching constants, binding constants, binding sites and corresponding thermodynamic parameters ΔH, ΔS and ΔG were calculated at different temperatures. The binding distance (r) ~ 3 nm between the donor (HSA) and acceptors (3,6-diethoxycarbonyl aminoacridine, 3,6-diphenoxycarbonyl aminoacridine and proflavine) was obtained according to Förster's non-radiative energy transfer theory. Moreover, the limit of detection and limit of quantification of derivatives were calculated in the presence of albumin. Copyright © 2014 John Wiley & Sons, Ltd.

Interaction of an anticancer peptide fragment of azurin with p53 and its isolated domains studied by atomic force spectroscopy.

PubMed

Bizzarri, Anna Rita; Santini, Simona; Coppari, Emilia; Bucciantini, Monica; Di Agostino, Silvia; Yamada, Tohru; Beattie, Craig W; Cannistraro, Salvatore

2011-01-01

p28 is a 28-amino acid peptide fragment of the cupredoxin azurin derived from Pseudomonas aeruginosa that preferentially penetrates cancerous cells and arrests their proliferation in vitro and in vivo. Its antitumor activity reportedly arises from post-translational stabilization of the tumor suppressor p53 normally downregulated by the binding of several ubiquitin ligases. This would require p28 to specifically bind to p53 to inhibit specific ligases from initiating proteosome-mediated degradation. In this study, atomic force spectroscopy, a nanotechnological approach, was used to investigate the interaction of p28 with full-length p53 and its isolated domains at the single molecule level. Analysis of the unbinding forces and the dissociation rate constant suggest that p28 forms a stable complex with the DNA-binding domain of p53, inhibiting the binding of ubiquitin ligases other than Mdm2 to reduce proteasomal degradation of p53.

Interaction of an anticancer peptide fragment of azurin with p53 and its isolated domains studied by atomic force spectroscopy

PubMed Central

Bizzarri, Anna Rita; Santini, Simona; Coppari, Emilia; Bucciantini, Monica; Di Agostino, Silvia; Yamada, Tohru; Beattie, Craig W; Cannistraro, Salvatore

2011-01-01

p28 is a 28-amino acid peptide fragment of the cupredoxin azurin derived from Pseudomonas aeruginosa that preferentially penetrates cancerous cells and arrests their proliferation in vitro and in vivo. Its antitumor activity reportedly arises from post-translational stabilization of the tumor suppressor p53 normally downregulated by the binding of several ubiquitin ligases. This would require p28 to specifically bind to p53 to inhibit specific ligases from initiating proteosome-mediated degradation. In this study, atomic force spectroscopy, a nanotechnological approach, was used to investigate the interaction of p28 with full-length p53 and its isolated domains at the single molecule level. Analysis of the unbinding forces and the dissociation rate constant suggest that p28 forms a stable complex with the DNA-binding domain of p53, inhibiting the binding of ubiquitin ligases other than Mdm2 to reduce proteasomal degradation of p53. PMID:22162658

Three-dimensional scanning force/tunneling spectroscopy at room temperature.

PubMed

Sugimoto, Yoshiaki; Ueda, Keiichi; Abe, Masayuki; Morita, Seizo

2012-02-29

We simultaneously measured the force and tunneling current in three-dimensional (3D) space on the Si(111)-(7 × 7) surface using scanning force/tunneling microscopy at room temperature. The observables, the frequency shift and the time-averaged tunneling current were converted to the physical quantities of interest, i.e. the interaction force and the instantaneous tunneling current. Using the same tip, the local density of states (LDOS) was mapped on the same surface area at constant height by measuring the time-averaged tunneling current as a function of the bias voltage at every lateral position. LDOS images at negative sample voltages indicate that the tip apex is covered with Si atoms, which is consistent with the Si-Si covalent bonding mechanism for AFM imaging. A measurement technique for 3D force/current mapping and LDOS imaging on the equivalent surface area using the same tip was thus demonstrated.

Resolving DNA-ligand intercalation in the entropic stretching regime

NASA Astrophysics Data System (ADS)

Almaqwashi, Ali A.

Single molecule studies of DNA intercalation are typically conducted by applying stretching forces to obtain force-dependent DNA elongation measurements. The zero-force properties of DNA intercalation are determined by equilibrium and kinetic force-analysis. However, the applied stretching forces that are above the entropic regime (>5 pN) prevent DNA-DNA contact which may eliminate competitive DNA-ligand interactions. In particular, it is noted that cationic mono-intercalators investigated by single molecule force spectroscopy are mostly found to intercalate DNA with single rate, while bulk studies reported additional slower rates. Here, a proposed framework quantifies DNA intercalation by cationic ligands in competition with relatively rapid kinetic DNA-ligand aggregation. At a constant applied force in the entropic stretching regime, the analysis illustrates that DNA intercalation would be measurably optimized only within a narrow range of low ligand concentrations. As DNA intercalators are considered for potential DNA-targeted therapeutics, this analysis provides insights in tuning ligand concertation to maximize therapeutics efficiency.

A 3-RSR Haptic Wearable Device for Rendering Fingertip Contact Forces.

PubMed

Leonardis, Daniele; Solazzi, Massimiliano; Bortone, Ilaria; Frisoli, Antonio

2017-01-01

A novel wearable haptic device for modulating contact forces at the fingertip is presented. Rendering of forces by skin deformation in three degrees of freedom (DoF), with contact-no contact capabilities, was implemented through rigid parallel kinematics. The novel asymmetrical three revolute-spherical-revolute (3-RSR) configuration allowed compact dimensions with minimum encumbrance of the hand workspace. The device was designed to render constant to low frequency deformation of the fingerpad in three DoF, combining light weight with relatively high output forces. A differential method for solving the non-trivial inverse kinematics is proposed and implemented in real time for controlling the device. The first experimental activity evaluated discrimination of different fingerpad stretch directions in a group of five subjects. The second experiment, enrolling 19 subjects, evaluated cutaneous feedback provided in a virtual pick-and-place manipulation task. Stiffness of the fingerpad plus device was measured and used to calibrate the physics of the virtual environment. The third experiment with 10 subjects evaluated interaction forces in a virtual lift-and-hold task. Although with different performance in the two manipulation experiments, overall results show that participants better controlled interaction forces when the cutaneous feedback was active, with significant differences between the visual and visuo-haptic experimental conditions.

Telescopic nanotube device for hot nanolithography

DOEpatents

Popescu, Adrian; Woods, Lilia M

2014-12-30

A device for maintaining a constant tip-surface distance for producing nanolithography patterns on a surface using a telescopic nanotube for hot nanolithography. An outer nanotube is attached to an AFM cantilever opposite a support end. An inner nanotube is telescopically disposed within the outer nanotube. The tip of the inner nanotube is heated to a sufficiently high temperature and brought in the vicinity of the surface. Heat is transmitted to the surface for thermal imprinting. Because the inner tube moves telescopically along the outer nanotube axis, a tip-surface distance is maintained constant due to the vdW force interaction, which in turn eliminates the need of an active feedback loop.

The equation of motion for a radiating charged particle without self-interaction term

NASA Astrophysics Data System (ADS)

Herrera, L.

1990-03-01

The motion of a radiating charged particle is studied from the point of view of relativistic classical mechanics. Thus, the resulting equation of motion emerges from equating the total rate of change of momentum to the external force, without the introduction of a “self-force” term. Doing so, one is forced to abandon either one, or both, of the following restrictions: (a) the external force is non-dissipative, (b) the proper mass of the particle is constant. By abandoning (a) we obtain the Mo and Papas equation of motion, whereas allowing variations in the proper mass one is led, uniquely, to the Bonnor equation. A new equation of motion is proposed by abandoning both (a) and (b).

van der Waals torque and force between dielectrically anisotropic layered media.

PubMed

Lu, Bing-Sui; Podgornik, Rudolf

2016-07-28

We analyse van der Waals interactions between a pair of dielectrically anisotropic plane-layered media interacting across a dielectrically isotropic solvent medium. We develop a general formalism based on transfer matrices to investigate the van der Waals torque and force in the limit of weak birefringence and dielectric matching between the ordinary axes of the anisotropic layers and the solvent. We apply this formalism to study the following systems: (i) a pair of single anisotropic layers, (ii) a single anisotropic layer interacting with a multilayered slab consisting of alternating anisotropic and isotropic layers, and (iii) a pair of multilayered slabs each consisting of alternating anisotropic and isotropic layers, looking at the cases where the optic axes lie parallel and/or perpendicular to the plane of the layers. For the first case, the optic axes of the oppositely facing anisotropic layers of the two interacting slabs generally possess an angular mismatch, and within each multilayered slab the optic axes may either be the same or undergo constant angular increments across the anisotropic layers. In particular, we examine how the behaviors of the van der Waals torque and force can be "tuned" by adjusting the layer thicknesses, the relative angular increment within each slab, and the angular mismatch between the slabs.

Drive-amplitude-modulation atomic force microscopy: From vacuum to liquids

PubMed Central

Jaafar, Miriam; Cuenca, Mariano; Melcher, John; Raman, Arvind

2012-01-01

Summary We introduce drive-amplitude-modulation atomic force microscopy as a dynamic mode with outstanding performance in all environments from vacuum to liquids. As with frequency modulation, the new mode follows a feedback scheme with two nested loops: The first keeps the cantilever oscillation amplitude constant by regulating the driving force, and the second uses the driving force as the feedback variable for topography. Additionally, a phase-locked loop can be used as a parallel feedback allowing separation of the conservative and nonconservative interactions. We describe the basis of this mode and present some examples of its performance in three different environments. Drive-amplutide modulation is a very stable, intuitive and easy to use mode that is free of the feedback instability associated with the noncontact-to-contact transition that occurs in the frequency-modulation mode. PMID:22563531

Interaction between a railway track and uniformly moving tandem wheels

NASA Astrophysics Data System (ADS)

Belotserkovskiy, P. M.

2006-12-01

Interaction among loaded wheels via railway track is studied. The vertical parametric oscillations of an infinite row of identical equally spaced wheels, bearing constant load and uniformly moving over a railway track, are calculated by means of Fourier series technique. If the distance between two consecutive wheels is big enough, then one can disregard their interaction via the railway track and consider every wheel as a single one. In this case, however, the Fourier series technique represents an appropriate computation time-saving approximation to a Fourier integral transformation technique that describes the oscillations of a single moving wheel. Two schemes are considered. In the first scheme, every wheel bears the same load. In the second one, consecutive wheels bear contrarily directed loads of the same magnitude. The second scheme leads to simpler calculations and so is recommended to model the wheel-track interaction. The railway track periodicity due to sleeper spacing is taken into account. Each period is the track segment between two adjacent sleepers. A partial differential equation with constant coefficients governs the vertical oscillations of each segment. Boundary conditions bind the oscillations of two neighbour segments and provide periodicity to the track. The shear deformation in the rail cross-section strongly influences the parametric oscillations. It also causes discontinuity of the rail centre-line slope at any point, where a concentrated transverse force is applied. Therefore, Timoshenko beam properties with respect to the topic of this paper are discussed. Interaction between a railway track and a bogie moving at moderate speed is studied. The study points to influence of the bogie frame oscillations on variation in the wheel-rail contact force over the sleeper span. The simplified bogie model considered includes only the primary suspension. A static load applied to the bogie frame centre presents the vehicle body.

Flocculation of deformable emulsion droplets. 2: Interaction energy

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

Petsev, D.N.; Denkov, N.D.; Kralchevsky, P.A.

1995-12-01

The effect of different factors (drop radius, interfacial tension, Hamaker constant, electrolyte, micellar concentrations, etc.) on the interaction energy of emulsion droplets is studied theoretically. It is demonstrated that the deformation of the colliding droplets considerably affects the interaction energy. The contributions of the electrostatic, van der Waals, depletion, steric, and oscillatory surface forces, as well as for the surface stretching and bending energies, are estimated and discussed. The calculations show that the droplets interact as nondeformed spheres when the attractive interactions are weak. At stronger attractions an equilibrium plane parallel film is formed between the droplets, corresponding to minimummore » interaction energy of the system. For droplets in concentrated micellar surfactant solutions the oscillatory surface forces become operative and one can observe several minima of the energy surface,each corresponding to a metastable state with a different number of micellar layers inside the film formed between the droplets. The present theoretical analysis can find applications in predicting the behavior and stability of miniemulsions (containing micrometer and submicrometer droplets), as well as in interpretation of data obtained by light scattering, phase behavior, rheological and osmotic pressure measurements, etc.« less

Atomic force microscopy based nanoassay: a new method to study α-Synuclein-dopamine bioaffinity interactions

NASA Astrophysics Data System (ADS)

Corvaglia, Stefania; Sanavio, Barbara; Sorce, Barbara; Bosco, Alessandro; Sabella, Stefania; Pompa, Pierpaolo; Scoles, Giacinto; Casalis, Loredana

2015-03-01

Intrinsically Disordered Proteins (IDPs) are characterized by the lack of well-defined 3-D structure and show high conformational plasticity. For this reason, they are a strong challenge for the traditional characterization of structure, supramolecular assembly and biorecognition phenomena. We show here how the fine tuning of protein orientation on a surface turns useful in the reliable testing of biorecognition interactions of IDPs, in particular α-Synuclein. We exploited atomic force microscopy (AFM) for the selective, nanoscale confinement of α-Synuclein on gold to study the early stages of α-Synuclein aggregation and the effect of small molecules, like dopamine, on the aggregation process. Capitalizing on the high sensitivity of AFM topographic height measurements we determined, for the first time in the literature, the dissociation constant of dopamine- α-Synuclein adducts.

Atomic force microscopy based nanoassay: a new method to study α-Synuclein-dopamine bioaffinity interactions

NASA Astrophysics Data System (ADS)

Corvaglia, Stefania; Sanavio, Barbara; Hong Enriquez, Rolando P.; Sorce, Barbara; Bosco, Alessandro; Scaini, Denis; Sabella, Stefania; Pompa, Pier Paolo; Scoles, Giacinto; Casalis, Loredana

2014-06-01

Intrinsically Disordered Proteins (IDPs) are characterized by the lack of well-defined 3-D structure and show high conformational plasticity. For this reason, they are a strong challenge for the traditional characterization of structure, supramolecular assembly and biorecognition phenomena. We show here how the fine tuning of protein orientation on a surface turns useful in the reliable testing of biorecognition interactions of IDPs, in particular α-Synuclein. We exploited atomic force microscopy (AFM) for the selective, nanoscale confinement of α-Synuclein on gold to study the early stages of α-Synuclein aggregation and the effect of small molecules, like dopamine, on the aggregation process. Capitalizing on the high sensitivity of AFM topographic height measurements we determined, for the first time in the literature, the dissociation constant of dopamine-α-Synuclein adducts.

Interaction of post-stroke voluntary effort and functional neuromuscular electrical stimulation

PubMed Central

Makowski, Nathaniel; Knutson, Jayme; Chae, John; Crago, Patrick

2012-01-01

Functional Electrical Stimulation (FES) may be able to augment functional arm and hand movement after stroke. Post-stroke neuroprostheses that incorporate voluntary effort and FES to produce the desired movement need to consider how the forces generated by voluntary effort and FES combine together, even in the same muscle, in order to provide an appropriate level of stimulation to elicit the desired assistive force. The goal of this study was to determine if the force produced by voluntary effort and FES add together independently of effort, or if the increment in force is dependent on the level of voluntary effort. Isometric force matching tasks were performed under different combinations of voluntary effort and electrical stimulation. Participants reached a steady level of force and while attempting to maintain a constant effort level, FES was applied to augment the force. Results indicate that the increment in force produced by FES decreases as the level of initial voluntary effort increases. Potential mechanisms causing the change in force output are proposed, but the relative contribution of each mechanism is unknown. PMID:23516086

Non-invasive determination of external forces in vortex-pair-cylinder interactions

NASA Astrophysics Data System (ADS)

Hartmann, D.; Schröder, W.; Shashikanth, B. N.

2012-06-01

Expressions for the conserved linear and angular momenta of a dynamically coupled fluid + solid system are derived. Based on the knowledge of the flow velocity field, these expressions allow the determination of the external forces exerted on a body moving in the fluid such as, e.g., swimming fish. The verification of the derived conserved quantities is done numerically. The interaction of a vortex pair with a circular cylinder in various configurations of motions representing a generic test case for a dynamically coupled fluid + solid system is investigated in a weakly compressible Navier-Stokes setting using a Cartesian cut-cell method, i.e., the moving circular cylinder is represented by cut cells on a moving mesh. The objectives of this study are twofold. The first objective is to show the robustness of the derived expressions for the conserved linear and angular momenta with respect to bounded and discrete data sets. The second objective is to study the coupled dynamics of the vortex pair and a neutrally buoyant cylinder free to move in response to the fluid stresses exerted on its surface. A comparison of the vortex-body interaction with the case of a fixed circular cylinder evidences significant differences in the vortex dynamics. When the cylinder is fixed strong secondary vorticity is generated resulting in a repeating process between the primary vortex pair and the cylinder. In the neutrally buoyant cylinder case, a stable structure consisting of the primary vortex pair and secondary vorticity shear layers stays attached to the moving cylinder. In addition to these fundamental cases, the vortex-pair-cylinder interaction is studied for locomotion at constant speed and locomotion at constant thrust. It is shown that a similar vortex structure like in the neutrally buoyant cylinder case is obtained when the cylinder moves away from the approaching vortex pair at a constant speed smaller than the vortex pair translational velocity. Finally, the idealized symmetric settings are complemented by an asymmetric interaction of a vortex pair and a cylinder. This case is discussed for a fixed and a neutrally buoyant cylinder to show the validity of the derived relations for multi-dimensional body dynamics.

Near-field deformation of a liquid interface by atomic force microscopy.

PubMed

Mortagne, C; Chireux, V; Ledesma-Alonso, R; Ogier, M; Risso, F; Ondarçuhu, T; Legendre, D; Tordjeman, Ph

2017-07-01

We experiment the interaction between a liquid puddle and a spherical probe by Atomic Force Microscopy (AFM) for a probe radius R ranging from 10 nm to 30 μm. We have developed a new experimental setup by coupling an AFM with a high-speed camera and an inverted optical microscope. Interaction force-distance curves (in contact mode) and frequency shift-distance curves (in frequency modulation mode) are measured for different bulk model liquids for which the probe-liquid Hamaker constant H_{pl} is known. The experimental results, analyzed in the frame of the theoretical model developed in Phys. Rev. Lett. 108, 106104 (2012)PRLTAO0031-900710.1103/PhysRevLett.108.106104 and Phys. Rev. E 85, 061602 (2012)PLEEE81539-375510.1103/PhysRevE.85.061602, allow to determine the "jump-to-contact" critical distance d_{min} below which the liquid jumps and wets the probe. Comparison between theory and experiments shows that the probe-liquid interaction at nanoscale is controlled by the liquid interface deformation. This work shows a very good agreement between the theoretical model and the experiments and paves the way to experimental studies of liquids at the nanoscale.

Near-field deformation of a liquid interface by atomic force microscopy

NASA Astrophysics Data System (ADS)

Mortagne, C.; Chireux, V.; Ledesma-Alonso, R.; Ogier, M.; Risso, F.; Ondarçuhu, T.; Legendre, D.; Tordjeman, Ph.

2017-07-01

We experiment the interaction between a liquid puddle and a spherical probe by Atomic Force Microscopy (AFM) for a probe radius R ranging from 10 nm to 30 μ m . We have developed a new experimental setup by coupling an AFM with a high-speed camera and an inverted optical microscope. Interaction force-distance curves (in contact mode) and frequency shift-distance curves (in frequency modulation mode) are measured for different bulk model liquids for which the probe-liquid Hamaker constant Hp l is known. The experimental results, analyzed in the frame of the theoretical model developed in Phys. Rev. Lett. 108, 106104 (2012), 10.1103/PhysRevLett.108.106104 and Phys. Rev. E 85, 061602 (2012), 10.1103/PhysRevE.85.061602, allow to determine the "jump-to-contact" critical distance dmin below which the liquid jumps and wets the probe. Comparison between theory and experiments shows that the probe-liquid interaction at nanoscale is controlled by the liquid interface deformation. This work shows a very good agreement between the theoretical model and the experiments and paves the way to experimental studies of liquids at the nanoscale.

Single molecule force spectroscopy for in-situ probing oridonin inhibited ROS-mediated EGF-EGFR interactions in living KYSE-150 cells.

PubMed

Pi, Jiang; Jin, Hua; Jiang, Jinhuan; Yang, Fen; Cai, Huaihong; Yang, Peihui; Cai, Jiye; Chen, Zheng W

2017-05-01

As the active anticancer component of Rabdosia Rubescens, oridonin has been proved to show strong anticancer activity in cancer cells, which is also found to be closely related to its specific inhibition effects on the EGFR tyrosine kinase activity. In this study, atomic force microscopy based single molecule force spectroscopy (AFM-SMFS) was used for real-time and in-situ detection of EGF-EGFR interactions in living esophageal cancer KYSE-150 cells to evaluate the anticancer activity of oridonin for the first time. Oridonin was found to induce apoptosis and also reduce EGFR expression in KYSE-150 cells. AFM-SMFS results demonstrated that oridonin could inhibit the binding between EGF and EGFR in KYSE-150 cells by decreasing the unbinding force and binding probability for EGF-EGFR complexes, which was further proved to be closely associated with the intracellular ROS level. More precise mechanism studies based on AFM-SMFS demonstrated that oridonin treatment could decrease the energy barrier width, increase the dissociation off rate constant and decrease the activation energy of EGF-EGFR complexes in ROS dependent way, suggesting oridonin as a strong anticancer agent targeting EGF-EGFR interactions in cancer cells through ROS dependent mechanism. Our results not only suggested oridonin as a strong anticancer agent targeting EGF-EGFR interactions in ROS dependent mechanism, but also highlighted AFM-SMFS as a powerful technique for pharmacodynamic studies by detecting ligand-receptor interactions, which was also expected to be developed into a promising tool for the screening and mechanism studies of drugs. Copyright © 2016 Elsevier Ltd. All rights reserved.

Effect of enzymatic deamidation of soy protein by protein-glutaminase on the flavor-binding properties of the protein under aqueous conditions.

PubMed

Suppavorasatit, Inthawoot; Cadwallader, Keith R

2012-08-15

The effect of the enzymatic deamidation by protein-glutaminase (PG) on flavor-binding properties of soy protein isolate (SPI) under aqueous conditions was evaluated by a modified equilibrium dialysis (ultrafiltration) technique. Binding parameters, such as number of binding sites (n) and binding constants (K), were derived from Klotz plots. The partial deamidation of SPI by PG (43.7% degree of deamidation) decreased overall flavor-binding affinity (nK) at 25 °C for both vanillin and maltol by approximately 9- and 4-fold, respectively. The thermodynamic parameters of binding indicated that the flavor-protein interactions were spontaneous (negative ΔG°) and that the driving force of the interactions shifted from entropy to enthalpy driven as a result of deamidation. Deamidation of soy protein caused a change in the mechanism of binding from hydrophobic interactions or covalent bonding (Schiff base formation) to weaker van der Waals forces or hydrogen bonding.

Interaction between Saikosaponin D, Paeoniflorin, and Human Serum Albumin.

PubMed

Liang, Guo-Wu; Chen, Yi-Cun; Wang, Yi; Wang, Hong-Mei; Pan, Xiang-Yu; Chen, Pei-Hong; Niu, Qing-Xia

2018-01-27

Saikosaponin D (SSD) and paeoniflorin (PF) are the major active constituents of Bupleuri Radix and Paeonia lactiflora Pall , respectively, and have been widely used in China to treat liver and other diseases for many centuries. We explored the binding of SSD/PF to human serum albumin (HSA) by using fluorospectrophotometry, circular dichroism (CD) and molecular docking. Both SSD and PF produced a conformational change in HSA. Fluorescence quenching was accompanied by a blue shift in the fluorescence spectra. Co-binding of PF and SSD also induced quenching and a conformational change in HSA. The Stern-Volmer equation showed that quenching was dominated by static quenching. The binding constant for ternary interaction was below that for binary interaction. Site-competitive experiments demonstrated that SSD/PF bound to site I (subdomain IIA) and site II (subdomain IIIA) in HSA. Analysis of thermodynamic parameters indicated that hydrogen bonding and van der Waals forces were mostly responsible for the binary association. Also, there was energy transfer upon binary interaction. Molecular docking supported the experimental findings in conformation, binding sites and binding forces.

Binding interaction of atorvastatin with bovine serum albumin: Spectroscopic methods and molecular docking

NASA Astrophysics Data System (ADS)

Wang, Qi; Huang, Chuan-ren; Jiang, Min; Zhu, Ying-yao; Wang, Jing; Chen, Jun; Shi, Jie-hua

2016-03-01

The interaction of atorvastatin with bovine serum albumin (BSA) was investigated using multi-spectroscopic methods and molecular docking technique for providing important insight into further elucidating the store and transport process of atorvastatin in the body and the mechanism of action and pharmacokinetics. The experimental results revealed that the fluorescence quenching mechanism of BSA induced atorvastatin was a combined dynamic and static quenching. The binding constant and number of binding site of atorvastatin with BSA under simulated physiological conditions (pH = 7.4) were 1.41 × 105 M- 1 and about 1 at 310 K, respectively. The values of the enthalpic change (ΔH0), entropic change (ΔS0) and Gibbs free energy (ΔG0) in the binding process of atorvastatin with BSA at 310 K were negative, suggesting that the binding process of atorvastatin and BSA was spontaneous and the main interaction forces were van der Waals force and hydrogen bonding interaction. Moreover, atorvastatin was bound into the subdomain IIA (site I) of BSA, resulting in a slight change of the conformation of BSA.

The Effects of Organizational Level, Sex, and Race on Air Force Organizational Effectiveness.

DTIC Science & Technology

1981-09-01

explores major components of the situational environment (i.e., organizational and individual characteris- tics ) , examines their interaction, and provides...has constant output with decreasing inputs (Argyris, 1964, p. 123). Katz and Kahn (1978), in their influential book, The Social Psychology of...desirable behavior (e.g., Price, 1968; Likert, 1967); or (2) descriptive, which attempt to summarize the characteris- tics which have been found in

Unfolding of globular polymers by external force

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

Bell, Samuel; Terentjev, Eugene M., E-mail: emt1000@cam.ac.uk

2015-11-14

We examine the problem of a polymer chain, folded into a globule in poor solvent, subjected to a constant tensile force. Such a situation represents a Gibbs thermodynamic ensemble and is useful for analysing force-clamp atomic force microscopy measurements, now very common in molecular biophysics. Using a basic Flory mean-field theory, we account for surface interactions of monomers with solvent. Under an increasing tensile force, a first-order phase transition occurs from a compact globule to a fully extended chain, in an “all-or-nothing” unfolding event. This contrasts with the regime of imposed extension, first studied by Halperin and Zhulina [Europhys. Lett.more » 15, 417 (1991)], where there is a regime of coexistence of a partial globule with an extended chain segment. We relate the transition forces in this problem to the solvent quality and degree of polymerisation, and also find analytical expressions for the energy barriers present in the problem. Using these expressions, we analyse the kinetic problem of a force-ramp experiment and show that the force at which a globule ruptures depends on the rate of loading.« less

Single-cell force spectroscopy of pili-mediated adhesion

NASA Astrophysics Data System (ADS)

Sullan, Ruby May A.; Beaussart, Audrey; Tripathi, Prachi; Derclaye, Sylvie; El-Kirat-Chatel, Sofiane; Li, James K.; Schneider, Yves-Jacques; Vanderleyden, Jos; Lebeer, Sarah; Dufrêne, Yves F.

2013-12-01

Although bacterial pili are known to mediate cell adhesion to a variety of substrates, the molecular interactions behind this process are poorly understood. We report the direct measurement of the forces guiding pili-mediated adhesion, focusing on the medically important probiotic bacterium Lactobacillus rhamnosus GG (LGG). Using non-invasive single-cell force spectroscopy (SCFS), we quantify the adhesion forces between individual bacteria and biotic (mucin, intestinal cells) or abiotic (hydrophobic monolayers) surfaces. On hydrophobic surfaces, bacterial pili strengthen adhesion through remarkable nanospring properties, which - presumably - enable the bacteria to resist high shear forces under physiological conditions. On mucin, nanosprings are more frequent and adhesion forces larger, reflecting the influence of specific pili-mucin bonds. Interestingly, these mechanical responses are no longer observed on human intestinal Caco-2 cells. Rather, force curves exhibit constant force plateaus with extended ruptures reflecting the extraction of membrane nanotethers. These single-cell analyses provide novel insights into the molecular mechanisms by which piliated bacteria colonize surfaces (nanosprings, nanotethers), and offer exciting avenues in nanomedicine for understanding and controlling the adhesion of microbial cells (probiotics, pathogens).

Technique for forcing high Reynolds number isotropic turbulence in physical space

NASA Astrophysics Data System (ADS)

Palmore, John A.; Desjardins, Olivier

2018-03-01

Many common engineering problems involve the study of turbulence interaction with other physical processes. For many such physical processes, solutions are expressed most naturally in physical space, necessitating the use of physical space solutions. For simulating isotropic turbulence in physical space, linear forcing is a commonly used strategy because it produces realistic turbulence in an easy-to-implement formulation. However, the method resolves a smaller range of scales on the same mesh than spectral forcing. We propose an alternative approach for turbulence forcing in physical space that uses the low-pass filtered velocity field as the basis of the forcing term. This method is shown to double the range of scales captured by linear forcing while maintaining the flexibility and low computational cost of the original method. This translates to a 60% increase of the Taylor microscale Reynolds number on the same mesh. An extension is made to scalar mixing wherein a scalar field is forced to have an arbitrarily chosen, constant variance. Filtered linear forcing of the scalar field allows for control over the length scale of scalar injection, which could be important when simulating scalar mixing.

Polymer complexes. LVII. Supramolecular assemblies of novel polymer complexes of dioxouranium(VI) with some substituted allyl azo dye compounds

NASA Astrophysics Data System (ADS)

Diab, M. A.; El-Sonbati, A. Z.; El-Bindary, A. A.; Balboula, M. Z.

2013-05-01

A novel method to synthesize some dioxouranium(VI) polymer complexes of the general formula [UO2(Ln)2(OAc)2] (where HLn = azo allyl rhodanine). The structure of the novel mononuclear dioxoutranium(VI) polymer complexes was characterized using elemental analysis, spectral (electronic, infrared, 1H &13C NMR) studies, magnetic susceptibility measurements and thermal analysis. The molar conductivities show that all the polymer complexes are non-electrolytes. The IR showed that the ligand HLn act as bidentate neutral through carbonyl group and imine group nitrogen atom forming thereby a six-membered chelating ring and concomitant formation of an intramolecular hydrogen bond. The υ3 frequency of UO2+2 has been shown to be an excellent molecular probe for studying the coordinating power of the ligands. The values of υ3 of the prepared complexes containing UO2+2 were successfully used to calculate the force constant, FUO (10-8 N/Å) and the bond length RUO (Å) of the Usbnd O bond. A strategy based upon both theoretical and experimental investigations has been adopted. The theoretical aspects are described in terms of the well-known theory of 5d-4f transitions. Wilson's, matrix method, Badger's formula, and Jones and El-Sonbati equations were used to calculate the Usbnd O bond distances from the values of the stretching and interaction force constants. The most probable correlation between Usbnd O force constant to Usbnd O bond distance were satisfactorily discussed in term of Badger's rule and the equations suggested by Jones and El-Sonbati. The effect of Hammet constant is also discussed.

Nature of Driving Force for Protein Folding-- A Result From Analyzing the Statistical Potential

NASA Astrophysics Data System (ADS)

Li, Hao; Tang, Chao; Wingreen, Ned S.

1998-03-01

In a statistical approach to protein structure analysis, Miyazawa and Jernigan (MJ) derived a 20× 20 matrix of inter-residue contact energies between different types of amino acids. Using the method of eigenvalue decomposition, we find that the MJ matrix can be accurately reconstructed from its first two principal component vectors as M_ij=C_0+C_1(q_i+q_j)+C2 qi q_j, with constant C's, and 20 q values associated with the 20 amino acids. This regularity is due to hydrophobic interactions and a force of demixing, the latter obeying Hildebrand's solubility theory of simple liquids.

Dynamical properties of magnetized two-dimensional one-component plasma

NASA Astrophysics Data System (ADS)

Dubey, Girija S.; Gumbs, Godfrey; Fessatidis, Vassilios

2018-05-01

Molecular dynamics simulation are used to examine the effect of a uniform perpendicular magnetic field on a two-dimensional interacting electron system. In this simulation we include the effect of the magnetic field classically through the Lorentz force. Both the Coulomb and the magnetic forces are included directly in the electron dynamics to study their combined effect on the dynamical properties of the 2D system. Results are presented for the velocity autocorrelation function and the diffusion constants in the presence and absence of an external magnetic field. Our simulation results clearly show that the external magnetic field has an effect on the dynamical properties of the system.

Stability of aerosol droplets in Bessel beam optical traps under constant and pulsed external forces

NASA Astrophysics Data System (ADS)

David, Grégory; Esat, Kıvanç; Hartweg, Sebastian; Cremer, Johannes; Chasovskikh, Egor; Signorell, Ruth

2015-04-01

We report on the dynamics of aerosol droplets in optical traps under the influence of additional constant and pulsed external forces. Experimental results are compared with simulations of the three-dimensional droplet dynamics for two types of optical traps, the counter-propagating Bessel beam (CPBB) trap and the quadruple Bessel beam (QBB) trap. Under the influence of a constant gas flow (constant external force), the QBB trap is found to be more stable compared with the CPBB trap. By contrast, under pulsed laser excitation with laser pulse durations of nanoseconds (pulsed external force), the type of trap is of minor importance for the droplet stability. It typically needs pulsed laser forces that are several orders of magnitude higher than the optical forces to induce escape of the droplet from the trap. If the droplet strongly absorbs the pulsed laser light, these escape forces can be strongly reduced. The lower stability of absorbing droplets is a result of secondary thermal processes that cause droplet escape.

Stability of aerosol droplets in Bessel beam optical traps under constant and pulsed external forces.

PubMed

David, Grégory; Esat, Kıvanç; Hartweg, Sebastian; Cremer, Johannes; Chasovskikh, Egor; Signorell, Ruth

2015-04-21

We report on the dynamics of aerosol droplets in optical traps under the influence of additional constant and pulsed external forces. Experimental results are compared with simulations of the three-dimensional droplet dynamics for two types of optical traps, the counter-propagating Bessel beam (CPBB) trap and the quadruple Bessel beam (QBB) trap. Under the influence of a constant gas flow (constant external force), the QBB trap is found to be more stable compared with the CPBB trap. By contrast, under pulsed laser excitation with laser pulse durations of nanoseconds (pulsed external force), the type of trap is of minor importance for the droplet stability. It typically needs pulsed laser forces that are several orders of magnitude higher than the optical forces to induce escape of the droplet from the trap. If the droplet strongly absorbs the pulsed laser light, these escape forces can be strongly reduced. The lower stability of absorbing droplets is a result of secondary thermal processes that cause droplet escape.

Balancing Force Field Protein–Lipid Interactions To Capture Transmembrane Helix–Helix Association

PubMed Central

2018-01-01

Atomistic simulations have recently been shown to be sufficiently accurate to reversibly fold globular proteins and have provided insights into folding mechanisms. Gaining similar understanding from simulations of membrane protein folding and association would be of great medical interest. All-atom simulations of the folding and assembly of transmembrane protein domains are much more challenging, not least due to very slow diffusion within the lipid bilayer membrane. Here, we focus on a simple and well-characterized prototype of membrane protein folding and assembly, namely the dimerization of glycophorin A, a homodimer of single transmembrane helices. We have determined the free energy landscape for association of the dimer using the CHARMM36 force field. We find that the native structure is a metastable state, but not stable as expected from experimental estimates of the dissociation constant and numerous experimental structures obtained under a variety of conditions. We explore two straightforward approaches to address this problem and demonstrate that they result in stable dimers with dissociation constants consistent with experimental data. PMID:29424543

Renormalization Group Theory of Bolgiano Scaling in Boussinesq Turbulence

NASA Technical Reports Server (NTRS)

Rubinstein, Robert

1994-01-01

Bolgiano scaling in Boussinesq turbulence is analyzed using the Yakhot-Orszag renormalization group. For this purpose, an isotropic model is introduced. Scaling exponents are calculated by forcing the temperature equation so that the temperature variance flux is constant in the inertial range. Universal amplitudes associated with the scaling laws are computed by expanding about a logarithmic theory. Connections between this formalism and the direct interaction approximation are discussed. It is suggested that the Yakhot-Orszag theory yields a lowest order approximate solution of a regularized direct interaction approximation which can be corrected by a simple iterative procedure.

The Comfortable Roller Coaster--on the Shape of Tracks with a Constant Normal Force

ERIC Educational Resources Information Center

Nordmark, Arne B.; Essen, Hanno

2010-01-01

A particle that moves along a smooth track in a vertical plane is influenced by two forces: gravity and normal force. The force experienced by roller coaster riders is the normal force, so a natural question to ask is, what shape of the track gives a normal force of constant magnitude? Here we solve this problem. It turns out that the solution is…

A novel constant-force scanning probe incorporating mechanical-magnetic coupled structures.

PubMed

Wang, Hongxi; Zhao, Jian; Gao, Renjing; Yang, Yintang

2011-07-01

A one-dimensional scanning probe with constant measuring force is designed and fabricated by utilizing the negative stiffness of the magnetic coupled structure, which mainly consists of the magnetic structure, the parallel guidance mechanism, and the pre-stressed spring. Based on the theory of material mechanics and the equivalent surface current model for computing the magnetic force, the analytical model of the scanning probe subjected to multi-forces is established, and the nonlinear relationship between the measuring force and the probe displacement is obtained. The practicability of introducing magnetic coupled structure in the constant-force probe is validated by the consistency of the results in numerical simulation and experiments.

Phonons in random alloys: The itinerant coherent-potential approximation

NASA Astrophysics Data System (ADS)

Ghosh, Subhradip; Leath, P. L.; Cohen, Morrel H.

2002-12-01

We present the itinerant coherent-potential approximation (ICPA), an analytic, translationally invariant, and tractable form of augmented-space-based multiple-scattering theory18 in a single-site approximation for harmonic phonons in realistic random binary alloys with mass and force-constant disorder. We provide expressions for quantities needed for comparison with experimental structure factors such as partial and average spectral functions and derive the sum rules associated with them. Numerical results are presented for Ni55Pd45 and Ni50Pt50 alloys which serve as test cases, the former for weak force-constant disorder and the latter for strong. We present results on dispersion curves and disorder-induced widths. Direct comparisons with the single-site coherent potential approximation (CPA) and experiment are made which provide insight into the physics of force-constant changes in random alloys. The CPA accounts well for the weak force-constant disorder case but fails for strong force-constant disorder where the ICPA succeeds.

The effects of rigid motions on elastic network model force constants

PubMed Central

Lezon, Timothy R.

2012-01-01

Elastic network models provide an efficient way to quickly calculate protein global dynamics from experimentally determined structures. The model’s single parameter, its force constant, determines the physical extent of equilibrium fluctuations. The values of force constants can be calculated by fitting to experimental data, but the results depend on the type of experimental data used. Here we investigate the differences between calculated values of force constants _t to data from NMR and X-ray structures. We find that X-ray B factors carry the signature of rigid-body motions, to the extent that B factors can be almost entirely accounted for by rigid motions alone. When fitting to more refined anisotropic temperature factors, the contributions of rigid motions are significantly reduced, indicating that the large contribution of rigid motions to B factors is a result of over-fitting. No correlation is found between force constants fit to NMR data and those fit to X-ray data, possibly due to the inability of NMR data to accurately capture protein dynamics. PMID:22228562

Determination of the force constant of a single-beam gradient trap by measurement of backscattered light

NASA Astrophysics Data System (ADS)

Friese, M. E. J.; Rubinsztein-Dunlop, H.; Heckenberg, N. R.; Dearden, E. W.

1996-12-01

A single-beam gradient trap could potentially be used to hold a stylus for scanning force microscopy. With a view to development of this technique, we modeled the optical trap as a harmonic oscillator and therefore characterized it by its force constant. We measured force constants and resonant frequencies for 1 4- m-diameter polystyrene spheres in a single-beam gradient trap using measurements of backscattered light. Force constants were determined with both Gaussian and doughnut laser modes, with powers of 3 and 1 mW, respectively. Typical values for spring constants were measured to be between 10 6 and 4 10 6 N m. The resonant frequencies of trapped particles were measured to be between 1 and 10 kHz, and the rms amplitudes of oscillations were estimated to be around 40 nm. Our results confirm that the use of the doughnut mode for single-beam trapping is more efficient in the axial direction.

Interactions of milk α- and β-casein with malvidin-3-O-glucoside and their effects on the stability of grape skin anthocyanin extracts.

PubMed

He, Zhiyong; Xu, Mingzhu; Zeng, Maomao; Qin, Fang; Chen, Jie

2016-05-15

The interactions of α- and β-casein with malvidin-3-O-glucoside (MG), the major anthocyanin in grape skin anthocyanin extracts (GSAE), were examined at pH 6.3 by fluorescence, fourier transform infrared (FTIR) and circular dichroism (CD) spectroscopy. The binding constant (KS), binding force and effects of the interactions on the caseins conformation and GSAE stability were investigated. The results showed that α- and β-casein bound with MG via hydrophilic (van der Waals forces or hydrogen bonding) and hydrophobic interactions, respectively. α-Casein had a slightly stronger binding affinity toward MG than β-casein, with respective KS values of 0.51×10(3)M(-1) and 0.46×10(3)M(-1) at 297K. The secondary structures of α- and β-casein were changed by MG binding, with a decrease in α-helix and an increase in turn for α-casein and no change in α-helix and a decrease in turn for β-casein. The casein-anthocyanin interaction appeared to have a positive effect on the thermal, oxidation and photo stability of GSAE. Copyright © 2015 Elsevier Ltd. All rights reserved.

DC thermal microscopy: study of the thermal exchange between a probe and a sample

NASA Astrophysics Data System (ADS)

Gomès, Séverine; Trannoy, Nathalie; Grossel, Philippe

1999-09-01

The Scanning Thermal Microscopic (SThM) probe, a thin Pt resistance wire, is used in the constant force mode of an Atomic Force Microscope (AFM). Thermal signal-distance curves for differing degrees of relative humidity and different surrounding gases demonstrate how heat is transferred from the heated probe to the sample. It is known that water affects atomic force microscopy and thermal measurements; we report here on the variation of the water interaction on the thermal coupling versus the probe temperature. Measurements were taken for several solid materials and show that the predominant heat transfer mechanisms taking part in thermal coupling are dependent on the thermal conductivity of the sample. The results have important implications for any quantitative interpretation of thermal images made in air.

Effect of salicylate on outer hair cell plasma membrane viscoelasticity: studies using optical tweezers

NASA Astrophysics Data System (ADS)

Ermilov, Sergey A.; Brownell, William E.; Anvari, Bahman

2004-06-01

The plasma membrane (PM) of mammalian outer hair cells (OHCs) generates mechanical forces in response to changes in the transmembrane electrical potential. The resulting change in the cell length is known as electromotility. Salicylate (Sal), the anionic, amphipathic derivative of aspirin induces reversible hearing loss and decreases electromotile response of the OHCs. Sal may change the local curvature and mechanical properties of the PM, eventually resulting in reduced electromotility or it may compete with intracellular monovalent anions, particularly Cl-, which are essential for electromotility. In this work we have used optical tweezers to study the effects of Sal on viscoelastic properties of the OHC PM when separated from the underlying composite structures of the cell wall. In this procedure, an optically trapped microsphere is brought in contact with PM and subsequently pulled away to form a tether. We measured the force exerted on the tether as a function of time during the process of tether growth at different pulling rates. Effective tether viscosity, steady-state tethering force extrapolated to zero pulling rate, and the time constant for tether growth were estimated from the measurements of the instantaneous tethering force. The time constant for the tether growth measured for the OHC basal end decreased 1.65 times after addition of 10 mM Sal, which may result from an interaction between Sal and cholesterol, which is more prevalent in the PM of OHC basal end. The time constants for the tether growth calculated for the OHC lateral wall and control human embryonic kidney cells as well as the other calculated viscoelastic parameters remained the same after Sal perfusion, favoring the hypothesis of competitive inhibition of electromotility by salicylate.

Quantitative comparison of two independent lateral force calibration techniques for the atomic force microscope.

PubMed

Barkley, Sarice S; Deng, Zhao; Gates, Richard S; Reitsma, Mark G; Cannara, Rachel J

2012-02-01

Two independent lateral-force calibration methods for the atomic force microscope (AFM)--the hammerhead (HH) technique and the diamagnetic lateral force calibrator (D-LFC)--are systematically compared and found to agree to within 5 % or less, but with precision limited to about 15 %, using four different tee-shaped HH reference probes. The limitations of each method, both of which offer independent yet feasible paths toward traceable accuracy, are discussed and investigated. We find that stiff cantilevers may produce inconsistent D-LFC values through the application of excessively high normal loads. In addition, D-LFC results vary when the method is implemented using different modes of AFM feedback control, constant height and constant force modes, where the latter is more consistent with the HH method and closer to typical experimental conditions. Specifically, for the D-LFC apparatus used here, calibration in constant height mode introduced errors up to 14 %. In constant force mode using a relatively stiff cantilever, we observed an ≈ 4 % systematic error per μN of applied load for loads ≤ 1 μN. The issue of excessive load typically emerges for cantilevers whose flexural spring constant is large compared with the normal spring constant of the D-LFC setup (such that relatively small cantilever flexural displacements produce relatively large loads). Overall, the HH method carries a larger uncertainty, which is dominated by uncertainty in measurement of the flexural spring constant of the HH cantilever as well as in the effective length dimension of the cantilever probe. The D-LFC method relies on fewer parameters and thus has fewer uncertainties associated with it. We thus show that it is the preferred method of the two, as long as care is taken to perform the calibration in constant force mode with low applied loads.

Spring constant measurement using a MEMS force and displacement sensor utilizing paralleled piezoresistive cantilevers

NASA Astrophysics Data System (ADS)

Kohyama, Sumihiro; Takahashi, Hidetoshi; Yoshida, Satoru; Onoe, Hiroaki; Hirayama-Shoji, Kayoko; Tsukagoshi, Takuya; Takahata, Tomoyuki; Shimoyama, Isao

2018-04-01

This paper reports on a method to measure a spring constant on site using a micro electro mechanical systems (MEMS) force and displacement sensor. The proposed sensor consists of a force-sensing cantilever and a displacement-sensing cantilever. Each cantilever is composed of two beams with a piezoresistor on the sidewall for measuring the in-plane lateral directional force and displacement. The force resolution and displacement resolution of the fabricated sensor were less than 0.8 µN and 0.1 µm, respectively. We measured the spring constants of two types of hydrogel microparticles to demonstrate the effectiveness of the proposed sensor, with values of approximately 4.3 N m-1 and 15.1 N m-1 obtained. The results indicated that the proposed sensor is effective for on-site spring constant measurement.

Single-Molecule Interactions of a Monoclonal Anti-DNA Antibody with DNA

PubMed Central

Nevzorova, Tatiana A.; Zhao, Qingze; Lomakin, Yakov A.; Ponomareva, Anastasia A.; Mukhitov, Alexander R.; Purohit, Prashant K.; Weisel, John W.; Litvinov, Rustem I.

2017-01-01

Interactions of DNA with proteins are essential for key biological processes and have both a fundamental and practical significance. In particular, DNA binding to anti-DNA antibodies is a pathogenic mechanism in autoimmune pathology, such as systemic lupus erythematosus. Here we measured at the single-molecule level binding and forced unbinding of surface-attached DNA and a monoclonal anti-DNA antibody MRL4 from a lupus erythematosus mouse. In optical trap-based force spectroscopy, a microscopic antibodycoated latex bead is trapped by a focused laser beam and repeatedly brought into contact with a DNA-coated surface. After careful discrimination of non-specific interactions, we showed that the DNA-antibody rupture force spectra had two regimes, reflecting formation of weaker (20–40 pN) and stronger (>40 pN) immune complexes that implies the existence of at least two bound states with different mechanical stability. The two-dimensional force-free off-rate for the DNA-antibody complexes was ~2.2 × 10−3 s−1, the transition state distance was ~0.94 nm, the apparent on-rate was ~5.26 s−1, and the stiffness of the DNA-antibody complex was characterized by a spring constant of 0.0021 pN/nm, suggesting that the DNA-antibody complex is a relatively stable, but soft and deformable macromolecular structure. The stretching elasticity of the DNA molecules was characteristic of single-stranded DNA, suggesting preferential binding of the MRL4 antibody to one strand of DNA. Collectively, the results provide fundamental characteristics of formation and forced dissociation of DNA-antibody complexes that help to understand principles of DNA-protein interactions and shed light on the molecular basis of autoimmune diseases accompanied by formation of anti-DNA antibodies. PMID:29104846

Quantum mechanical force field for water with explicit electronic polarization.

PubMed

Han, Jaebeom; Mazack, Michael J M; Zhang, Peng; Truhlar, Donald G; Gao, Jiali

2013-08-07

A quantum mechanical force field (QMFF) for water is described. Unlike traditional approaches that use quantum mechanical results and experimental data to parameterize empirical potential energy functions, the present QMFF uses a quantum mechanical framework to represent intramolecular and intermolecular interactions in an entire condensed-phase system. In particular, the internal energy terms used in molecular mechanics are replaced by a quantum mechanical formalism that naturally includes electronic polarization due to intermolecular interactions and its effects on the force constants of the intramolecular force field. As a quantum mechanical force field, both intermolecular interactions and the Hamiltonian describing the individual molecular fragments can be parameterized to strive for accuracy and computational efficiency. In this work, we introduce a polarizable molecular orbital model Hamiltonian for water and for oxygen- and hydrogen-containing compounds, whereas the electrostatic potential responsible for intermolecular interactions in the liquid and in solution is modeled by a three-point charge representation that realistically reproduces the total molecular dipole moment and the local hybridization contributions. The present QMFF for water, which is called the XP3P (explicit polarization with three-point-charge potential) model, is suitable for modeling both gas-phase clusters and liquid water. The paper demonstrates the performance of the XP3P model for water and proton clusters and the properties of the pure liquid from about 900 × 10(6) self-consistent-field calculations on a periodic system consisting of 267 water molecules. The unusual dipole derivative behavior of water, which is incorrectly modeled in molecular mechanics, is naturally reproduced as a result of an electronic structural treatment of chemical bonding by XP3P. We anticipate that the XP3P model will be useful for studying proton transport in solution and solid phases as well as across biological ion channels through membranes.

Method for lateral force calibration in atomic force microscope using MEMS microforce sensor.

PubMed

Dziekoński, Cezary; Dera, Wojciech; Jarząbek, Dariusz M

2017-11-01

In this paper we present a simple and direct method for the lateral force calibration constant determination. Our procedure does not require any knowledge about material or geometrical parameters of an investigated cantilever. We apply a commercially available microforce sensor with advanced electronics for direct measurement of the friction force applied by the cantilever's tip to a flat surface of the microforce sensor measuring beam. Due to the third law of dynamics, the friction force of the equal value tilts the AFM cantilever. Therefore, torsional (lateral force) signal is compared with the signal from the microforce sensor and the lateral force calibration constant is determined. The method is easy to perform and could be widely used for the lateral force calibration constant determination in many types of atomic force microscopes. Copyright © 2017 Elsevier B.V. All rights reserved.

Interaction Mode between Inclusion Complex of Vitamin K3 with γ- Cyclodextrin and Herring-Sperm DNA.

PubMed

Tang, Yan; Cai, Li; Xue, Kang; Wang, Chunling; Xiong, Xiaoli

2016-05-03

Methods including spectroscopy, electronic chemistry and thermodynamics were used to study the inclusion effect between γ-cyclodextrin (CD) and vitamin K3(K3), as well as the interaction mode between herring-sperm DNA (hsDNA) and γ-CD-K3 inclusion complex. The results from ultraviolet spectroscopic method indicated that VK3 and γ-CD formed 1:1 inclusion complex, with the inclusion constant Kf = 1.02 × 10(4) L/mol, which is based on Benesi-Hildebrand's viewpoint. The outcomes from the probe method and Scatchard methods suggested that the interaction mode between γ-CD-K3 and DNA was a mixture mode, which included intercalation and electrostatic binding effects. The binding constants were K (θ)25°C = 2.16 × 10(4) L/mol, and K(θ)37°C = 1.06 × 10(4) L/mol. The thermodynamic functions of the interaction between γ-CD-K3 and DNA were ΔrHm(θ) = -2.74 × 10(4) J/mol, ΔrSm(θ) = 174.74 J·mol(-1)K(-1), therefore, both ΔrHm(θ) (enthalpy) and ΔrSm(θ) (entropy) worked as driven forces in this action.

Evaluation and optimization of quartz resonant-frequency retuned fork force sensors with high Q factors, and the associated electric circuits, for non-contact atomic force microscopy.

PubMed

Ooe, Hiroaki; Fujii, Mikihiro; Tomitori, Masahiko; Arai, Toyoko

2016-02-01

High-Q factor retuned fork (RTF) force sensors made from quartz tuning forks, and the electric circuits for the sensors, were evaluated and optimized to improve the performance of non-contact atomic force microscopy (nc-AFM) performed under ultrahigh vacuum (UHV) conditions. To exploit the high Q factor of the RTF sensor, the oscillation of the RTF sensor was excited at its resonant frequency, using a stray capacitance compensation circuit to cancel the excitation signal leaked through the stray capacitor of the sensor. To improve the signal-to-noise (S/N) ratio in the detected signal, a small capacitor was inserted before the input of an operational (OP) amplifier placed in an UHV chamber, which reduced the output noise from the amplifier. A low-noise, wideband OP amplifier produced a superior S/N ratio, compared with a precision OP amplifier. The thermal vibrational density spectra of the RTF sensors were evaluated using the circuit. The RTF sensor with an effective spring constant value as low as 1000 N/m provided a lower minimum detection limit for force differentiation. A nc-AFM image of a Si(111)-7 × 7 surface was produced with atomic resolution using the RTF sensor in a constant frequency shift mode; tunneling current and energy dissipation images with atomic resolution were also simultaneously produced. The high-Q factor RTF sensor showed potential for the high sensitivity of energy dissipation as small as 1 meV/cycle and the high-resolution analysis of non-conservative force interactions.

The role of elastic restoring forces in right-ventricular filling

PubMed Central

Pérez Del Villar, Candelas; Bermejo, Javier; Rodríguez-Pérez, Daniel; Martínez-Legazpi, Pablo; Benito, Yolanda; Antoranz, J. Carlos; Desco, M. Mar; Ortuño, Juan E.; Barrio, Alicia; Mombiela, Teresa; Yotti, Raquel; Ledesma-Carbayo, Maria J.; Del Álamo, Juan C.; Fernández-Avilés, Francisco

2015-01-01

Aims The physiological determinants of RV diastolic function remain poorly understood. We aimed to quantify the contribution of elastic recoil to RV filling and determine its sensitivity to interventricular interaction. Methods and results High-fidelity pressure–volume loops and simultaneous 3-dimensional ultrasound sequences were obtained in 13 pigs undergoing inotropic modulation, volume overload, and acute pressure overload induced by endotoxin infusion. Using a validated method, we isolated elastic restoring forces from ongoing relaxation using conventional pressure–volume data. The RV contracted below the equilibrium volume in >75% of the data sets. Consequently, elastic recoil generated strong sub-atmospheric passive pressure at the onset of diastole [−3 (−4 to −2) mmHg at baseline]. Stronger restoring suction pressure was related to a shorter isovolumic relaxation period, a higher rapid filling fraction, and lower atrial pressures (all P < 0.05). Restoring forces were mostly determined by the position of operating volumes around the equilibrium volume. By this mechanism, the negative inotropic effect of beta-blockade reduced and sometimes abolished restoring forces. During acute pressure overload, restoring forces initially decreased, but recovered at advanced stages. This biphasic response was related to alterations of septal curvature induced by changes in the diastolic LV–RV pressure balance. The constant of elastic recoil was closely related to the constant of passive stiffness (R = 0.69). Conclusion The RV works as a suction pump, exploiting contraction energy to facilitate filling by means of strong elastic recoil. Restoring forces are influenced by the inotropic state and RV conformational changes mediated by direct ventricular interdependence. PMID:25691537

A new atomic force microscope force ramp technique using digital force feedback control reveals mechanically weak protein unfolding events.

PubMed

Kawakami, M; Smith, D A

2008-12-10

We have developed a new force ramp modification of the atomic force microscope (AFM) which can control multiple unfolding events of a multi-modular protein using software-based digital force feedback control. With this feedback the force loading rate can be kept constant regardless the length of soft elastic linkage or number of unfolded polypeptide domains. An unfolding event is detected as a sudden drop in force, immediately after which the feedback control reduces the applied force to a low value of a few pN by lowering the force set point. Hence the remaining folded domains can relax and the subsequent force ramp is applied to relaxed protein domains identically in each case. We have applied this technique to determine the kinetic parameters x(u), which is the distance between the native state and transition state, and α(0), which is the unfolding rate constant at zero force, for the mechanical unfolding of a pentamer of I27 domains of titin. In each force ramp the unfolding probability depends on the number of folded domains remaining in the system and we had to take account of this effect in the analysis of unfolding force data. We obtained values of x(u) and α(0) to be 0.28 nm and 1.02 × 10(-3) s(-1), which are in good agreement with those obtained from conventional constant velocity experiments. This method reveals unfolding data at low forces that are not seen in constant velocity experiments and corrects for the change in stiffness that occurs with most mechanical systems throughout the unfolding process to allow constant force ramp experiments to be carried out. In addition, a mechanically weak structure was detected, which formed from the fully extended polypeptide chain during a force quench. This indicates that the new technique will allow studies of the folding kinetics of previously hidden, mechanically weak species.

Using resonance light scattering and UV/vis absorption spectroscopy to study the interaction between gliclazide and bovine serum albumin.

PubMed

Zhang, Qiu-Ju; Liu, Bao-Sheng; Li, Gai-Xia; Han, Rong

2016-08-01

At different temperatures (298, 310 and 318 K), the interaction between gliclazide and bovine serum albumin (BSA) was investigated using fluorescence quenching spectroscopy, resonance light scattering spectroscopy and UV/vis absorption spectroscopy. The first method studied changes in the fluorescence of BSA on addition of gliclazide, and the latter two methods studied the spectral change in gliclazide while BSA was being added. The results indicated that the quenching mechanism between BSA and gliclazide was static. The binding constant (Ka ), number of binding sites (n), thermodynamic parameters, binding forces and Hill's coefficient were calculated at three temperatures. Values for the binding constant obtained using resonance light scattering and UV/vis absorption spectroscopy were much greater than those obtained from fluorescence quenching spectroscopy, indicating that methods monitoring gliclazide were more accurate and reasonable. In addition, the results suggest that other residues are involved in the reaction and the mode 'point to surface' existed in the interaction between BSA and gliclazide. Copyright © 2015 John Wiley & Sons, Ltd. Copyright © 2015 John Wiley & Sons, Ltd.

Molecular complexes of some anthraquinone anti-cancer drugs: experimental and computational study

NASA Astrophysics Data System (ADS)

El-Gogary, Tarek M.

2003-03-01

It is known that anti-cancer drugs target DNA in the cell. The mechanism of interaction of anti-cancer drugs with DNA is not fully understood. It is thought that the forces of interaction have some contribution from charge-transfer (CT) binding. The ability of some anthraquinones (AQs) anti-cancer drugs to form CT complexes with well-known electron donor molecules was investigated by NMR. The NMR spectroscopy has indicated the formation of CT complexes between 1,4-bis{[2-(dimethylamino) ethyl]amino}-5,8-dihydroxyanthracene-9,10-dione, (AQ4), and its des-hydroxylated equivalent 1,4-bis{[2-(dimethylamino) ethyl]amino}anthracene-9,10-dione, (AQ4H), as electron acceptors and pyrene (PY) and hexamethylbenzene (HMB) as electron donors. Association constants of the formed CT complexes were determined from the NMR data. AQ4 showed weaker electron accepting power than AQ4H, which could be easily explained on the basis of the electron donating nature of the two-hydroxyl groups. AQ4 and AQ4H have higher stability constant with PY than with HMB. This reflects the weaker interaction of the AQs with the latter, which is a direct effect of the six bulky methyl groups. Electronic absorption spectroscopy of the studied system was performed in chloroform and showed the absence of new absorption bands. The extent of interaction between AQs and donors has been computed using molecular mechanics and quantum mechanics. The computed values were compared with the experimental results of association constants.

Note: Spring constant calibration of nanosurface-engineered atomic force microscopy cantilevers

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

Ergincan, O., E-mail: orcunergincan@gmail.com; Palasantzas, G.; Kooi, B. J.

2014-02-15

The determination of the dynamic spring constant (k{sub d}) of atomic force microscopy cantilevers is of crucial importance for converting cantilever deflection to accurate force data. Indeed, the non-destructive, fast, and accurate measurement method of the cantilever dynamic spring constant by Sader et al. [Rev. Sci. Instrum. 83, 103705 (2012)] is confirmed here for plane geometry but surface modified cantilevers. It is found that the measured spring constants (k{sub eff}, the dynamic one k{sub d}), and the calculated (k{sub d,1}) are in good agreement within less than 10% error.

Discharge behavior of motor units in knee extensors during the initial stage of constant-force isometric contraction at low force level.

PubMed

Kamo, Mifuyu

2002-03-01

To elucidate the strategy of the activity of motor units (MUs) to maintain a constant-force isometric contraction, I examined the behavior of MUs in knee extensor muscles [(vastus medialis (VM), vastus lateralis (VL) and rectus femoris (RF)] during a sustained contraction at 5% of maximal voluntary contraction for 5 min. In all cases, the spike interval exhibited an elongating trend, and two discharge patterns were observed, continuous discharge and decruitment. In continuous-discharge MUs, the trend slope was steep immediately after the onset of constant force (steep phase), and then became gentle (gentle phase). Decruitments were observed frequently during each phase, and additional MU recruitment was observed throughout the contraction. The mean value of recruitment threshold force did not differ among the extensors. The mean spike interval at the onset of constant-force isometric contractions was shorter in RF than in VL. However, there were no differences in the duration and extent of the elongating trend, decruitment time and recruitment time among the extensors. The electromyogram of the antagonist biceps femoris muscle revealed no compensatory change for extensor activity. These results indicated that at a low force level, the strategy employed by the central nervous system to maintain constant force appears to involve cooperation among elongating trends in the spike interval, decruitment following elongation, and additional MU recruitment in synergistic muscles.

Investigation of interactions between limb-manipulator dynamics and effective vehicle roll control characteristics

NASA Technical Reports Server (NTRS)

Johnston, D. E.; Mcruer, D. T.

1986-01-01

A fixed-base simulation was performed to identify and quantify interactions between the pilot's hand/arm neuromuscular subsystem and such features of typical modern fighter aircraft roll rate command control system mechanization as: (1) force sensing side-stick type manipulator; (2) vehicle effective role time constant; and (3) flight control system effective time delay. The simulation results provide insight to high frequency pilot induced oscillations (PIO) (roll ratchet), low frequency PIO, and roll-to-right control and handling problems previously observed in experimental and production fly-by-wire control systems. The simulation configurations encompass and/or duplicate actual flight situations, reproduce control problems observed in flight, and validate the concept that the high frequency nuisance mode known as roll ratchet derives primarily from the pilot's neuromuscular subsystem. The simulations show that force-sensing side-stick manipulator force/displacement/command gradients, command prefilters, and flight control system time delays need to be carefully adjusted to minimize neuromuscular mode amplitude peaking (roll ratchet tendency) without restricting roll control bandwidth (with resulting sluggish or PIO prone control).

Dynamics of active sites in biological macromolecules using a Green-function approach: An application to heme vibrational dynamics in myoglobin

NASA Astrophysics Data System (ADS)

Rai, Brajesh; Prohofsky, Earl

2003-03-01

Dynamics of functionally active regions of biological macromolecules can be studied using a Green-function technique. This approach uses the fact that in most cases one has a good set of force constants for active sites, and rather poorly defined force field parameters for other regions of the macromolecule. The Green-function method is applied to study the iron vibrational modes of the heme active site in myoglobin. In this approach, the heme active site is viewed as a system interacting with surrounding globin, which acts as an excitation bath. The normal modes of heme and globin are separately calculated using the best available force fields for the two entities. The iron vibrational spectrum of myoglobin is then obtained using the solutions of the heme and globin, and by considering physically meaningful interactions between the two units. The refinement of the Green-function calculations to the experimental data from an x-ray synchrotron-based Nuclear Resonance Vibrational Spectroscopy provides important insights into the character of iron normal modes of myoglobin.

Interactions between Nanoparticles and Polymer Brushes: Molecular Dynamics Simulations and Self-consistent Field Theory Calculations

NASA Astrophysics Data System (ADS)

Cheng, Shengfeng; Wen, Chengyuan; Egorov, Sergei

2015-03-01

Molecular dynamics simulations and self-consistent field theory calculations are employed to study the interactions between a nanoparticle and a polymer brush at various densities of chains grafted to a plane. Simulations with both implicit and explicit solvent are performed. In either case the nanoparticle is loaded to the brush at a constant velocity. Then a series of simulations are performed to compute the force exerted on the nanoparticle that is fixed at various distances from the grafting plane. The potential of mean force is calculated and compared to the prediction based on a self-consistent field theory. Our simulations show that the explicit solvent leads to effects that are not captured in simulations with implicit solvent, indicating the importance of including explicit solvent in molecular simulations of such systems. Our results also demonstrate an interesting correlation between the force on the nanoparticle and the density profile of the brush. We gratefully acknowledge the support of NVIDIA Corporation with the donation of the Tesla K40 GPU used for this research.

Monte Carlo study of magnetic nanoparticles adsorbed on halloysite Al2Si2O5(OH) 4 nanotubes

NASA Astrophysics Data System (ADS)

Sotnikov, O. M.; Mazurenko, V. V.; Katanin, A. A.

2017-12-01

We study properties of magnetic nanoparticles adsorbed on the halloysite surface. For that a distinct magnetic Hamiltonian with a random distribution of spins on a cylindrical surface was solved by using a nonequilibrium Monte Carlo method. The parameters for our simulations, the anisotropy constant, nanoparticle size distribution, saturated magnetization, and geometrical characteristics of the halloysite template, were taken from recent experiments. We calculate the hysteresis loops and temperature dependence of the zero-field-cooling (ZFC) susceptibility, the maximum of which determines the blocking temperature. It is shown that the dipole-dipole interaction between nanoparticles moderately increases the blocking temperature and weakly increases the coercive force. The obtained hysteresis loops (e.g., the value of the coercive force) for Ni nanoparticles are in reasonable agreement with the experimental data. We also discuss the sensitivity of the hysteresis loops and ZFC susceptibilities to the change in anisotropy and dipole-dipole interaction, as well as the 3 d -shell occupation of the metallic nanoparticles; in particular we predict larger coercive force for Fe than for Ni nanoparticles.

Focus Article: Oscillatory and long-range monotonic exponential decays of electrostatic interactions in ionic liquids and other electrolytes: The significance of dielectric permittivity and renormalized charges

NASA Astrophysics Data System (ADS)

Kjellander, Roland

2018-05-01

A unified treatment of oscillatory and monotonic exponential decays of interactions in electrolytes is displayed, which highlights the role of dielectric response of the fluid in terms of renormalized (effective) dielectric permittivity and charges. An exact, but physically transparent statistical mechanical formalism is thereby used, which is presented in a systematic, pedagogical manner. Both the oscillatory and monotonic behaviors are given by an equation for the decay length of screened electrostatic interactions that is very similar to the classical expression for the Debye length. The renormalized dielectric permittivities, which have similar roles for electrolytes as the dielectric constant has for pure polar fluids, consist in general of several entities with different physical meanings. They are connected to dielectric response of the fluid on the same length scale as the decay length of the screened interactions. Only in cases where the decay length is very long, these permittivities correspond approximately to a dielectric response in the long-wavelength limit, like the dielectric constant for polar fluids. Experimentally observed long-range exponentially decaying surface forces are analyzed as well as the oscillatory forces observed for short to intermediate surface separations. Both occur in some ionic liquids and in concentrated as well as very dilute electrolyte solutions. The coexisting modes of decay are in general determined by the bulk properties of the fluid and not by the solvation of the surfaces; in the present cases, they are given by the behavior of the screened Coulomb interaction of the bulk fluid. The surface-fluid interactions influence the amplitudes and signs or phases of the different modes of the decay, but not their decay lengths and wavelengths. The similarities between some ionic liquids and very dilute electrolyte solutions as regards both the long-range monotonic and the oscillatory decays are analyzed.

Solitons for a forced generalized variable-coefficient Korteweg-de Vries equation for the atmospheric blocking phenomenon

NASA Astrophysics Data System (ADS)

Chai, Jun; Tian, Bo; Xie, Xi-Yang; Chai, Han-Peng

2016-12-01

Investigation is given to a forced generalized variable-coefficient Korteweg-de Vries equation for the atmospheric blocking phenomenon. Applying the double-logarithmic and rational transformations, respectively, under certain variable-coefficient constraints, we get two different types of bilinear forms: (a) Based on the first type, the bilinear Bäcklund transformation (BT) is derived, the N-soliton solutions in the Wronskian form are constructed, and the (N - 1)- and N-soliton solutions are proved to satisfy the bilinear BT; (b) Based on the second type, via the Hirota method, the one- and two-soliton solutions are obtained. Those two types of solutions are different. Graphic analysis on the two types shows that the soliton velocity depends on d(t), h(t), f(t) and R(t), the soliton amplitude is merely related to f(t), and the background depends on R(t) and f(t), where d(t), h(t), q(t) and f(t) are the dissipative, dispersive, nonuniform and line-damping coefficients, respectively, and R(t) is the external-force term. We present some types of interactions between the two solitons, including the head-on and overtaking interactions, interactions between the velocity- and amplitude-unvarying two solitons, between the velocity-varying while amplitude-unvarying two solitons and between the velocity- and amplitude-varying two solitons, as well as the interactions occurring on the constant and varying backgrounds.

Host and adsorbate dynamics in silicates with flexible frameworks: Empirical force field simulation of water in silicalite

NASA Astrophysics Data System (ADS)

Bordat, Patrice; Cazade, Pierre-André; Baraille, Isabelle; Brown, Ross

2010-03-01

Molecular dynamics simulations are performed on the pure silica zeolite silicalite (MFI framework code), maintaining via a new force field both framework flexibility and realistic account of electrostatic interactions with adsorbed water. The force field is similar to the well-known "BKS" model [B. W. H. van Beest et al., Phys. Rev. Lett. 64, 1955 (1990)], but with reduced partial atomic charges and reoptimized covalent bond potential wells. The present force field reproduces the monoclinic to orthorhombic transition of silicalite. The force field correctly represents the hydrophobicity of pure silica silicalite, both the adsorption energy, and the molecular diffusion constants of water. Two types of adsorption, specific and weak unspecific, are predicted on the channel walls and at the channel intersection. We discuss molecular diffusion of water in silicalite, deducing a barrier to crossing between the straight and the zigzag channels. Analysis of the thermal motion shows that at room temperature, framework oxygen atoms incurring into the zeolite channels significantly influence the dynamics of adsorbed water.

Practical Considerations for Using Constant Force Springs in Space-Based Mechanisms

NASA Technical Reports Server (NTRS)

Williams, R. Brett; Fisher, Charles D.; Gallon, John C.

2013-01-01

Mechanical springs are a common element in mechanism from all walks of life; cars, watches, appliances, and many others. These springs generally exhibit a linear relationship between force and deflection. In small mechanisms, deflections are small so the variation in spring force between one position and another are generally small and do not influence the design or functionality of the device. However, as the spacecraft industry drives towards larger, deployable satellites, the distances a spring or springs must function over can become considerable so much so that the structural integrity of the device may be impacted. As such, an increasingly common mechanism element is the constant force spring- one that provides a constant force regardless of deflection. These elements are commonly in the conceptual design phase to deal with system-level large deflections, but in the detailed design or integration test phase they can pose significant implementation issues. This article addresses some of the detailed issues in order for these constant force springs to be properly designed into space systems.

Stability of aerosol droplets in Bessel beam optical traps under constant and pulsed external forces

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

David, Grégory; Esat, Kıvanç; Hartweg, Sebastian

We report on the dynamics of aerosol droplets in optical traps under the influence of additional constant and pulsed external forces. Experimental results are compared with simulations of the three-dimensional droplet dynamics for two types of optical traps, the counter-propagating Bessel beam (CPBB) trap and the quadruple Bessel beam (QBB) trap. Under the influence of a constant gas flow (constant external force), the QBB trap is found to be more stable compared with the CPBB trap. By contrast, under pulsed laser excitation with laser pulse durations of nanoseconds (pulsed external force), the type of trap is of minor importance formore » the droplet stability. It typically needs pulsed laser forces that are several orders of magnitude higher than the optical forces to induce escape of the droplet from the trap. If the droplet strongly absorbs the pulsed laser light, these escape forces can be strongly reduced. The lower stability of absorbing droplets is a result of secondary thermal processes that cause droplet escape.« less

Empirical potential for molecular simulation of graphene nanoplatelets

NASA Astrophysics Data System (ADS)

Bourque, Alexander J.; Rutledge, Gregory C.

2018-04-01

A new empirical potential for layered graphitic materials is reported. Interatomic interactions within a single graphene sheet are modeled using a Stillinger-Weber potential. Interatomic interactions between atoms in different sheets of graphene in the nanoplatelet are modeled using a Lennard-Jones interaction potential. The potential is validated by comparing molecular dynamics simulations of tensile deformation with the reported elastic constants for graphite. The graphite is found to fracture into graphene nanoplatelets when subjected to ˜15% tensile strain normal to the basal surface of the graphene stack, with an ultimate stress of 2.0 GPa and toughness of 0.33 GPa. This force field is useful to model molecular interactions in an important class of composite systems comprising 2D materials like graphene and multi-layer graphene nanoplatelets.

Tunable interactions between paramagnetic colloidal particles driven in a modulated ratchet potential.

PubMed

Straube, Arthur V; Tierno, Pietro

2014-06-14

We study experimentally and theoretically the interactions between paramagnetic particles dispersed in water and driven above the surface of a stripe patterned magnetic garnet film. An external rotating magnetic field modulates the stray field of the garnet film and generates a translating potential landscape which induces directed particle motion. By varying the ellipticity of the rotating field, we tune the inter-particle interactions from net repulsive to net attractive. For attractive interactions, we show that pairs of particles can approach each other and form stable doublets which afterwards travel along the modulated landscape at a constant mean speed. We measure the strength of the attractive force between the moving particles and propose an analytically tractable model that explains the observations and is in quantitative agreement with experiment.

Binding of caffeine with caffeic acid and chlorogenic acid using fluorescence quenching, UV/vis and FTIR spectroscopic techniques.

PubMed

Belay, Abebe; Kim, Hyung Kook; Hwang, Yoon-Hwae

2016-03-01

The interactions of caffeine (CF) with chlorogenic acid (CGA) and caffeic acid (CFA) were investigated by fluorescence quenching, UV/vis and Fourier transform infrared (FTIR) spectroscopic techniques. The results of the study indicated that the fluorescence quenching between caffeine and hydroxycinnamic acids could be rationalized in terms of static quenching or the formation of non-fluorescent CF-CFA and CF-CGA complexes. From fluorescence quenching spectral analysis, the quenching constant (KSV), quenching rate constant (kq), number of binding sites (n), thermodynamic properties and conformational changes of the interaction were determined. The quenching constants (KSV) between CF and CGA, CFA are 1.84 × 10(4) and 1.04 × 10(4) L/mol at 298 K and their binding site n is ~ 1. Thermodynamic parameters determined using the Van't Hoff equation indicated that hydrogen bonds and van der Waal's forces have a major role in the reaction of caffeine with caffeic acid and chlorogenic acid. The 3D fluorescence, UV/vis and FTIR spectra also showed that the binding of CF with CFA and CGA induces conformational changes in CFA and CGA. Copyright © 2015 John Wiley & Sons, Ltd.

The effects of rigid motions on elastic network model force constants.

PubMed

Lezon, Timothy R

2012-04-01

Elastic network models provide an efficient way to quickly calculate protein global dynamics from experimentally determined structures. The model's single parameter, its force constant, determines the physical extent of equilibrium fluctuations. The values of force constants can be calculated by fitting to experimental data, but the results depend on the type of experimental data used. Here, we investigate the differences between calculated values of force constants and data from NMR and X-ray structures. We find that X-ray B factors carry the signature of rigid-body motions, to the extent that B factors can be almost entirely accounted for by rigid motions alone. When fitting to more refined anisotropic temperature factors, the contributions of rigid motions are significantly reduced, indicating that the large contribution of rigid motions to B factors is a result of over-fitting. No correlation is found between force constants fit to NMR data and those fit to X-ray data, possibly due to the inability of NMR data to accurately capture protein dynamics. Copyright © 2011 Wiley Periodicals, Inc.

Collaborative robotic biomechanical interactions and gait adjustments in young, non-impaired individuals.

PubMed

Dionisio, Valdeci C; Brown, David A

2016-06-16

Collaborative robots are used in rehabilitation and are designed to interact with the client so as to provide the ability to assist walking therapeutically. One such device is the KineAssist which was designed to interact, either in a self-driven mode (SDM) or in an assist mode (AM), with neurologically-impaired individuals while they are walking on a treadmill surface. To understand the level of transparency (i.e., interference with movement due to the mechanical interface) between human and robot, and to estimate and account for changes in the kinetics and kinematics of the gait pattern, we tested the KineAssist under conditions of self-drive and horizontal push assistance. The aims of this study were to compare the joint kinematics, forces and moments during walking at a fixed constant treadmill belt speed and constrained walking cadence, with and without the robotic device (OUT) and to compare the biomechanics of assistive and self-drive modes in the device. Twenty non-neurologically impaired adults participated in this study. We evaluated biomechanical parameters of walking at a fixed constant treadmill belt speed (1.0 m/s), with and without the robotic device in assistive mode. We also tested the self-drive condition, which enables the user to drive the speed and direction of a treadmill belt. Hip, knee and ankle angular displacements, ground reaction forces, hip, knee and ankle moments, and center of mass displacement were compared "in" vs "out" of the device. A repeated measures ANOVA test was applied with the three level factor of condition (OUT, AM, and SDM), and each participant was used as its own comparison. When comparing "in" and "out" of the device, we did not observe any interruptions and/or reversals of direction of the basic gait pattern trajectory, but there was increased ankle and hip angular excursions, vertical ground reaction force and hip moments and reduced center of mass displacement during the "in device" condition. Comparing assistive vs self-drive mode in device, participants had greater flexed posture and accentuated hip moments and propulsive force, but reduced braking force. Although the magnitudes and/or range of certain gait pattern components were altered by the device, we did not observe any interruption from the mechanical interface upon the advancement of the trajectories nor reversals in direction of movement which suggests that the KineAssist permits relative transparency (i.e.. lack of interference of movement by the device mechanism) to the individual's gait pattern. However, there are interactive forces to take into account, which appear to be overcome by kinematic and kinetic adjustments.

Dissolved organic carbon--contaminant interaction descriptors found by 3D force field calculations.

PubMed

Govers, H A J; Krop, H B; Parsons, J R; Tambach, T; Kubicki, J D

2002-03-01

Enthalpies of transfer at 300 K of various partitioning processes were calculated in order to study the suitability of 3D force fields for the calculation of partitioning constants. A 3D fulvic acid (FA) model of dissolved organic carbon (DOC) was built in a MM+ force field using AMI atomic charges and geometrical optimization (GO). 3,5-Dichlorobiphenyl (PCB14), 4,4'-dichlorobiphenyl (PCB15), 1,1,1-trichloro-2,2-bis-(4-chlorophenyl)-ethane (PPDDT) and 2-chloro-4-ethylamino-6-isopropylamino-s-triazine (Atrazine) were inserted into different sites and their interaction energies with FA were calculated. Energies of hydration were calculated and subtracted from FA-contaminant interactions of selected sites. The resulting values for the enthalpies of transfer from water to DOC were 2.8, -1.4, -6.4 and 0.0 kcal/mol for PCB 14, PCB15, PPDDT and Atrazine, respectively. The value of PPDDT compared favorably with the experimental value of -5.0 kcal/mol. Prior to this, the method was studied by the calculation of the enthalpies of vaporization and aqueous solution using various force fields. In the MM + force field GO predicted enthalpies of vaporization deviated by +0.7 (PCB14), +3.6 (PCB15) and -0.7 (PPDDT)kcal/mol from experimental data, whereas enthalpies of aqueous solution deviated by -3.6 (PCB14), +5.8 (PCB15) and +3.7 (PPDDT) kcal/mol. Only for PCB14 the wrong sign of this enthalpy value was predicted. Potential advantages and limitations of the approach were discussed.

Improved Limits on Spin-Mass Interactions

NASA Astrophysics Data System (ADS)

Lee, Junyi; Almasi, Attaallah; Romalis, Michael

2018-04-01

Very light particles with C P -violating couplings to ordinary matter, such as axions or axionlike particles, can mediate long-range forces between polarized and unpolarized fermions. We describe a new experimental search for such forces between unpolarized nucleons in two 250 kg Pb weights and polarized neutrons and electrons in a 3He -K comagnetometer located about 15 cm away. We place improved constraints on the products of scalar and pseudoscalar coupling constants, gpngsN<4.2 ×10-30 and gpegsN<1.7 ×10-30 (95% C.L.) for axionlike particle masses less than 10-6 eV , which represents an order of magnitude improvement over the best previous neutron laboratory limit.

DFT calculations for anharmonic force field and spectroscopic constants of YC2 and its 13C isotopologues

NASA Astrophysics Data System (ADS)

Zhao, Yanliang; Wang, Meishan; Yang, Chuanlu; Ma, Xiaoguang; Li, Jing

2018-02-01

The construction of the complete third and the semi-diagonal quartic force fields including the anharmonicity of the ground state (X˜2A1) for yttrium dicarbide (YC2) is carried out employing the vibrational second-order perturbation theory (VPT2) in combination with the density functional theory (DFT). The equilibrium geometries optimization, anharmonic force field and vibrational spectroscopic constants of YC2 are calculated by B3LYP, B3PW91 and B3P86 methods. Aug-cc-pVnZ (n = D, T, Q) and cc-pVnZ-PP (n = D, T, Q) basis sets are chosen for C and Y atoms, respectively. The calculated geometry parameters of YC2 agree well with the corresponding experimental and previous theoretical results. The bonding characters of Ysbnd C2 or Csbnd C are discussed. Based on the optimized equilibrium geometries, the spectroscopic constants and anharmonic force field of YC2 are calculated. Comparing with the spectroscopic constants of YC2 derived from the experiment, the calculated results show that the B3PW91 and B3P86 methods are superior to B3LYP for YC2. The Coriolis coupling constants, cubic and quartic force constants of YC2 are reasonably predicted. Besides, the spectroscopic constants and anharmonic force field of Y13C2 (X˜2A1) and Y13CC (X˜2A‧) are calculated for the first time, which are expected to guide the high resolution experimental work for YC2 and its 13C isotopologues.

[Interaction between strychnine and bovine serum albumin].

PubMed

Zhao, Jin; Wang, Zhi; Wu, Qiu-hua; Yang, Xiu-min; Wang, Chun; Hu, Yan-xue

2006-07-01

To study the interaction between strychnine and bovine serum albumin. Fluorescence spectroscopy and ultraviolet spectroscopy were used. The static quenching and the non-radiation energy transfer are the two main reasons to leading the fluorescence quenching of BSA. The apparent combining constants (K(A)) between strychnine and BSA are 3.72 x 10(3) at 27 degrees C, 4.27 x 10(3) at 37 degrees C, 4.47 x 10(3) at 47 degrees C and the combining sites are 1.01 +/- 0.03. The combining distance (r = 3.795 nm) and energy transfer efficiency (E = 0.0338) are obtained by Förster's non-radiation energy transfer mechanism. The interaction between strychnine and BSA was driven mainly by hydrophobic force.

Transition from metal-ligand bonding to halogen bonding involving a metal as halogen acceptor a study of Cu, Ag, Au, Pt, and Hg complexes

NASA Astrophysics Data System (ADS)

Oliveira, Vytor; Cremer, Dieter

2017-08-01

Utilizing all-electron Dirac-exact relativistic calculations with the Normalized Elimination of the Small Component (NESC) method and the local vibrational mode approach, the transition from metal-halide to metal halogen bonding is determined for Au-complexes interacting with halogen-donors. The local stretching force constants of the metal-halogen interactions reveal a smooth transition from weak non-covalent halogen bonding to non-classical 3-center-4-electron bonding and finally covalent metal-halide bonding. The strongest halogen bonds are found for dialkylaurates interacting with Cl2 or FCl. Differing trends in the intrinsic halogen-metal bond strength, the binding energy, and the electrostatic potential are explained.

Gigantol from Dendrobium chrysotoxum Lindl. binds and inhibits aldose reductase gene to exert its anti-cataract activity: An in vitro mechanistic study.

PubMed

Wu, Jie; Li, Xue; Wan, Wencheng; Yang, Qiaohong; Ma, Weifeng; Chen, Dan; Hu, Jiangmiao; Chen, C-Y Oliver; Wei, Xiaoyong

2017-02-23

Dendrobium. chrysotoxum Lindl is a commonly used species of medicinal Dendrobium which belongs to the family of Orchidaceae, locally known as "Shihu" or "Huangcao". D. chrysotoxum Lindl is widely known for medicinal values in traditional Chinese medicine as it possesses anti-inflammatory, anti-hyperglycemic induction, antitumor and antioxidant properties. To characterize the interaction between gigantol extracted from D. chrysotoxum Lindl and the AR gene, and determine gigantol's efficacy against cataractogenesis. Human lens epithelial cells (HLECs) were induced by glucose as the model group. Reverse transcription polymerase chain reaction (RT-PCR) was used to assess AR gene expression. Then, the mode of interaction of gigantol with the AR gene was evaluated by UV-visible spectroscopy, atomic force microscope (AFM) and surface-enhanced Raman spectroscopy (SERS). The binding constant was determined by UV-visible. Gigantol depressed AR gene expression in HLECs. UV-visible spectra preliminarily indicated that interaction between the AR gene and gigantol may follow the groove mode, with a binding constant of 1.85×10 3 L/mol. Atomic force microscope (AFM) data indicated that gigantol possibly bound to insert AR gene base pairs of the double helix. Surface-enhanced Raman spectroscopy (SERS) studies further supported these observations. Gigantol extracted from D. chrysotoxum Lindl not only has inhibitory effects on aldose reductase, but also inhibits AR gene expression. These findings provide a more comprehensive theoretical basis for the use of Dendrobium for the treatment of diabetic cataract. Copyright © 2017 Elsevier Ireland Ltd. All rights reserved.

On coagulation mechanisms of charged nanoparticles produced by combustion of hydrocarbon and metallized fuels

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

Savel'ev, A. M.; Starik, A. M.

2009-02-15

The contributions of van der Waals, Coulomb, and polarization interactions between nanometersized particles to the particle coagulation rate in both free-molecular and continuum regimes are analyzed for particle charges of various magnitudes and signs. Analytical expressions are obtained for the coagulation rate constant between particles whose interaction in the free-molecular regime is described by a singular potential. It is shown that van der Waals and polarization forces significantly increase the coagulation rate between a neutral and a charged particle (by a factor of up to 10) and can even suppress the Coulomb repulsion between like-charged particles of widely different sizes.

Biophysical force regulation in 3D tumor cell invasion

NASA Astrophysics Data System (ADS)

Wu, Mingming

When embedded within 3D extracellular matrices (ECM), animal cells constantly probe and adapt to the ECM locally (at cell length scale) and exert forces and communicate with other cells globally (up to 10 times of cell length). It is now well accepted that mechanical crosstalk between animal cells and their microenvironment critically regulate cell function such as migration, proliferation and differentiation. Disruption of the cell-ECM crosstalk is implicated in a number of pathologic processes including tumor progression and fibrosis. Central to the problem of cell-ECM crosstalk is the physical force that cells generate. By measuring single cell generated force within 3D collagen matrices, we revealed a mechanical crosstalk mechanism between the tumor cells and the ECM. Cells generate sufficient force to stiffen collagen fiber network, and stiffer matrix, in return promotes larger cell force generation. Our work highlights the importance of fibrous nonlinear elasticity in regulating tumor cell-ECM interaction, and results may have implications in the rapid tissue stiffening commonly found in tumor progression and fibrosis. This work is partially supported by NIH Grants R21RR025801 and R21GM103388.

Derivation of force field parameters for SnO2-H2O surface systems from plane-wave density functional theory calculations.

PubMed

Bandura, A V; Sofo, J O; Kubicki, J D

2006-04-27

Plane-wave density functional theory (DFT-PW) calculations were performed on bulk SnO2 (cassiterite) and the (100), (110), (001), and (101) surfaces with and without H2O present. A classical interatomic force field has been developed to describe bulk SnO2 and SnO2-H2O surface interactions. Periodic density functional theory calculations using the program VASP (Kresse et al., 1996) and molecular cluster calculations using Gaussian 03 (Frisch et al., 2003) were used to derive the parametrization of the force field. The program GULP (Gale, 1997) was used to optimize parameters to reproduce experimental and ab initio results. The experimental crystal structure and elastic constants of SnO2 are reproduced reasonably well with the force field. Furthermore, surface atom relaxations and structures of adsorbed H2O molecules agree well between the ab initio and force field predictions. H2O addition above that required to form a monolayer results in consistent structures between the DFT-PW and classical force field results as well.

The Mathematical Structure of Elementary Particles. II.

DTIC Science & Technology

1985-05-01

apparently related to the Higgs fields of electroweak interactions. 6.11 UNITARY SYM’ILTRY OF THE STABLE QUANTA We still need to analyze the implications of...Remark this A has nothing to do with the cosmological constant in Chapter V.) From now on we agree to represent any complex number A in...bring in the axial symmetry effects, but this would be useless because in our case new phe- nomena arise (exchange forces, metric averaging, Higgs

An adhesive contact mechanics formulation based on atomistically induced surface traction

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

Fan, Houfu; Ren, Bo; Li, Shaofan, E-mail: shaofan@berkeley.edu

2015-12-01

In this work, we have developed a novel multiscale computational contact formulation based on the generalized Derjuguin approximation for continua that are characterized by atomistically enriched constitutive relations in order to study macroscopic interaction between arbitrarily shaped deformable continua. The proposed adhesive contact formulation makes use of the microscopic interaction forces between individual particles in the interacting bodies. In particular, the double-layer volume integral describing the contact interaction (energy, force vector, matrix) is converted into a double-layer surface integral through a mathematically consistent approach that employs the divergence theorem and a special partitioning technique. The proposed contact model is formulatedmore » in the nonlinear continuum mechanics framework and implemented using the standard finite element method. With no large penalty constant, the stiffness matrix of the system will in general be well-conditioned, which is of great significance for quasi-static analysis. Three numerical examples are presented to illustrate the capability of the proposed method. Results indicate that with the same mesh configuration, the finite element computation based on the surface integral approach is faster and more accurate than the volume integral based approach. In addition, the proposed approach is energy preserving even in a very long dynamic simulation.« less

Semiclassical Models for Virtual Antiparticle Pairs, the Unit of Charge e, and the QCD Coupling alpha(sub s)

NASA Technical Reports Server (NTRS)

Batchelor, David; Zukor, Dorothy (Technical Monitor)

2001-01-01

New semiclassical models of virtual antiparticle pairs are used to compute the pair lifetimes, and good agreement with the Heisenberg lifetimes from quantum field theory (QFT) is found. The modeling method applies to both the electromagnetic and color forces. Evaluation of the action integral of potential field fluctuation for each interaction potential yields approximately Planck's constant/2 for both electromagnetic and color fluctuations, in agreement with QFT. Thus each model is a quantized semiclassical representation for such virtual antiparticle pairs, to good approximation. When the results of the new models and QFT are combined, formulae for e and alpha(sub s)(q) are derived in terms of only Planck's constant and c.

Ab Initio Molecular Dynamics and Lattice Dynamics-Based Force Field for Modeling Hexagonal Boron Nitride in Mechanical and Interfacial Applications.

PubMed

Govind Rajan, Ananth; Strano, Michael S; Blankschtein, Daniel

2018-04-05

Hexagonal boron nitride (hBN) is an up-and-coming two-dimensional material, with applications in electronic devices, tribology, and separation membranes. Herein, we utilize density-functional-theory-based ab initio molecular dynamics (MD) simulations and lattice dynamics calculations to develop a classical force field (FF) for modeling hBN. The FF predicts the crystal structure, elastic constants, and phonon dispersion relation of hBN with good accuracy and exhibits remarkable agreement with the interlayer binding energy predicted by random phase approximation calculations. We demonstrate the importance of including Coulombic interactions but excluding 1-4 intrasheet interactions to obtain the correct phonon dispersion relation. We find that improper dihedrals do not modify the bulk mechanical properties and the extent of thermal vibrations in hBN, although they impact its flexural rigidity. Combining the FF with the accurate TIP4P/Ice water model yields excellent agreement with interaction energies predicted by quantum Monte Carlo calculations. Our FF should enable an accurate description of hBN interfaces in classical MD simulations.

Coarse grained modeling of directed assembly to form functional nanoporous films

NASA Astrophysics Data System (ADS)

Al Khatib, Amir

A coarse-grained (CG) simulation of polyethylene glycol (PEG) and Polymethylsilsesquixane nanoparticle (PMSSQ) referred to as (NP) at different sizes and concentrations were done using the Martini coarse-grained (CG) force field. The interactions between CG PEG and CG NP were parameterized from the chemical compound of each molecule and based on Martini force field. NP particles migrates to the surface of the substrate in an agreement with the experimental output at high temperature of 800K. This demonstration of nanoparticles-polymer film to direct it to self-assemble a systematically spatial pattern using the substrate surface energy as the key gating parameter. Validation of the model comparing molecular dynamics simulations with experimental data collected from previous study. NP interaction with the substrate at low interactions energy using Lennard-Johns potential were able to direct the NP to self-assemble in a hexagonal shape up to 4 layers above the substrate. This thesis established that substrate surface energy is a key gating parameter to direct the collective behavior of functional nanoparticles to form thin nanoporous films with spatially predetermined optical/dielectric constants.

Multiscale contact mechanics model for RF-MEMS switches with quantified uncertainties

NASA Astrophysics Data System (ADS)

Kim, Hojin; Huda Shaik, Nurul; Xu, Xin; Raman, Arvind; Strachan, Alejandro

2013-12-01

We introduce a multiscale model for contact mechanics between rough surfaces and apply it to characterize the force-displacement relationship for a metal-dielectric contact relevant for radio frequency micro-electromechanicl system (MEMS) switches. We propose a mesoscale model to describe the history-dependent force-displacement relationships in terms of the surface roughness, the long-range attractive interaction between the two surfaces, and the repulsive interaction between contacting asperities (including elastic and plastic deformation). The inputs to this model are the experimentally determined surface topography and the Hamaker constant as well as the mechanical response of individual asperities obtained from density functional theory calculations and large-scale molecular dynamics simulations. The model captures non-trivial processes including the hysteresis during loading and unloading due to plastic deformation, yet it is computationally efficient enough to enable extensive uncertainty quantification and sensitivity analysis. We quantify how uncertainties and variability in the input parameters, both experimental and theoretical, affect the force-displacement curves during approach and retraction. In addition, a sensitivity analysis quantifies the relative importance of the various input quantities for the prediction of force-displacement during contact closing and opening. The resulting force-displacement curves with quantified uncertainties can be directly used in device-level simulations of micro-switches and enable the incorporation of atomic and mesoscale phenomena in predictive device-scale simulations.

Conjugated block copolymers as model materials to examine charge transfer in donor-acceptor systems

NASA Astrophysics Data System (ADS)

Gomez, Enrique; Aplan, Melissa; Lee, Youngmin

Weak intermolecular interactions and disorder at junctions of different organic materials limit the performance and stability of organic interfaces and hence the applicability of organic semiconductors to electronic devices. The lack of control of interfacial structure has also prevented studies of how driving forces promote charge photogeneration, leading to conflicting hypotheses in the organic photovoltaic literature. Our approach has focused on utilizing block copolymer architectures -where critical interfaces are controlled and stabilized by covalent bonds- to provide the hierarchical structure needed for high-performance organic electronics from self-assembled soft materials. For example, we have demonstrated control of donor-acceptor heterojunctions through microphase-separated conjugated block copolymers to achieve 3% power conversion efficiencies in non-fullerene photovoltaics. Furthermore, incorporating the donor-acceptor interface within the molecular structure facilitates studies of charge transfer processes. Conjugated block copolymers enable studies of the driving force needed for exciton dissociation to charge transfer states, which must be large to maximize charge photogeneration but must be minimized to prevent losses in photovoltage in solar cell devices. Our work has systematically varied the chemical structure, energetics, and dielectric constant to perturb charge transfer. As a consequence, we predict a minimum dielectric constant needed to minimize the driving force and therefore simultaneously maximize photocurrent and photovoltage in organic photovoltaic devices.

Elongational flow of polymer melts at constant strain rate, constant stress and constant force

NASA Astrophysics Data System (ADS)

Wagner, Manfred H.; Rolón-Garrido, Víctor H.

2013-04-01

Characterization of polymer melts in elongational flow is typically performed at constant elongational rate or rarely at constant tensile stress conditions. One of the disadvantages of these deformation modes is that they are hampered by the onset of "necking" instabilities according to the Considère criterion. Experiments at constant tensile force have been performed even more rarely, in spite of the fact that this deformation mode is free from necking instabilities and is of considerable industrial relevance as it is the correct analogue of steady fiber spinning. It is the objective of the present contribution to present for the first time a full experimental characterization of a long-chain branched polyethylene melt in elongational flow. Experiments were performed at constant elongation rate, constant tensile stress and constant tensile force by use of a Sentmanat Extensional Rheometer (SER) in combination with an Anton Paar MCR301 rotational rheometer. The accessible experimental window and experimental limitations are discussed. The experimental data are modelled by using the Wagner I model. Predictions of the steady-start elongational viscosity in constant strain rate and creep experiments are found to be identical, albeit only by extrapolation of the experimental data to Hencky strains of the order of 6. For constant stress experiments, a minimum in the strain rate and a corresponding maximum in the elongational viscosity is found at a Hencky strain of the order of 3, which, although larger than the steady-state value, follows roughly the general trend of the steady-state elongational viscosity. The constitutive analysis also reveals that constant tensile force experiments indicate a larger strain hardening potential than seen in constant elongation rate or constant tensile stress experiments. This may be indicative of the effect of necking under constant elongation rate or constant tensile stress conditions according to the Considère criterion.

Direct Determination of the Base-Pair Force Constant of DNA from the Acoustic Phonon Dispersion of the Double Helix

NASA Astrophysics Data System (ADS)

van Eijck, L.; Merzel, F.; Rols, S.; Ollivier, J.; Forsyth, V. T.; Johnson, M. R.

2011-08-01

Quantifying the molecular elasticity of DNA is fundamental to our understanding of its biological functions. Recently different groups, through experiments on tailored DNA samples and numerical models, have reported a range of stretching force constants (0.3 to 3N/m). However, the most direct, microscopic measurement of DNA stiffness is obtained from the dispersion of its vibrations. A new neutron scattering spectrometer and aligned, wet spun samples have enabled such measurements, which provide the first data of collective excitations of DNA and yield a force constant of 83N/m. Structural and dynamic order persists unchanged to within 15 K of the melting point of the sample, precluding the formation of bubbles. These findings are supported by large scale phonon and molecular dynamics calculations, which reconcile hard and soft force constants.

Regulation of Catch Bonds by Rate of Force Application*

PubMed Central

Sarangapani, Krishna K.; Qian, Jin; Chen, Wei; Zarnitsyna, Veronika I.; Mehta, Padmaja; Yago, Tadayuki; McEver, Rodger P.; Zhu, Cheng

2011-01-01

The current paradigm for receptor-ligand dissociation kinetics assumes off-rates as functions of instantaneous force without impact from its prior history. This a priori assumption is the foundation for predicting dissociation from a given initial state using kinetic equations. Here we have invalidated this assumption by demonstrating the impact of force history with single-bond kinetic experiments involving selectins and their ligands that mediate leukocyte tethering and rolling on vascular surfaces during inflammation. Dissociation of bonds between L-selectin and P-selectin glycoprotein ligand-1 (PSGL-1) loaded at a constant ramp rate to a constant hold force behaved as catch-slip bonds at low ramp rates that transformed to slip-only bonds at high ramp rates. Strikingly, bonds between L-selectin and 6-sulfo-sialyl Lewis X were impervious to ramp rate changes. This ligand-specific force history effect resembled the effect of a point mutation at the L-selectin surface (L-selectinA108H) predicted to contact the former but not the latter ligand, suggesting that the high ramp rate induced similar structural changes as the mutation. Although the A108H substitution in L-selectin eliminated the ramp rate responsiveness of its dissociation from PSGL-1, the inverse mutation H108A in P-selectin acquired the ramp rate responsiveness. Our data are well explained by the sliding-rebinding model for catch-slip bonds extended to incorporate the additional force history dependence, with Ala-108 playing a pivotal role in this structural mechanism. These results call for a paradigm shift in modeling the mechanical regulation of receptor-ligand bond dissociation, which includes conformational coupling between binding pocket and remote regions of the interacting molecules. PMID:21775439

Constant-Pressure Hydraulic Pump

NASA Technical Reports Server (NTRS)

Galloway, C. W.

1982-01-01

Constant output pressure in gas-driven hydraulic pump would be assured in new design for gas-to-hydraulic power converter. With a force-multiplying ring attached to gas piston, expanding gas would apply constant force on hydraulic piston even though gas pressure drops. As a result, pressure of hydraulic fluid remains steady, and power output of the pump does not vary.

A new model for force generation by skeletal muscle, incorporating work-dependent deactivation

PubMed Central

Williams, Thelma L.

2010-01-01

A model is developed to predict the force generated by active skeletal muscle when subjected to imposed patterns of lengthening and shortening, such as those that occur during normal movements. The model is based on data from isolated lamprey muscle and can predict the forces developed during swimming. The model consists of a set of ordinary differential equations, which are solved numerically. The model's first part is a simplified description of the kinetics of Ca2+ release from sarcoplasmic reticulum and binding to muscle protein filaments, in response to neural activation. The second part is based on A. V. Hill's mechanical model of muscle, consisting of elastic and contractile elements in series, the latter obeying known physiological properties. The parameters of the model are determined by fitting the appropriate mathematical solutions to data recorded from isolated lamprey muscle activated under conditions of constant length or rate of change of length. The model is then used to predict the forces developed under conditions of applied sinusoidal length changes, and the results compared with corresponding data. The most significant advance of this model is the incorporation of work-dependent deactivation, whereby a muscle that has been shortening under load generates less force after the shortening ceases than otherwise expected. In addition, the stiffness in this model is not constant but increases with increasing activation. The model yields a closer prediction to data than has been obtained before, and can thus prove an important component of investigations of the neural—mechanical—environmental interactions that occur during natural movements. PMID:20118315

The interaction of respiration and visual feedback on the control of force and neural activation of the agonist muscle

PubMed Central

Baweja, Harsimran S.; Patel, Bhavini K.; Neto, Osmar P.; Christou, Evangelos A.

2011-01-01

The purpose of this study was to compare force variability and the neural activation of the agonist muscle during constant isometric contractions at different force levels when the amplitude of respiration and visual feedback were varied. Twenty young adults (20–32 years, 10 men and 10 women) were instructed to accurately match a target force at 15 and 50% of their maximal voluntary contraction (MVC) with abduction of the index finger while controlling their respiration at different amplitudes (85, 100 and 125% normal) in the presence and absence of visual feedback. Each trial lasted 22 s and visual feedback was removed from 8–12 to 16–20 s. Each subject performed 3 trials with each respiratory condition at each force level. Force variability was quantified as the standard deviation of the detrended force data. The neural activation of the first dorsal interosseus (FDI) was measured with bipolar surface electrodes placed distal to the innervation zone. Relative to normal respiration, force variability increased significantly only during high-amplitude respiration (~63%). The increase in force variability from normal- to high-amplitude respiration was strongly associated with amplified force oscillations from 0–3 Hz (R2 ranged from .68 – .84; p < .001). Furthermore, the increase in force variability was exacerbated in the presence of visual feedback at 50% MVC (vision vs. no-vision: .97 vs. .87 N) and was strongly associated with amplified force oscillations from 0–1 Hz (R2 = .82) and weakly associated with greater power from 12–30 Hz (R2 = .24) in the EMG of the agonist muscle. Our findings demonstrate that high-amplitude respiration and visual feedback of force interact and amplify force variability in young adults during moderate levels of effort. PMID:21546109

The rotation-vibration structure of the SO 2 C 1B 2 state explained by a new internal coordinate force field

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

Jiang, Jun; Park, G. Barratt; Field, Robert W.

A new quartic force field for the SO 2 C ~ 1B 2 state has been derived, based on high resolution data from S 16O 2 and S 18O 2. Included are eight b 2 symmetry vibrational levels of S 16O 2 reported in the first paper of this series [G. B. Park, et al., J. Chem. Phys. 144, 144311 (2016)]. Many of the experimental observables not included in the fit, such as the Franck-Condon intensities and the Coriolis-perturbed effective C rotational constants of highly anharmonic C ~ state vibrational levels, are well reproduced using our force field. Because themore » two stretching modes of the C ~ state are strongly coupled via Fermi-133 interaction, the vibrational structure of the C state is analyzed in a Fermi-system basis set, constructed explicitly in this work via partial diagonalization of the vibrational Hamiltonian. The physical significance of the Fermi-system basis is discussed in terms of semiclassical dynamics, based on study of Fermi-resonance systems by Kellman and coworkers [M. E. Kellman and L. Xiao, J. Chem. Phys. 93, 5821 (1990)]. By diagonalizing the vibrational Hamiltonian in the Fermi-system basis, the vibrational characters of all vibrational levels can be determined unambiguously. It is shown that the bending mode cannot be treated separately from the coupled stretching modes, particularly at vibrational energies of more than 2000 cm –1. Based on our force field, the structure of the Coriolis interactions in the C ~ state of SO 2 is also discussed. As a result, we identify the origin of the alternating patterns in the effective C rotational constants of levels in the vibrational progressions of the symmetry-breaking mode, ν β (which correlates with the antisymmetric stretching mode in our assignment scheme).« less

The rotation-vibration structure of the SO 2 C 1B 2 state explained by a new internal coordinate force field

DOE PAGES

Jiang, Jun; Park, G. Barratt; Field, Robert W.

2016-04-14

A new quartic force field for the SO 2 C ~ 1B 2 state has been derived, based on high resolution data from S 16O 2 and S 18O 2. Included are eight b 2 symmetry vibrational levels of S 16O 2 reported in the first paper of this series [G. B. Park, et al., J. Chem. Phys. 144, 144311 (2016)]. Many of the experimental observables not included in the fit, such as the Franck-Condon intensities and the Coriolis-perturbed effective C rotational constants of highly anharmonic C ~ state vibrational levels, are well reproduced using our force field. Because themore » two stretching modes of the C ~ state are strongly coupled via Fermi-133 interaction, the vibrational structure of the C state is analyzed in a Fermi-system basis set, constructed explicitly in this work via partial diagonalization of the vibrational Hamiltonian. The physical significance of the Fermi-system basis is discussed in terms of semiclassical dynamics, based on study of Fermi-resonance systems by Kellman and coworkers [M. E. Kellman and L. Xiao, J. Chem. Phys. 93, 5821 (1990)]. By diagonalizing the vibrational Hamiltonian in the Fermi-system basis, the vibrational characters of all vibrational levels can be determined unambiguously. It is shown that the bending mode cannot be treated separately from the coupled stretching modes, particularly at vibrational energies of more than 2000 cm –1. Based on our force field, the structure of the Coriolis interactions in the C ~ state of SO 2 is also discussed. As a result, we identify the origin of the alternating patterns in the effective C rotational constants of levels in the vibrational progressions of the symmetry-breaking mode, ν β (which correlates with the antisymmetric stretching mode in our assignment scheme).« less

On possible microscopic origins of the swelling of neutral lipid bilayers induced by simple salts.

PubMed

Manciu, Marian; Ruckenstein, Eli

2007-05-01

It was recently suggested that the swelling of neutral multilipid bilayers upon addition of a salt can be simply explained only by the electrolyte screening of the van der Waals attractions, while assuming that the hydration force and the repulsion due to thermal undulations of membranes are unaffected by the salt. While we agree that the screening of the van der Waals interactions plays a role, we suggest that the increase in the hydration force upon addition of a salt has also to be taken into account. In a statistical model, which accounts for the membrane undulations, parameters could be found to explain the multibilayer swelling even when the van der Waals attraction is considered unaffected by the electrolyte screening. These results point out that the decrease by a factor of three of the Hamaker constant upon addition of a salt, suggested recently to be responsible for the swelling of neutral multilipid bilayers, is perhaps too large, and a smaller decrease in Hamaker constant, coupled with the above mentioned effects might explain the swelling.

Binding interaction between rice glutelin and amylose: Hydrophobic interaction and conformational changes.

PubMed

Xu, Xingfeng; Liu, Wei; Zhong, Junzhen; Luo, Liping; Liu, Chengmei; Luo, Shunjing; Chen, Lin

2015-11-01

The interaction of rice glutelin (RG) with amylose was characterized by spectroscopic and molecular docking studies. The intrinsic fluorescence of RG increased upon the addition of amylose. The binding sites, binding constant and thermodynamic features indicated that binding process was spontaneous and the main driving force of the interaction was hydrophobic interaction. The surface hydrophobicity of RG decreased with increasing amount of amylose. Furthermore, synchronous fluorescence and circular dichroism (CD) spectra provided data concerning conformational and micro-environmental changes of RG. With the concentration of amylose increasing, the polarity around the tyrosine residues increased while the hydrophobicity decreased. Alteration of protein conformation was observed with increasing of α-helix and reducing of β-sheet. Finally, a visual representation of two binding sites located in the amorphous area of RG was presented by molecular modeling studies. Copyright © 2015 Elsevier B.V. All rights reserved.

An involuntary stereotypical grasp tendency pervades voluntary dynamic multifinger manipulation

PubMed Central

Rácz, Kornelius; Brown, Daniel

2012-01-01

We used a novel apparatus with three hinged finger pads to characterize collaborative multifinger interactions during dynamic manipulation requiring individuated control of fingertip motions and forces. Subjects placed the thumb, index, and middle fingertips on each hinged finger pad and held it—unsupported—with constant total grasp force while voluntarily oscillating the thumb's pad. This task combines the need to 1) hold the object against gravity while 2) dynamically reconfiguring the grasp. Fingertip force variability in this combined motion and force task exhibited strong synchrony among normal (i.e., grasp) forces. Mechanical analysis and simulation show that such synchronous variability is unnecessary and cannot be explained solely by signal-dependent noise. Surprisingly, such variability also pervaded control tasks requiring different individuated fingertip motions and forces, but not tasks without finger individuation such as static grasp. These results critically extend notions of finger force variability by exposing and quantifying a pervasive challenge to dynamic multifinger manipulation: the need for the neural controller to carefully and continuously overlay individuated finger actions over mechanically unnecessary synchronous interactions. This is compatible with—and may explain—the phenomenology of strong coupling of hand muscles when this delicate balance is not yet developed, as in early childhood, or when disrupted, as in brain injury. We conclude that the control of healthy multifinger dynamic manipulation has barely enough neuromechanical degrees of freedom to meet the multiple demands of ecological tasks and critically depends on the continuous inhibition of synchronous grasp tendencies, which we speculate may be of vestigial evolutionary origin. PMID:22956798

Vacuum-Assisted, Constant-Force Exercise Device

NASA Technical Reports Server (NTRS)

Hansen, Christopher P.; Jensen, Scott

2006-01-01

The vacuum-assisted, constant-force exercise device (VAC-FED) has been proposed to fill a need for a safe, reliable exercise machine that would provide constant loads that could range from 20 to 250 lb (0.09 to 1.12 kN) with strokes that could range from 6 to 36 in. (0.15 to 0.91 m). The VAC-FED was originally intended to enable astronauts in microgravity to simulate the lifting of free weights, but it could just as well be used on Earth for simulated weight lifting and other constant-force exercises. Because the VAC-FED would utilize atmospheric/vacuum differential pressure instead of weights to generate force, it could weigh considerably less than either a set of free weights or a typical conventional exercise machine based on weights. Also, the use of atmospheric/ vacuum differential pressure to generate force would render the VAC-FED inherently safer, relative to free weights and to conventional exercise machines that utilize springs to generate forces. The overall function of the VAC-FED would be to generate a constant tensile force in an output cable, which would be attached to a bar, handle, or other exercise interface. The primary force generator in the VAC-FED would be a piston in a cylinder. The piston would separate a volume vented to atmosphere at one end of the cylinder from an evacuated volume at the other end of the cylinder (see figure). Hence, neglecting friction at the piston seals, the force generated would be nearly constant equal to the area of the piston multiplied by the atmospheric/vacuum differential pressure. In the vented volume in the cylinder, a direct-force cable would be looped around a pulley on the piston, doubling the stroke and halving the tension. One end of the direct-force cable would be anchored to a cylinder cap; the other end of the direct-force cable would be wrapped around a variable-ratio pulley that would couple tension to the output cable. As its name suggests, the variable-ratio pulley would contain a mechanism that could be used to vary the ratio between the tension in the direct-force cable and the tension in the output cable. This mechanism could contain gears, pulleys, and/or levers, for example.

Inhibition of Catalase by Tea Catechins in Free and Cellular State: A Biophysical Approach

PubMed Central

Pal, Sandip; Dey, Subrata Kumar; Saha, Chabita

2014-01-01

Tea flavonoids bind to variety of enzymes and inhibit their activities. In the present study, binding and inhibition of catalase activity by catechins with respect to their structure-affinity relationship has been elucidated. Fluorimetrically determined binding constants for (−)-epigallocatechin gallate (EGCG) and (−)-epicatechin gallate (ECG) with catalase were observed to be 2.27×106 M−1 and 1.66×106 M−1, respectively. Thermodynamic parameters evidence exothermic and spontaneous interaction between catechins and catalase. Major forces of interaction are suggested to be through hydrogen bonding along with electrostatic contributions and conformational changes. Distinct loss of α-helical structure of catalase by interaction with EGCG was captured in circular dichroism (CD) spectra. Gallated catechins demonstrated higher binding constants and inhibition efficacy than non-gallated catechins. EGCG exhibited maximum inhibition of pure catalase. It also inhibited cellular catalase in K562 cancer cells with significant increase in cellular ROS and suppression of cell viability (IC50 54.5 µM). These results decipher the molecular mechanism by which tea catechins interact with catalase and highlight the potential of gallated catechin like EGCG as an anticancer drug. EGCG may have other non-specific targets in the cell, but its anticancer property is mainly defined by ROS accumulation due to catalase inhibition. PMID:25025898

Observation of aggregation triggered by Resonance Energy Transfer (RET) induced intermolecular pairing force.

PubMed

Pan, Xiaoyong; Wang, Weizhi; Ke, Lin; Zhang, Nan

2017-07-20

In this report, we showed the existence of RET induced intermolecular pairing force by comparing their fluorescence behaviors under room illumination vs standing in dark area for either PFluAnt solution or PFluAnt&PFOBT mixture. Their prominent emission attenuation under room illumination brought out the critical role of photo, i.e. RET induced intermolecular pairing force in induction of polymer aggregation. Constant UV-Vis absorption and fluorescence spectra in terms of both peak shapes and maximum wavelengths implied no chemical decomposition was involved. Recoverable fluorescence intensity, fluorescence lifetime as well as NMR spectra further exclude photo induced decomposition. The controllable on/off state of RET induced intermolecular pairing force was verified by the masking effect of outside PFluAnt solution which function as filter to block the excitation of inside PFluAnt and thus off the RET induced intermolecular pairing force. Theoretical calculation suggest that magnitude of RET induced intermolecular pairing force is on the same scale as that of van der Waals interaction. Although the absolute magnitude of RET induced intermolecular pairing force was not tunable, its effect can be magnified by intentionally turn it "on", which was achieved by irradiance with 5 W desk lamp in this report.

Exploring Local Electrostatic Effects with Scanning Probe Microscopy: Implications for Piezoresponse Force Microscopy and Triboelectricity

DOE PAGES

Balke, Nina; Maksymovych, Petro; Jesse, Stephen; ...

2014-09-25

The implementation of contact mode Kelvin probe force microscopy (KPFM) utilizes the electrostatic interactions between tip and sample when the tip and sample are in contact with each other. Surprisingly, the electrostatic forces in contact are large enough to be measured even with tips as stiff as 4.5 N/m. As for traditional non-contact KPFM, the signal depends strongly on electrical properties of the sample, such as the dielectric constant, and the tip-properties, such as the stiffness. Since the tip is in contact with the sample, bias-induced changes in the junction potential between tip and sample can be measured with highermore » lateral and temporal resolution compared to traditional non-contact KPFM. Significant and reproducible variations of tip-surface capacitance are observed and attributed to surface electrochemical phenomena. Lastly, observations of significant surface charge states at zero bias and strong hysteretic electromechanical responses at non-ferroelectric surface have significant implications for fields such as triboelectricity and piezoresponse force microscopy.« less

Predicting water-to-cyclohexane partitioning of the SAMPL5 molecules using dielectric balancing of force fields.

PubMed

Paranahewage, S Shanaka; Gierhart, Cassidy S; Fennell, Christopher J

2016-11-01

Alchemical transformation of solutes using classical fixed-charge force fields is a popular strategy for assessing the free energy of transfer in different environments. Accurate estimations of transfer between phases with significantly different polarities can be difficult because of the static nature of the force fields. Here, we report on an application of such calculations in the SAMPL5 experiment that also involves an effort in balancing solute and solvent interactions via their expected static dielectric constants. This strategy performs well with respect to predictive accuracy and correlation with unknown experimental values. We follow this by performing a series of retrospective investigations which highlight the potential importance of proper balancing in these systems, and we use a null hypothesis analysis to explore potential biases in the comparisons with experiment. The collective findings indicate that considerations of force field compatibility through dielectric behavior is a potential strategy for future improvements in transfer processes between disparate environments.

Forces on intraocular lens haptics induced by capsular fibrosis. An experimental study.

PubMed

Guthoff, R; Abramo, F; Draeger, J; Chumbley, L C; Lang, G K; Neumann, W

1990-01-01

Electronic dynamometry measurements, performed upon intraocular lens (IOL) haptics of prototype one-piece three-loop silicone lenses, accurately defined the relationships between elastic force and haptic displacement. Lens implantations in the capsular bag of dogs (loop span equal to capsular bag diameter, loops underformed immediately after the operation) were evaluated macrophotographically 5-8 months postoperatively. The highly constant elastic property of silicon rubber permitted quantitative correlation of subsequent in vivo haptic displacement with the resultant force vectors responsible for tissue contraction. The lens optics were well centered in 17 (85%) and slightly offcenter in 3 (15%) of 20 implanted eyes. Of the 60 supporting loops, 28 could be visualized sufficiently well to permit reliable haptic measurement. Of these 28, 20 (71%) were clearly displaced, ranging from 0.45 mm away from to 1.4 mm towards the lens' optic center. These extremes represented resultant vector forces of 0.20 and 1.23 mN respectively. Quantitative vector analysis permits better understanding of IOL-capsular interactions.

Effects of hierarchical structures and insulating liquid media on adhesion

NASA Astrophysics Data System (ADS)

Yang, Weixu; Wang, Xiaoli; Li, Hanqing; Song, Xintao

2017-11-01

Effects of hierarchical structures and insulating liquid media on adhesion are investigated through a numerical adhesive contact model established in this paper, in which hierarchical structures are considered by introducing the height distribution into the surface gap equation, and media are taken into account through the Hamaker constant in Lifshitz-Hamaker approach. Computational methods such as inexact Newton method, bi-conjugate stabilized (Bi-CGSTAB) method and fast Fourier transform (FFT) technique are employed to obtain the adhesive force. It is shown that hierarchical structured surface exhibits excellent anti-adhesive properties compared with flat, micro or nano structured surfaces. Adhesion force is more dependent on the sizes of nanostructures than those of microstructures, and the optimal ranges of nanostructure pitch and maximum height for small adhesion force are presented. Insulating liquid media effectively decrease the adhesive interaction and 1-bromonaphthalene exhibits the smallest adhesion force among the five selected media. In addition, effects of hierarchical structures with optimal sizes on reducing adhesion are more obvious than those of the selected insulating liquid media.

Ligands of low electronegativity in the vsepr model: molecular pseudohalides

NASA Astrophysics Data System (ADS)

Glidewell, Christopher; Holden, H. Diane

Equilibrium structures and force constants at linearity, for the skeletal bending mode δ(RNX) have been calculated in the MNDO approximation for 67 isocyanates, isothio-cyanates and azides, RNXY (XY = CO, CS or N 2) and the corresponding structures and force constants, δ(RCN), for 12 fulminates RCNO. Fulminates all have linear skeletons, but for RNXY the molecular skeleton is linear at atom X only if it is linear at N also ; otherwise the skeleton RNXY has a trans planar structure. Bending force constants are large and negative for all azides studied, negative for methyl and substituted methyl isocyanates and isothiocyanates and very small and positive for silyl and substituted silyl isothiocyanates: for silyl and substituted silyl isocyanales, the force constant is small and positive when the R group has effective C2v symmetry, but small and negative when the R group has only effective Cs symmetry.

Comparative evaluation of the powder and compression properties of various grades and brands of microcrystalline cellulose by multivariate methods.

PubMed

Haware, Rahul V; Bauer-Brandl, Annette; Tho, Ingunn

2010-01-01

The present work challenges a newly developed approach to tablet formulation development by using chemically identical materials (grades and brands of microcrystalline cellulose). Tablet properties with respect to process and formulation parameters (e.g. compression speed, added lubricant and Emcompress fractions) were evaluated by 2(3)-factorial designs. Tablets of constant true volume were prepared on a compaction simulator at constant pressure (approx. 100 MPa). The highly repeatable and accurate force-displacement data obtained was evaluated by simple 'in-die' Heckel method and work descriptors. Relationships and interactions between formulation, process and tablet parameters were identified and quantified by multivariate analysis techniques; principal component analysis (PCA) and partial least square regressions (PLS). The method proved to be able to distinguish between different grades of MCC and even between two different brands of the same grade (Avicel PH 101 and Vivapur 101). One example of interaction was studied in more detail by mixed level design: The interaction effect of lubricant and Emcompress on elastic recovery of Avicel PH 102 was demonstrated to be complex and non-linear using the development tool under investigation.

Binding behaviors of greenly synthesized silver nanoparticles - Lysozyme interaction: Spectroscopic approach

NASA Astrophysics Data System (ADS)

Roy, Swarup

2018-02-01

Interaction of greenly synthesized silver nanoparticles (SNP) and lysozyme (Lys) has been studied using spectroscopy. From UV-Vis study it is observed that a moderate association constant (Kapp) of 5.36 × 104 L/mol giving an indication of interaction. Fluorescence emission and time resolved study, confirm static mode of quenching phenomena and the binding constant (Kb) was 25.12, 3.98 and 1.99 × 103 L/mol at 298, 305 and 312 K respectively and the number of binding sites (n) was found to be ∼1. Using temperature dependent fluorimetric data, thermodynamic parameters calculated (Enthalpy change, ΔH = -143.95 kJ/mol, Entropy change, ΔS = -400.32 J/mol/K, Gibbs free energy change, ΔG = -24.66 kJ/mol at 298 K) and resulting insight indicative of weak force (van der Walls interaction & H-bonding) as key feature for the Lys-SNP interaction. By following Förster's non-radiative energy transfer (FRET) theory, average binding distance (r = 3.05 nm) was calculated and observed that nonradiative type energy transfer between SNP and Lys. What is more, circular dichroism (CD) spectra indicates presence of SNP does not display substantial alteration in the secondary structure of Lys. Hence, this results may be very useful for the well thought of essential aspects of binding between the Lys and SNP.

Studies on the interaction of BDE-47 and BDE-209 with acetylcholinesterase (AChE) based on the neurotoxicity through fluorescence, UV-vis spectra, and molecular docking.

PubMed

Wang, Shutao; Wu, Chuan; Liu, Zhisheng; You, Hong

2018-05-01

The neurotoxicity of polybrominated diphenyl ethers (PBDEs) has been of concern. Acetylcholinesterase (AChE) is a critical enzyme in the central and peripheral nervous system related to neurotoxicity. The interaction between BDE-47, BDE-209, and AChE was investigated through fluorescence and UV-vis spectra combined with molecular docking. Both BDE-47 and BDE-209 bound with AChE and changed the microenvironment of some amino acid residues, resulting in a change of AChE conformation. Hydrophobic interaction is the main binding force between BDE-47, BDE-209, and AChE, and electrostatic interaction exists according to the thermodynamic parameters of the interaction between them. A hydrophobic interaction of BDE-47-AChE and BDE-209-AChE has been confirmed through molecular docking to dominate the binding force. The binding constants of BDE-47-AChE and BDE-209-AChE were 4.2 × 10 4 and 4.1 × 10 4  L/mol, respectively, and the lowest binding energies of BDE-47-AChE and BDE-209-AChE were -7.8 and -5.9 kJ/mol, respectively. BDE-47 is more likely to bind with AChE than BED-209. Copyright © 2018 Elsevier B.V. All rights reserved.

The influence of tip shape on bending force during needle insertion

PubMed Central

van de Berg, Nick J.; de Jong, Tonke L.; van Gerwen, Dennis J.; Dankelman, Jenny; van den Dobbelsteen, John J.

2017-01-01

Steering of needles involves the planning and timely modifying of instrument-tissue force interactions to allow for controlled deflections during the insertion in tissue. In this work, the effect of tip shape on these forces was studied using 10 mm diameter needle tips. Six different tips were selected, including beveled and conical versions, with or without pre-bend or pre-curve. A six-degree-of-freedom force/torque sensor measured the loads during indentations in tissue simulants. The increased insertion (axial) and bending (radial) forces with insertion depth — the force-displacement slopes — were analyzed. Results showed that the ratio between radial and axial forces was not always proportional. This means that the tip load does not have a constant orientation, as is often assumed in mechanics-based steering models. For all tip types, the tip-load assumed a more radial orientation with increased axial load. This effect was larger for straight tips than for pre-bent or pre-curved tips. In addition, the force-displacement slopes were consistently higher for (1) increased tip angles, and for (2) beveled tips compared to conical tips. Needles with a bent or curved tip allow for an increased bending force and a decreased variability of the tip load vector orientation. PMID:28074939

Electrostatic forces in the Poisson-Boltzmann systems

NASA Astrophysics Data System (ADS)

Xiao, Li; Cai, Qin; Ye, Xiang; Wang, Jun; Luo, Ray

2013-09-01

Continuum modeling of electrostatic interactions based upon numerical solutions of the Poisson-Boltzmann equation has been widely used in structural and functional analyses of biomolecules. A limitation of the numerical strategies is that it is conceptually difficult to incorporate these types of models into molecular mechanics simulations, mainly because of the issue in assigning atomic forces. In this theoretical study, we first derived the Maxwell stress tensor for molecular systems obeying the full nonlinear Poisson-Boltzmann equation. We further derived formulations of analytical electrostatic forces given the Maxwell stress tensor and discussed the relations of the formulations with those published in the literature. We showed that the formulations derived from the Maxwell stress tensor require a weaker condition for its validity, applicable to nonlinear Poisson-Boltzmann systems with a finite number of singularities such as atomic point charges and the existence of discontinuous dielectric as in the widely used classical piece-wise constant dielectric models.

Thermodynamic properties of liquid Au–Cu–Sn alloys determined from electromotive force measurements

PubMed Central

Guo, Zhongnan; Hindler, Michael; Yuan, Wenxia; Mikula, Adolf

2011-01-01

The thermodynamic properties of the ternary Au–Cu–Sn system were determined with the electromotive force (EMF) method using a liquid electrolyte. Three different cross-sections with constant Au:Cu ratios of 3:1, 1:1, and 1:3 were applied to measure the thermodynamic properties of the ternary system in the temperature range between the liquidus temperature of the alloys and 1023 K. The partial free energies of Sn in liquid Au–Cu–Sn alloys were obtained from EMF data. The integral Gibbs free energy and the integral enthalpy at 900 K were calculated by Gibbs–Duhem integration. The ternary interaction parameters were evaluated using the Redlich–Kister–Muggianu polynomial. PMID:22039311

Study on interaction of mangiferin to insulin and glucagon in ternary system

NASA Astrophysics Data System (ADS)

Lin, Hui; Chen, Rui; Liu, Xiaoyan; Sheng, Fenling; Zhang, Haixia

2010-05-01

The binding of mangiferin to insulin and glucagon was investigated in the presence and absence of another Peptide by optical spectroscopy. Fluorescence titration experiments revealed that mangiferin quenched the intrinsic fluorescence of insulin and glucagon by static quenching. The ratios of binding constants of glucagon-mangiferin to insulin-mangiferin at different temperatures were calculated in "pure" and ternary system, respectively. The results indicated that the Peptides were competitive with each other to act on mangiferin. Values of the thermodynamic parameters and the experiments of pH effect proved that the key interacting forces between mangiferin and the Peptides were hydrophobic interaction. In addition, UV-vis absorption, synchronous fluorescence and Fourier transform infrared measurements showed that the conformation of insulin and glucagon were changed after adding mangiferin.

Biophysical insights into the interaction of clofazimine with human alpha 1-acid glycoprotein: a multitechnique approach.

PubMed

Ajmal, Mohammad Rehan; Almutairi, Fahad; Zaidi, Nida; Alam, Parvez; Siddiqi, Mohammad Khursheed; Khan, Mohsin Vahid; Zaman, Masihuz; Ishtikhar, Mohd; Khan, Rizwan Hasan

2018-04-25

Alpha1-acid glycoprotein (AAG) is a major acute phase protein of human plasma. Binding of clofazimine to AAG is investigated using optical spectroscopy and molecular docking tools. We found significant quenching of intrinsic fluorescence of AAG upon the binding of clofazimine, binding mode is static with binding constant of 3.52 × 10 4 at 298 K. The Gibbs free energy change is found to be negative for the interaction of clofazimine with AAG indicating spontaneity of the binding process. Binding of clofazimine induced ordered structure in protein and lead to molecular compaction. Molecular docking results indicate the binding site is located in the central beta barrel, hydrogen bonding and hydrophobic interactions are main bonding forces between AAG-clofazimine.

Chaos and the (un)predictability of evolution in a changing environment

PubMed Central

Rego-Costa, Artur; Débarre, Florence; Chevin, Luis-Miguel

2018-01-01

Among the factors that may reduce the predictability of evolution, chaos, characterized by a strong dependence on initial conditions, has received much less attention than randomness due to genetic drift or environmental stochasticity. It was recently shown that chaos in phenotypic evolution arises commonly under frequency-dependent selection caused by competitive interactions mediated by many traits. This result has been used to argue that chaos should often make evolutionary dynamics unpredictable. However, populations also evolve largely in response to external changing environments, and such environmental forcing is likely to influence the outcome of evolution in systems prone to chaos. We investigate how a changing environment causing oscillations of an optimal phenotype interacts with the internal dynamics of an eco-evolutionary system that would be chaotic in a constant environment. We show that strong environmental forcing can improve the predictability of evolution, by reducing the probability of chaos arising, and by dampening the magnitude of chaotic oscillations. In contrast, weak forcing can increase the probability of chaos, but it also causes evolutionary trajectories to track the environment more closely. Overall, our results indicate that, although chaos may occur in evolution, it does not necessarily undermine its predictability. PMID:29235104

Effect of Ionic Strength and Surface Charge Density on the Kinetics of Cellulose Nanocrystal Thin Film Swelling.

PubMed

Reid, Michael S; Kedzior, Stephanie A; Villalobos, Marco; Cranston, Emily D

2017-08-01

This work explores cellulose nanocrystal (CNC) thin films (<50 nm) and particle-particle interactions by investigating film swelling in aqueous solutions with varying ionic strength (1-100 mM). CNC film hydration was monitored in situ via surface plasmon resonance, and the kinetics of liquid uptake were quantified. The contribution of electrostatic double-layer forces to film swelling was elucidated by using CNCs with different surface charges (anionic sulfate half ester groups, high and low surface charge density, and cationic trimethylammonium groups). Total water uptake in the thin films was found to be independent of ionic strength and surface chemistry, suggesting that in the aggregated state van der Waals forces dominate over double-layer forces to hold the films together. However, the rate of swelling varied significantly. The water uptake followed Fickian behavior, and the measured diffusion constants decreased with the ionic strength gradient between the film and the solution. This work highlights that nanoparticle interactions and dispersion are highly dependent on the state of particle aggregation and that the rate of water uptake in aggregates and thin films can be tailored based on surface chemistry and solution ionic strength.

Interaction of phenolic acids and their derivatives with human serum albumin: Structure-affinity relationships and effects on antioxidant activity.

PubMed

Zhang, Yunyue; Wu, Simin; Qin, Yinghui; Liu, Jiaxin; Liu, Jingwen; Wang, Qingyu; Ren, Fazheng; Zhang, Hao

2018-02-01

In this study, 111 phenolic acids and their derivatives were chosen to investigate their structure-affinity relationships when binding to human serum albumin (HSA), and effects on their antioxidant activity. A comprehensive mathematical model was employed to calculate the binding constants, using a fluorescence quenching method, and this was corrected for the inner-filter effect to improve accuracy. We found that a hydroxy group at the 2-position of the benzene ring exerted a positive effect on the affinities, while a 4-hydroxy substituent had a negative influence. Both methylation of the hydroxy groups and replacing the hydroxy groups with methyl groups at the 3- and 4-positions of the benzene ring enhanced the binding affinities. Hydrophobic force and hydrogen bonding were binding forces for the phenolic acids, and their methyl esters, respectively. The antioxidant activity of the HSA-phenolic acid interaction compounds was higher than that of the phenolic acids alone. Copyright © 2017. Published by Elsevier Ltd.

PLASS: Protein-ligand affinity statistical score a knowledge-based force-field model of interaction derived from the PDB

NASA Astrophysics Data System (ADS)

Ozrin, V. D.; Subbotin, M. V.; Nikitin, S. M.

2004-04-01

We have developed PLASS (Protein-Ligand Affinity Statistical Score), a pair-wise potential of mean-force for rapid estimation of the binding affinity of a ligand molecule to a protein active site. This scoring function is derived from the frequency of occurrence of atom-type pairs in crystallographic complexes taken from the Protein Data Bank (PDB). Statistical distributions are converted into distance-dependent contributions to the Gibbs free interaction energy for 10 atomic types using the Boltzmann hypothesis, with only one adjustable parameter. For a representative set of 72 protein-ligand structures, PLASS scores correlate well with the experimentally measured dissociation constants: a correlation coefficient R of 0.82 and RMS error of 2.0 kcal/mol. Such high accuracy results from our novel treatment of the volume correction term, which takes into account the inhomogeneous properties of the protein-ligand complexes. PLASS is able to rank reliably the affinity of complexes which have as much diversity as in the PDB.

Investigation of the binding between pepsin and nucleoside analogs by spectroscopy and molecular simulation.

PubMed

Li, Zhen; Li, Zhigang; Yang, Lingling; Xie, Yuanzhe; Shi, Jie; Wang, Ruiyong; Chang, Junbiao

2015-03-01

In this paper, the interactions of pepsin with CYD (cytidine) or nucleoside analogs, including FNC (2'-deoxy-2'-β-fluoro-4'-azidocytidine) and CMP (cytidine monophosphate), were investigated by fluorescence, UV-visible absorption and synchronous fluorescence spectroscopy under mimic physiological conditions. The results indicated that FNC (CYD/CMP) caused the fluorescence quenching by the formation of complex. The binding constants and thermo-dynamic parameters at three different temperatures were obtained. The hydrophobic and electrostatic interactions were the predominant intermolecular forces to stabilize the complex. The F atom in FNC might weaken the binding of nucleoside analog to pepsin. Results showed that CYD was the strongest quencher and bound to pepsin with higher affinity.

Pressure-volume relations and bulk modulus under pressure of tetrahedral compounds

NASA Astrophysics Data System (ADS)

Soma, T.; Takahashi, Y.; Kagaya, H.-M.

1985-03-01

The pressure-volume relation and the compression effect on the bulk modulus of tetrahedral compounds such as GaP, InP, ZnS, ZnSe, ZnTe and CdTe are investigated from the electronic theory of solids by using a recently presented binding force, which includes mainly covalent interactions in the pseudopotential formalism and partially ionic interactions. The calculated results of the pressure-volume relations involving the pressure-induced phase transition are useful when comparing with the experimental data under high pressure. The calculated bulk modulus of these compounds increases as the crystal volume decreases. Further, the pressure derivative of bulk modulus is not constant and decreases with the reduction of the crystal volume.

Compartmentalized storage tank for electrochemical cell system

NASA Technical Reports Server (NTRS)

Piecuch, Benjamin Michael (Inventor); Dalton, Luke Thomas (Inventor)

2010-01-01

A compartmentalized storage tank is disclosed. The compartmentalized storage tank includes a housing, a first fluid storage section disposed within the housing, a second fluid storage section disposed within the housing, the first and second fluid storage sections being separated by a movable divider, and a constant force spring. The constant force spring is disposed between the housing and the movable divider to exert a constant force on the movable divider to cause a pressure P1 in the first fluid storage section to be greater than a pressure P2 in the second fluid storage section, thereby defining a pressure differential.

Vibrational properties of TaW alloy using modified embedded atom method potential

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

Chand, Manesh, E-mail: maneshchand@gmail.com; Uniyal, Shweta; Joshi, Subodh

2016-05-06

Force-constants up to second neighbours of pure transition metal Ta and TaW alloy are determined using the modified embedded atom method (MEAM) potential. The obtained force-constants are used to calculate the phonon dispersion of pure Ta and TaW alloy. As a further application of MEAM potential, the force-constants are used to calculate the local vibrational density of states and mean square thermal displacements of pure Ta and W impurity atoms with Green’s function method. The calculated results are found to be in agreement with the experimental measurements.

Analysis of capacitive force acting on a cantilever tip at solid/liquid interfaces

NASA Astrophysics Data System (ADS)

Umeda, Ken-ichi; Kobayashi, Kei; Oyabu, Noriaki; Hirata, Yoshiki; Matsushige, Kazumi; Yamada, Hirofumi

2013-04-01

Dielectric properties of biomolecules or biomembranes are directly related to their structures and biological activities. Capacitance force microscopy based on the cantilever deflection detection is a useful scanning probe technique that can map local dielectric constant. Here we report measurements and analysis of the capacitive force acting on a cantilever tip at solid/liquid interfaces induced by application of an alternating voltage to explore the feasibility of the measurements of local dielectric constant by the voltage modulation technique in aqueous solutions. The results presented here suggest that the local dielectric constant measurements by the conventional voltage modulation technique are basically possible even in polar liquid media. However, the cantilever deflection is not only induced by the electrostatic force, but also by the surface stress, which does not include the local dielectric information. Moreover, since the voltage applied between the tip and sample are divided by the electric double layer and the bulk polar liquid, the capacitive force acting on the apex of the tip are strongly attenuated. For these reasons, the lateral resolution in the local dielectric constant measurements is expected to be deteriorated in polar liquid media depending on the magnitude of dielectric response. Finally, we present the criteria for local dielectric constant measurements with a high lateral resolution in polar liquid media.

Numerical simulations of stick-slip in fluid saturated granular fault gouge

NASA Astrophysics Data System (ADS)

Dorostkar, O.; Johnson, P. A.; Guyer, R. A.; Marone, C.; Carmeliet, J.

2016-12-01

Fluids play a key role in determining the frictional strength and stability of faults. For example, fluid flow and fluid-solid interaction in fault gouge can trigger seismicity, alter earthquake nucleation properties and cause fault zone weakening. We present results of 3D numerical simulations of stick-slip behavior in dry and saturated granular fault gouge. In the saturated case, the gouge is fully saturated and drainage is possible through the boundaries. We model the solid phase (particles) with the discrete element method (DEM) while the fluid is described by the Navier-Stokes equations and solved by computational fluid dynamics (CFD). In our model, granular gouge is sheared between two rough plates under boundary conditions of constant normal stress and constant shearing velocity at the layer boundaries. A phase-space study including shearing velocity and normal stress is taken to identify the conditions for stick-slip regime. We analyzed slip events for dry and saturated cases to determine shear stress drop, released kinetic energy and compaction. The presence of fluid tends to cause larger slip events. We observe a close correlation between the kinetic energy of the particles and of the fluid. In short, during slip, fluid flow induced by the failure and compaction of the granular system, mobilizes the particles, which increases their kinetic energy, leading to greater slip. We further observe that the solid-fluid interaction forces are equal or larger than the solid-solid interaction forces during the slip event, indicating the important influence of the fluid on the granular system. Our simulations can explain the behaviors observed in experimental studies and we are working to apply our results to tectonic faults.

Students’ understanding of forces: Force diagrams on horizontal and inclined plane

NASA Astrophysics Data System (ADS)

Sirait, J.; Hamdani; Mursyid, S.

2018-03-01

This study aims to analyse students’ difficulties in understanding force diagrams on horizontal surfaces and inclined planes. Physics education students (pre-service physics teachers) of Tanjungpura University, who had completed a Basic Physics course, took a Force concept test which has six questions covering three concepts: an object at rest, an object moving at constant speed, and an object moving at constant acceleration both on a horizontal surface and on an inclined plane. The test is in a multiple-choice format. It examines the ability of students to select appropriate force diagrams depending on the context. The results show that 44% of students have difficulties in solving the test (these students only could solve one or two items out of six items). About 50% of students faced difficulties finding the correct diagram of an object when it has constant speed and acceleration in both contexts. In general, students could only correctly identify 48% of the force diagrams on the test. The most difficult task for the students in terms was identifying the force diagram representing forces exerted on an object on in an inclined plane.

The ATP hydrolysis and phosphate release steps control the time course of force development in rabbit skeletal muscle.

PubMed

Sleep, John; Irving, Malcolm; Burton, Kevin

2005-03-15

The time course of isometric force development following photolytic release of ATP in the presence of Ca(2+) was characterized in single skinned fibres from rabbit psoas muscle. Pre-photolysis force was minimized using apyrase to remove contaminating ATP and ADP. After the initial force rise induced by ATP release, a rapid shortening ramp terminated by a step stretch to the original length was imposed, and the time course of the subsequent force redevelopment was again characterized. Force development after ATP release was accurately described by a lag phase followed by one or two exponential components. At 20 degrees C, the lag was 5.6 +/- 0.4 ms (s.e.m., n = 11), and the force rise was well fitted by a single exponential with rate constant 71 +/- 4 s(-1). Force redevelopment after shortening-restretch began from about half the plateau force level, and its single-exponential rate constant was 68 +/- 3 s(-1), very similar to that following ATP release. When fibres were activated by the addition of Ca(2+) in ATP-containing solution, force developed more slowly, and the rate constant for force redevelopment following shortening-restretch reached a maximum value of 38 +/- 4 s(-1) (n = 6) after about 6 s of activation. This lower value may be associated with progressive sarcomere disorder at elevated temperature. Force development following ATP release was much slower at 5 degrees C than at 20 degrees C. The rate constant of a single-exponential fit to the force rise was 4.3 +/- 0.4 s(-1) (n = 22), and this was again similar to that after shortening-restretch in the same activation at this temperature, 3.8 +/- 0.2 s(-1). We conclude that force development after ATP release and shortening-restretch are controlled by the same steps in the actin-myosin ATPase cycle. The present results and much previous work on mechanical-chemical coupling in muscle can be explained by a kinetic scheme in which force is generated by a rapid conformational change bracketed by two biochemical steps with similar rate constants -- ATP hydrolysis and the release of inorganic phosphate -- both of which combine to control the rate of force development.

Alternative definitions of the frozen energy in energy decomposition analysis of density functional theory calculations.

PubMed

Horn, Paul R; Head-Gordon, Martin

2016-02-28

In energy decomposition analysis (EDA) of intermolecular interactions calculated via density functional theory, the initial supersystem wavefunction defines the so-called "frozen energy" including contributions such as permanent electrostatics, steric repulsions, and dispersion. This work explores the consequences of the choices that must be made to define the frozen energy. The critical choice is whether the energy should be minimized subject to the constraint of fixed density. Numerical results for Ne2, (H2O)2, BH3-NH3, and ethane dissociation show that there can be a large energy lowering associated with constant density orbital relaxation. By far the most important contribution is constant density inter-fragment relaxation, corresponding to charge transfer (CT). This is unwanted in an EDA that attempts to separate CT effects, but it may be useful in other contexts such as force field development. An algorithm is presented for minimizing single determinant energies at constant density both with and without CT by employing a penalty function that approximately enforces the density constraint.

The effects of forcing on a single stream shear layer and its parent boundary layer

NASA Technical Reports Server (NTRS)

Haw, Richard C.; Foss, John F.

1990-01-01

Forcing and its effect on fluid flows has become an accepted tool in the study and control of flow systems. It has been used both as a diagnostic tool, to explore the development and interaction of coherent structures, and as a method of controlling the behavior of the flow. A number of forcing methods have been used in order to provide a perturbation to the flow; among these are the use of an oscillating trailing edge, acoustically driven slots, external acoustic forcing, and mechanical piston methods. The effect of a planar mechanical piston forcing on a single stream shear layer is presented; it can be noted that this is one of the lesser studied free shear layers. The single stream shear layer can be characterized by its primary flow velocity scale and the thickness of the separating boundary layer. The velocity scale is constant over the length of the flow field; theta (x) can be used as a width scale to characterize the unforced shear layer. In the case of the forced shear layer the velocity field is a function of phase time and definition of a width measure becomes somewhat problematic.

The role of long-range forces in the formation of thin liquid films on metals

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

Gyory, J.R.; Muller, R.H.

1987-06-01

White-light multiple beam interference is used to study the drainage of aqueous electrolytes from vertically optically smooth platinum and gold plates. Bulk liquid is in contact with the bottom of the metal plate. For short times following the lowering of the bulk liquid level, the change in the film profile agrees with that expected from viscous drainage. However, at long times, the film profile deviates from that expected and eventually becomes independent of time at a thickness between 0.08 and 0.25 micrometers. These profiles are best represented by a function dependent on the inverse cube root of height. The thicknessmore » of the equilibrium film profiles with increasing electrolyte concentration. A model based on long range van der Waals interactions resulting in a repulsive force between the interfaces of the film is shown to predict the correct profile shape, and for dilute electrolytes, the correct film thickness. This model also predicts increasing film thickness for increasing electrolyte concentration. The strength of this interaction is characterized by the Hamaker constant which can be calculated from the dielectric functions evaluated at imaginary frequencies of the film and substrate. For metals, this function is generated from spectral absorption data, limiting behavior for low and high frequencies, and by use of the Kramers-Kronig transformation. Hamaker constants calculated from the dielectric functions generated in this manner agree well with those derived from film profiles for dilute electrolytes.« less

High-speed adaptive contact-mode atomic force microscopy imaging with near-minimum-force

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

Ren, Juan; Zou, Qingze, E-mail: qzzou@rci.rutgers.edu

In this paper, an adaptive contact-mode imaging approach is proposed to replace the traditional contact-mode imaging by addressing the major concerns in both the speed and the force exerted to the sample. The speed of the traditional contact-mode imaging is largely limited by the need to maintain precision tracking of the sample topography over the entire imaged sample surface, while large image distortion and excessive probe-sample interaction force occur during high-speed imaging. In this work, first, the image distortion caused by the topography tracking error is accounted for in the topography quantification. Second, the quantified sample topography is utilized inmore » a gradient-based optimization method to adjust the cantilever deflection set-point for each scanline closely around the minimal level needed for maintaining stable probe-sample contact, and a data-driven iterative feedforward control that utilizes a prediction of the next-line topography is integrated to the topography feeedback loop to enhance the sample topography tracking. The proposed approach is demonstrated and evaluated through imaging a calibration sample of square pitches at both high speeds (e.g., scan rate of 75 Hz and 130 Hz) and large sizes (e.g., scan size of 30 μm and 80 μm). The experimental results show that compared to the traditional constant-force contact-mode imaging, the imaging speed can be increased by over 30 folds (with the scanning speed at 13 mm/s), and the probe-sample interaction force can be reduced by more than 15% while maintaining the same image quality.« less

High-speed adaptive contact-mode atomic force microscopy imaging with near-minimum-force.

PubMed

Ren, Juan; Zou, Qingze

2014-07-01

In this paper, an adaptive contact-mode imaging approach is proposed to replace the traditional contact-mode imaging by addressing the major concerns in both the speed and the force exerted to the sample. The speed of the traditional contact-mode imaging is largely limited by the need to maintain precision tracking of the sample topography over the entire imaged sample surface, while large image distortion and excessive probe-sample interaction force occur during high-speed imaging. In this work, first, the image distortion caused by the topography tracking error is accounted for in the topography quantification. Second, the quantified sample topography is utilized in a gradient-based optimization method to adjust the cantilever deflection set-point for each scanline closely around the minimal level needed for maintaining stable probe-sample contact, and a data-driven iterative feedforward control that utilizes a prediction of the next-line topography is integrated to the topography feeedback loop to enhance the sample topography tracking. The proposed approach is demonstrated and evaluated through imaging a calibration sample of square pitches at both high speeds (e.g., scan rate of 75 Hz and 130 Hz) and large sizes (e.g., scan size of 30 μm and 80 μm). The experimental results show that compared to the traditional constant-force contact-mode imaging, the imaging speed can be increased by over 30 folds (with the scanning speed at 13 mm/s), and the probe-sample interaction force can be reduced by more than 15% while maintaining the same image quality.

[Binding interaction of harpagoside and bovine serum albumin: spectroscopic methodologies and molecular docking].

PubMed

Cao, Tuan-Wu; Huang, Wen-Bing; Shi, Jian-Wei; He, Wei

2018-03-01

Scrophularia ningpoensis has exhibited a variety of biological activities and been used as a pharmaceutical product for the treatment of inflammatory ailment, rheumatoid arthritis, osteoarthritis and so on. Harpagoside (HAR) is considerer as a main bioactive compound in this plant. Serum albumin has important physiological roles in transportation, distribution and metabolism of many endogenous and exogenous substances in body. It is of great significance to study the interaction mechanism between HAR and bovine serum albumin (BSA). The mechanism of interaction between HAR and BSA was investigated using 2D and 3D fluorescence, synchronous florescence, ultraviolet spectroscopy and molecular docking. According to the analysis of fluorescence spectra, HAR could strongly quench the fluorescence of BSA, and the static quenching process indicated that the decrease in the quenching constant was observed with the increase in temperature. The magnitude of binding constants (KA) was more than 1×10⁵ L·mol⁻¹, and the number of binding sites(n) was approximate to 1. The thermodynamic parameters were calculated through analysis of fluorescence data with Stern-Volmer and Van't Hoff equation. The calculated enthalpy change (ΔH) and entropy change (ΔS) implied that the main interaction forces of HAR with BSA were the bonding interaction between van der Waals forces and hydrogen. The negative values of energy (ΔG) demonstrated that the binding of HAR with BSA was a spontaneous and exothermic process. The binding distance(r) between HAR and BSA was calculated to be about 2.80 nm based on the theory of Frster's non-radiation energy transfer, which indicated that energy is likely to be transfer from BSA to HAR. Both synchronous and 3D florescence spectroscopy clearly revealed that the microenvironment and conformation of BSA changed during the binding interaction between HAR and BSA. The molecular docking analysis revealed HAR is more inclined to BSA and human serum albumin (HSA) in subdomain ⅡA (Sudlow's site I). This study will provide valuable information for understanding the action mechanism of HAR. Copyright© by the Chinese Pharmaceutical Association.

An ultra-fast EOD-based force-clamp detects rapid biomechanical transitions

NASA Astrophysics Data System (ADS)

Woody, Michael S.; Capitanio, Marco; Ostap, E. Michael; Goldman, Yale E.

2017-08-01

We assembled an ultra-fast infrared optical trapping system to detect mechanical events that occur less than a millisecond after a ligand binds to its filamentous substrate, such as myosin undergoing its 5 - 10 nm working stroke after actin binding. The instrument is based on the concept of Capitanio et al.1, in which a polymer bead-actin-bead dumbbell is held in two force-clamped optical traps. A force applied by the traps causes the filament to move at a constant velocity as hydrodynamic drag balances the applied load. When the ligand binds, the filament motion stops within 100 μs as the total force from the optical traps is transferred to the attachment. Subsequent translations signal active motions, such as the magnitude and timing of the motor's working stroke. In our instrument, the beads defining the dumbbell are held in independent force clamps utilizing a field-programmable gate array (FPGA) to update the trap beam positions at 250 kHz. We found that in our setup, acousto-optical deflectors (AODs) steering the beams were unsuitable for this purpose due to a slightly non-linear response in the beam intensity and deflection angle vs. the AOD ultra-sound wavelength, likely caused by low-amplitude standing acoustic waves in the deflectors. These aberrations caused instability in the force feedback loops leading to artefactual 20 nm jumps in position. This type of AOD non-linearity has been reported to be absent in electro-optical deflectors (EODs)2. We demonstrate that replacement of the AODs with EODs improves the performance of our instrument. Combining the superior beam-steering capability of the EODs, force acquisition via back-plane interferometry, and the dual high-speed FPGA-based feedback loops, we smoothly and precisely apply constant loads to study the dynamics of interactions between biological molecules such as actin and myosin.

Biophysical investigations on the interaction of the major bovine seminal plasma protein, PDC-109, with heparin.

PubMed

Sankhala, Rajeshwer S; Damai, Rajani S; Anbazhagan, V; Kumar, C Sudheer; Bulusu, Gopalakrishnan; Swamy, Musti J

2011-11-10

PDC-109, the major bovine seminal plasma protein, binds to sperm plasma membrane and modulates capacitation in the presence of heparin. In view of this, the PDC-109/heparin interaction has been investigated employing various biophysical approaches. Isothermal titration calorimetric studies yielded the association constant and changes in enthalpy and entropy for the interaction at 25 °C (pH 7.4) as 1.92 (±0.2) × 10(5) M(-1), 18.6 (±1.6) kcal M(-1), and 86.5 (±5.1) cal M(-1) K(-1), respectively, whereas differential scanning calorimetric studies indicated that heparin binding results in a significant increase in the thermal stability of PDC-109. The affinity decreases with increase in pH and ionic strength, consistent with the involvement of electrostatic forces in this interaction. Circular dichroism spectroscopic studies indicated that PDC-109 retains its conformational features even up to 70-75 °C in the presence of heparin, whereas the native protein unfolds at about 55 °C. Atomic force microscopic studies demonstrated that large oligomeric structures are formed upon binding of PDC-109 to heparin, indicating an increase in the local density of the protein, which may be relevant to the ability of heparin to potentiate PDC-109 induced sperm capacitation.

Probing into the binding interaction between medroxyprogesterone acetate and bovine serum albumin (BSA): spectroscopic and molecular docking methods.

PubMed

Fang, Fang; Pan, Dong-Qi; Qiu, Min-Jie; Liu, Ting-Ting; Jiang, Min; Wang, Qi; Shi, Jie-Hua

2016-09-01

To further understand the mechanism of action and pharmacokinetics of medroxyprogesterone acetate (MPA), the binding interaction of MPA with bovine serum albumin (BSA) under simulated physiological conditions (pH 7.4) was studied using fluorescence emission spectroscopy, synchronous fluorescence spectroscopy, circular dichroism and molecular docking methods. The experimental results reveal that the fluorescence of BSA quenches due to the formation of MPA-BSA complex. The number of binding sites (n) and the binding constant for MPA-BSA complex are ~1 and 4.6 × 10(3)  M(-1) at 310 K, respectively. However, it can be concluded that the binding process of MPA with BSA is spontaneous and the main interaction forces between MPA and BSA are van der Waals force and hydrogen bonding interaction due to the negative values of ΔG(0) , ΔH(0) and ΔS(0) in the binding process of MPA with BSA. MPA prefers binding on the hydrophobic cavity in subdomain IIIA (site II'') of BSA resulting in a slight change in the conformation of BSA, but BSA retaining the α-helix structure. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

Quantification of the hydrophobic interaction by simulations of the aggregation of small hydrophobic solutes in water

PubMed Central

Raschke, Tanya M.; Tsai, Jerry; Levitt, Michael

2001-01-01

The hydrophobic interaction, the tendency for nonpolar molecules to aggregate in solution, is a major driving force in biology. In a direct approach to the physical basis of the hydrophobic effect, nanosecond molecular dynamics simulations were performed on increasing numbers of hydrocarbon solute molecules in water-filled boxes of different sizes. The intermittent formation of solute clusters gives a free energy that is proportional to the loss in exposed molecular surface area with a constant of proportionality of 45 ± 6 cal/mol⋅Å2. The molecular surface area is the envelope of the solute cluster that is impenetrable by solvent and is somewhat smaller than the more traditional solvent-accessible surface area, which is the area transcribed by the radius of a solvent molecule rolled over the surface of the cluster. When we apply a factor relating molecular surface area to solvent-accessible surface area, we obtain 24 cal/mol⋅Å2. Ours is the first direct calculation, to our knowledge, of the hydrophobic interaction from molecular dynamics simulations; the excellent qualitative and quantitative agreement with experiment proves that simple van der Waals interactions and atomic point-charge electrostatics account for the most important driving force in biology. PMID:11353861

Interaction of subway LIM vehicle with ballasted track in polygonal wheel wear development

NASA Astrophysics Data System (ADS)

Li, Ling; Xiao, Xin-Biao; Jin, Xue-Song

2011-04-01

This paper develops a coupled dynamics model for a linear induction motor (LIM) vehicle and a subway track to investigate the influence of polygonal wheels of the vehicle on the dynamic behavior of the system. In the model, the vehicle is modeled as a multi-body system with 35 degrees of freedom. A Timoshenko beam is used to model the rails which are discretely supported by sleepers. The sleepers are modeled as rigid bodies with their vertical, lateral, and rolling motions being considered. In order to simulate the vehicle running along the track, a moving sleeper support model is introduced to simulate the excitation by the discrete sleeper supporters, in which the sleepers are assumed to move backward at a constant speed that is the same as the train speed. The Hertzian contact theory and the Shen-Hedrick-Elkins' model are utilized to deal with the normal dynamic forces and the tangential forces between wheels and rails, respectively. In order to better characterize the linear metro system (LMS), Euler beam theory based on modal superposition method is used to model LIM and RP. The vertical electric magnetic force and the lateral restoring force between the LIM and RP are also taken into consideration. The former has gap-varying nonlinear characteristics, whilst the latter is considered as a constant restoring force of 1 kN. The numerical analysis considers the effect of the excitation due to polygonal wheels on the dynamic behavior of the system at different wear stages, in which the used data regarding the polygonal wear on the wheel tread are directly measured at the subway site.

Contact position sensor using constant contact force control system

NASA Technical Reports Server (NTRS)

Sturdevant, Jay (Inventor)

1995-01-01

A force control system (50) and method are provided for controlling a position contact sensor (10) so as to produce a constant controlled contact force therewith. The system (50) includes a contact position sensor (10) which has a contact probe (12) for contacting the surface of a target to be measured and an output signal (V.sub.o) for providing a position indication thereof. An actuator (30) is provided for controllably driving the contact position sensor (10) in response to an actuation control signal (I). A controller (52) receives the position indication signal (V.sub.o) and generates in response thereto the actuation control signal (I) so as to provide a substantially constant selective force (F) exerted by the contact probe (12). The actuation drive signal (I) is generated further in response to substantially linear approximation curves based on predetermined force and position data attained from the sensor (10) and the actuator (30).

Error-enhancing robot therapy to induce motor control improvement in childhood onset primary dystonia.

PubMed

Casellato, Claudia; Pedrocchi, Alessandra; Zorzi, Giovanna; Rizzi, Giorgio; Ferrigno, Giancarlo; Nardocci, Nardo

2012-07-23

Robot-generated deviating forces during multijoint reaching movements have been applied to investigate motor control and to tune neuromotor adaptation. Can the application of force to limbs improve motor learning? In this framework, the response to altered dynamic environments of children affected by primary dystonia has never been studied. As preliminary pilot study, eleven children with primary dystonia and eleven age-matched healthy control subjects were asked to perform upper limb movements, triangle-reaching (three directions) and circle-writing, using a haptic robot interacting with ad-hoc developed task-specific visual interfaces. Three dynamic conditions were provided, null additive external force (A), constant disturbing force (B) and deactivation of the additive external force again (C). The path length for each trial was computed, from the recorded position data and interaction events. The results show that the disturbing force affects significantly the movement outcomes in healthy but not in dystonic subjects, already compromised in the reference condition: the external alteration uncalibrates the healthy sensorimotor system, while the dystonic one is already strongly uncalibrated. The lack of systematic compensation for perturbation effects during B condition is reflected into the absence of after-effects in C condition, which would be the evidence that CNS generates a prediction of the perturbing forces using an internal model of the environment.The most promising finding is that in dystonic population the altered dynamic exposure seems to induce a subsequent improvement, i.e. a beneficial after-effect in terms of optimal path control, compared with the correspondent reference movement outcome. The short-time error-enhancing training in dystonia could represent an effective approach for motor performance improvement, since the exposure to controlled dynamic alterations induces a refining of the existing but strongly imprecise motor scheme and sensorimotor patterns.

Error-enhancing robot therapy to induce motor control improvement in childhood onset primary dystonia

PubMed Central

2012-01-01

Background Robot-generated deviating forces during multijoint reaching movements have been applied to investigate motor control and to tune neuromotor adaptation. Can the application of force to limbs improve motor learning? In this framework, the response to altered dynamic environments of children affected by primary dystonia has never been studied. Methods As preliminary pilot study, eleven children with primary dystonia and eleven age-matched healthy control subjects were asked to perform upper limb movements, triangle-reaching (three directions) and circle-writing, using a haptic robot interacting with ad-hoc developed task-specific visual interfaces. Three dynamic conditions were provided, null additive external force (A), constant disturbing force (B) and deactivation of the additive external force again (C). The path length for each trial was computed, from the recorded position data and interaction events. Results The results show that the disturbing force affects significantly the movement outcomes in healthy but not in dystonic subjects, already compromised in the reference condition: the external alteration uncalibrates the healthy sensorimotor system, while the dystonic one is already strongly uncalibrated. The lack of systematic compensation for perturbation effects during B condition is reflected into the absence of after-effects in C condition, which would be the evidence that CNS generates a prediction of the perturbing forces using an internal model of the environment. The most promising finding is that in dystonic population the altered dynamic exposure seems to induce a subsequent improvement, i.e. a beneficial after-effect in terms of optimal path control, compared with the correspondent reference movement outcome. Conclusions The short-time error-enhancing training in dystonia could represent an effective approach for motor performance improvement, since the exposure to controlled dynamic alterations induces a refining of the existing but strongly imprecise motor scheme and sensorimotor patterns. PMID:22824547

A cybernetic approach to osteoporosis in anorexia nervosa.

PubMed

Fricke, O; Tutlewski, B; Stabrey, A; Lehmkuhl, G; Schöenau, E

2005-06-01

A group of 25 female individuals, who had been admitted to the University Hospital with the diagnosis of anorexia nervosa (AN) 3 to 10 years before, was seen for a follow-up visit in the hospital. These women got a psychiatric exploration to detect a present eating disorder. Moreover, parameters of the muskuloskeletal interaction were determined on the non-dominant forearm. Bone mineral content (BMC) of the radius was measured by pQCT and maximal grip force was evaluated by the use of a dynamometer. Eating disorders were present in 12 females. The mean of BMC standard deviation (SD) score was significantly reduced in comparison with reference values. Furthermore, the mean of BMC SD score was also significantly lower than the mean of grip force in SD score. These results gave the suggestion that the adaptation of bone mass to biomechanical forces is disturbed in AN. The linear regression analyses between the parameters grip force and BMC were compared between the study and the reference group. The comparison delivered a significantly lower constant in the regression equation of the study group. This result can be interpreted on the background of the mechanostat theory. The affection with an eating disorder decreases the set point in the feedback loop of bone modeling. The results offer for the first time the possibility to analyse osteoporosis in anorexic females under the paradigm of muskuloskeletal interaction.

A Kirkwood-Buff derived force field for alkaline earth halide salts

NASA Astrophysics Data System (ADS)

Naleem, Nawavi; Bentenitis, Nikolaos; Smith, Paul E.

2018-06-01

The activity and function of many macromolecules in cellular environments are coupled with the binding of divalent ions such as calcium or magnesium. In principle, computer simulations can be used to understand the molecular level aspects of how many important macromolecules interact with ions. However, most of the force fields currently available often fail to accurately reproduce the properties of divalent ions in aqueous environments. Here we develop classical non-polarizable force fields for the aqueous alkaline earth metal halides (MX2), where M = Mg2+, Ca2+, Sr2+, Ba2+ and X = Cl-, Br-, I-, which can be used in bimolecular simulations and which are compatible with the Simple Point Charge/Extended (SPC/E) water model. The force field parameters are specifically developed to reproduce the experimental Kirkwood-Buff integrals for aqueous solutions and thereby the experimental activity derivatives, partial molar volumes, and excess coordination numbers. This ensures that a reasonable balance between ion-ion, ion-water, and water-water distributions is obtained. However, this requires a scaling of the cation to water oxygen interaction strength in order to accurately reproduce the integrals. The scaling factors developed for chloride salts are successfully transferable to the bromide and iodide salts. Use of these new models leads to reasonable diffusion constants and dielectric decrements. However, the performance of the models decreases with increasing salt concentration (>4m), and simulations of the pure crystals exhibited unstable behavior.

A Kirkwood-Buff derived force field for alkaline earth halide salts.

PubMed

Naleem, Nawavi; Bentenitis, Nikolaos; Smith, Paul E

2018-06-14

The activity and function of many macromolecules in cellular environments are coupled with the binding of divalent ions such as calcium or magnesium. In principle, computer simulations can be used to understand the molecular level aspects of how many important macromolecules interact with ions. However, most of the force fields currently available often fail to accurately reproduce the properties of divalent ions in aqueous environments. Here we develop classical non-polarizable force fields for the aqueous alkaline earth metal halides (MX 2 ), where M = Mg 2+ , Ca 2+ , Sr 2+ , Ba 2+ and X = Cl - , Br - , I - , which can be used in bimolecular simulations and which are compatible with the Simple Point Charge/Extended (SPC/E) water model. The force field parameters are specifically developed to reproduce the experimental Kirkwood-Buff integrals for aqueous solutions and thereby the experimental activity derivatives, partial molar volumes, and excess coordination numbers. This ensures that a reasonable balance between ion-ion, ion-water, and water-water distributions is obtained. However, this requires a scaling of the cation to water oxygen interaction strength in order to accurately reproduce the integrals. The scaling factors developed for chloride salts are successfully transferable to the bromide and iodide salts. Use of these new models leads to reasonable diffusion constants and dielectric decrements. However, the performance of the models decreases with increasing salt concentration (>4m), and simulations of the pure crystals exhibited unstable behavior.

Estimated Viscosities and Thermal Conductivities of Gases at High Temperatures

NASA Technical Reports Server (NTRS)

Svehla, Roger A.

1962-01-01

Viscosities and thermal conductivities, suitable for heat-transfer calculations, were estimated for about 200 gases in the ground state from 100 to 5000 K and 1-atmosphere pressure. Free radicals were included, but excited states and ions were not. Calculations for the transport coefficients were based upon the Lennard-Jones (12-6) potential for all gases. This potential was selected because: (1) It is one of the most realistic models available and (2) intermolecular force constants can be estimated from physical properties or by other techniques when experimental data are not available; such methods for estimating force constants are not as readily available for other potentials. When experimental viscosity data were available, they were used to obtain the force constants; otherwise the constants were estimated. These constants were then used to calculate both the viscosities and thermal conductivities tabulated in this report. For thermal conductivities of polyatomic gases an Eucken-type correction was made to correct for exchange between internal and translational energies. Though this correction may be rather poor at low temperatures, it becomes more satisfactory with increasing temperature. It was not possible to obtain force constants from experimental thermal conductivity data except for the inert atoms, because most conductivity data are available at low temperatures only (200 to 400 K), the temperature range where the Eucken correction is probably most in error. However, if the same set of force constants is used for both viscosity and thermal conductivity, there is a large degree of cancellation of error when these properties are used in heat-transfer equations such as the Dittus-Boelter equation. It is therefore concluded that the properties tabulated in this report are suitable for heat-transfer calculations of gaseous systems.

Quantification of the dielectric constant of single non-spherical nanoparticles from polarization forces: eccentricity effects.

PubMed

Gomila, G; Esteban-Ferrer, D; Fumagalli, L

2013-12-20

We analyze by means of finite-element numerical calculations the polarization force between a sharp conducting tip and a non-spherical uncharged dielectric nanoparticle with the objective of quantifying its dielectric constant from electrostatic force microscopy (EFM) measurements. We show that for an oblate spheroid nanoparticle of given height the strength of the polarization force acting on the tip depends linearly on the eccentricity, e, of the nanoparticle in the small eccentricity and low dielectric constant regimes (1 < e < 2 and 1 < ε(r) < 10), while for higher eccentricities (e > 2) the dependence is sub-linear and finally becomes independent of e for very large eccentricities (e > 30). These results imply that a precise account of the nanoparticle shape is required to quantify EFM data and obtain the dielectric constants of non-spherical dielectric nanoparticles. Experimental results obtained on polystyrene, silicon dioxide and aluminum oxide nanoparticles and on single viruses are used to illustrate the main findings.

[Study of the interaction mechanism between brodifacoum and DNA by spectroscopy].

PubMed

Duan, Yun-qing; Min, Shun-geng

2009-04-01

The interaction between brodifacoum (3-[3-(4'-bromophenyl-4) 1,2,3,4-tetralin-10]-4-hydroxyl-coumarin) (BDF), an anticoagulant rodenticide, and calf thymus DNA (ct-DNA) was studied by UV spectrum and fluorescence spectrum. The results were summarized as follows: There was a hypochromic effect of low concentration ct-DNA on the UV spectra. The fluorescence quenching studies showed a regular decrease in the fluorescence intensity after addition of ct-DNA by the static quenching mode with a quenching constant (Ksv) of 1.21 x 10(4) L x mol(-1) at 27 degrees C. The BDF possibly bonded to ct-DNA mainly via Van der Waals forces by the corresponding thermodynamics parameter. KI quenching experiment found that there was not obvious protection of ct-DNA to BDF. The fluorescence intensity of BDF/ct-DNA system changed with the variation in ionic strength Quenching of ct-DNA on the fluorescence of BDF/beta-CD inclusion complex was reduced in contrast with the free BDF, which showed that beta-CD could provide BDF with protection. So the comprehensive interaction mode of BDF with ct-DNA may be the groove binding by the above results. It was indicated that there had been static-electro interaction between BDF and ct-DNA at the same time. The conjunct action of Van der Waals forces and electrostatic attraction favorably provide BDF bonding interaction in the groove of ct-DNA.

Particle-based simulations of self-motile suspensions

NASA Astrophysics Data System (ADS)

Hinz, Denis F.; Panchenko, Alexander; Kim, Tae-Yeon; Fried, Eliot

2015-11-01

A simple model for simulating flows of active suspensions is investigated. The approach is based on dissipative particle dynamics. While the model is potentially applicable to a wide range of self-propelled particle systems, the specific class of self-motile bacterial suspensions is considered as a modeling scenario. To mimic the rod-like geometry of a bacterium, two dissipative particle dynamics particles are connected by a stiff harmonic spring to form an aggregate dissipative particle dynamics molecule. Bacterial motility is modeled through a constant self-propulsion force applied along the axis of each such aggregate molecule. The model accounts for hydrodynamic interactions between self-propelled agents through the pairwise dissipative interactions conventional to dissipative particle dynamics. Numerical simulations are performed using a customized version of the open-source software package LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) software package. Detailed studies of the influence of agent concentration, pairwise dissipative interactions, and Stokes friction on the statistics of the system are provided. The simulations are used to explore the influence of hydrodynamic interactions in active suspensions. For high agent concentrations in combination with dominating pairwise dissipative forces, strongly correlated motion patterns and a fluid-like spectral distributions of kinetic energy are found. In contrast, systems dominated by Stokes friction exhibit weaker spatial correlations of the velocity field. These results indicate that hydrodynamic interactions may play an important role in the formation of spatially extended structures in active suspensions.

Thermodynamic and Structural Properties of Methanol-Water Solutions Using Non-Additive Interaction Models

PubMed Central

Zhong, Yang; Warren, G. Lee; Patel, Sandeep

2014-01-01

We study bulk structural and thermodynamic properties of methanol-water solutions via molecular dynamics simulations using novel interaction potentials based on the charge equilibration (fluctuating charge) formalism to explicitly account for molecular polarization at the atomic level. The study uses the TIP4P-FQ potential for water-water interactions, and the CHARMM-based (Chemistry at HARvard Molecular Mechanics) fluctuating charge potential for methanol-methanol and methanol-water interactions. In terms of bulk solution properties, we discuss liquid densities, enthalpies of mixing, dielectric constants, self-diffusion constants, as well as structural properties related to local hydrogen bonding structure as manifested in radial distribution functions and cluster analysis. We further explore the electronic response of water and methanol in the differing local environments established by the interaction of each species predominantly with molecules of the other species. The current force field for the alcohol-water interaction performs reasonably well for most properties, with the greatest deviation from experiment observed for the excess mixing enthalpies, which are predicted to be too favorable. This is qualitatively consistent with the overestimation of the methanol-water gas-phase interaction energy for the lowest-energy conformer (methanol as proton donor). Hydration free energies for methanol in TIP4P-FQ water are predicted to be −5.6±0.2 kcal/mole, in respectable agreement with the experimental value of −5.1 kcal/mole. With respect to solution micro-structure, the present cluster analysis suggests that the micro-scale environment for concentrations where select thermodynamic quantities reach extremal values is described by a bi-percolating network structure. PMID:18074339

Spectroscopic studies on the interaction of a water-soluble cationic porphyrin with proteins

NASA Astrophysics Data System (ADS)

Ma, Hong-Min; Chen, Xin; Zhang, Nuo; Han, Yan-Yan; Wu, Dan; Du, Bin; Wei, Qin

2009-04-01

The interaction of a water-soluble cationic porphyrin, meso-tetrakis (4- N, N, N-trimethylanilinium) porphyrin (TMAP), with two proteins, bovine serum albumin (BSA) and human serum albumin (HSA), was studied by UV-vis absorption spectroscopy, fluorescence spectroscopy, fluorescence anisotropy and synchronous fluorescence spectroscopy at neutral aqueous solutions. Free base TMAP bound to proteins as monomers and no aggregation was observed. The binding of TMAP quenched the fluorescence of the protein. On the contrary, the fluorescence of TMAP was enhanced and the fluorescence anisotropy increased due to the binding. The direct static binding mechanism could account for the quenching by TMAP and the binding constants were calculated. TMAP showed a higher quenching efficiency and binding constant of HSA than BSA. The binding of TMAP had no obvious effect on the molecular conformation of the protein. There was only one binding site for TMAP and it was located on the surface of the protein molecule. Electrostatic force played an important role in the binding due to the opposite charges on porphyrin and the proteins.

Spectroscopic studies on the interaction of a water-soluble cationic porphyrin with proteins.

PubMed

Ma, Hong-Min; Chen, Xin; Zhang, Nuo; Han, Yan-Yan; Wu, Dan; Du, Bin; Wei, Qin

2009-04-01

The interaction of a water-soluble cationic porphyrin, meso-tetrakis (4-N,N,N-trimethylanilinium) porphyrin (TMAP), with two proteins, bovine serum albumin (BSA) and human serum albumin (HSA), was studied by UV-vis absorption spectroscopy, fluorescence spectroscopy, fluorescence anisotropy and synchronous fluorescence spectroscopy at neutral aqueous solutions. Free base TMAP bound to proteins as monomers and no aggregation was observed. The binding of TMAP quenched the fluorescence of the protein. On the contrary, the fluorescence of TMAP was enhanced and the fluorescence anisotropy increased due to the binding. The direct static binding mechanism could account for the quenching by TMAP and the binding constants were calculated. TMAP showed a higher quenching efficiency and binding constant of HSA than BSA. The binding of TMAP had no obvious effect on the molecular conformation of the protein. There was only one binding site for TMAP and it was located on the surface of the protein molecule. Electrostatic force played an important role in the binding due to the opposite charges on porphyrin and the proteins.

Prototype Development and Dynamic Characterization of Deployable CubeSat Booms

DTIC Science & Technology

2010-03-01

constant force of gravity and the constant force of photons impinging on the reflective Mylar surface of the craft. This could, in effect, provide a much...reflected photons of light for spacecraft propulsion. As acceleration is inversely proportional to the mass for a constant thrust, this method of...of the satellite. Additionally, with so much boom essentially stuffed within a small cavity, binding and entanglement issues are a near certainty

Accurate calibration and uncertainty estimation of the normal spring constant of various AFM cantilevers.

PubMed

Song, Yunpeng; Wu, Sen; Xu, Linyan; Fu, Xing

2015-03-10

Measurement of force on a micro- or nano-Newton scale is important when exploring the mechanical properties of materials in the biophysics and nanomechanical fields. The atomic force microscope (AFM) is widely used in microforce measurement. The cantilever probe works as an AFM force sensor, and the spring constant of the cantilever is of great significance to the accuracy of the measurement results. This paper presents a normal spring constant calibration method with the combined use of an electromagnetic balance and a homemade AFM head. When the cantilever presses the balance, its deflection is detected through an optical lever integrated in the AFM head. Meanwhile, the corresponding bending force is recorded by the balance. Then the spring constant can be simply calculated using Hooke's law. During the calibration, a feedback loop is applied to control the deflection of the cantilever. Errors that may affect the stability of the cantilever could be compensated rapidly. Five types of commercial cantilevers with different shapes, stiffness, and operating modes were chosen to evaluate the performance of our system. Based on the uncertainty analysis, the expanded relative standard uncertainties of the normal spring constant of most measured cantilevers are believed to be better than 2%.

Determination of the attractive force, adhesive force, adhesion energy and Hamaker constant of soot particles generated from a premixed methane/oxygen flame by AFM

NASA Astrophysics Data System (ADS)

Liu, Ye; Song, Chonglin; Lv, Gang; Chen, Nan; Zhou, Hua; Jing, Xiaojun

2018-03-01

Atomic force microscopy (AFM) was used to characterize the attractive force, adhesive force and adhesion energy between an AFM probe tip and nanometric soot particle generated by a premixed methane/oxygen flame. Different attractive force distributions were found when increasing the height above burner (HAB), with forces ranging from 1.1-3.5 nN. As the HAB was increased, the average attractive force initially increased, briefly decreased, and then underwent a gradual increase, with a maximum of 2.54 nN observed at HAB = 25 mm. The mean adhesive force was 6.5-7.5 times greater than the mean attractive force at the same HAB, and values were in the range of 13.5-24.5 nN. The adhesion energy was in the range of 2.0-5.6 × 10-17 J. The variations observed in the average adhesion energy with increasing HAB were different from those of the average adhesion force, implying that the stretched length of soot particles is an important factor affecting the average adhesion energy. The Hamaker constants of the soot particles generated at different HABs were determined from AFM force-separation curves. The average Hamaker constant exhibited a clear correlation with the graphitization degree of soot particles as obtained from Raman spectroscopy.

Correlations between the disintegration of melt and the measured impulses in steam explosions

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

Froehlich, G.; Linca, A.; Schindler, M.

To find our correlations in steam explosions (melt water interactions) between the measured impulses and the disintegration of the melt, experiments were performed in three configurations i.e. stratified, entrapment and jet experiments. Linear correlations were detected between the impulse and the total surface of the fragments. Theoretical considerations point out that a linear correlation assumes superheating of a water layer around the fragments of a constant thickness during the fragmentation process to a constant temperature (here the homogeneous nucleation temperature of water was assumed) and a constant expansion velocity of the steam in the main expansion time. The correlation constantmore » does not depend on melt temperature and trigger pressure, but it depends on the configuration of the experiment or of a scenario of an accident. Further research is required concerning the correlation constant. For analysing steam explosion accidents the explosivity is introduced. The explosivity is a mass specific impulse. The explosivity is linear correlated with the degree of fragmentation. Knowing the degree of fragmentation with proper correlation constant the explosivity can be calculated and from the explosivity combined with the total mass of fragments the impulse is obtained which can be used to an estimation of the maximum force.« less

Theoretical Studies of the Structure and the Dynamics on Clean and Chemisorbed Metal Surfaces

NASA Astrophysics Data System (ADS)

Yang, Liqiu

Molecular dynamics (MD) and lattice dynamics (LD) techniques are employed to investigate several phenomena related to the structure and vibrations at metal surfaces. The MD simulations are performed with the many-body interaction potentials obtained using the Embedded-Atom Method (EAM). As specific examples, we present the results for Ag(100) at 300 K and Cu(100) at 150 K, 300 K, and 600 K. The calculated frequencies and polarizations of all surface modes and resonances at the high-symmetry points in the two-dimensional Brillouin zone are in good agreement with available data, as well as, existing lattice dynamics results with force constants obtained from first-principles calculations. Our calculated surface relaxation is also in reasonable agreement with the data. We also test a much simpler lattice dynamics model with nearest neighbor central force interactions, and conclude that it can reproduce the main features of the phonon modes, but only when adjustable surface parameters are used. Additionally, the temperature dependent studies of the phonon line-widths and the mean-square displacement (MSD) of surface atoms are indicative of enhanced surface anharmonicity. On several chemisorbed metal surfaces, for which force constants are not available from first-principles calculations or the EAM, we perform lattice dynamics studies of phonon dispersion curves using simple force-constant models. These studies provide reliable mean-square displacement of surface atoms and can distinguish between possible reconstruction patterns, the results being insensitive to the exact values of the surface parameters. On c(2 times 2)S-Ni(100), it is found that the parallel component of the mean-square displacement for sulfur is around 50% larger than the vertical component, but for the mean-square displacement of oxygen atoms in the system c(2 times 2)O-Ni(100), the opposite is the case. As regards surface reconstruction, for both p(2 times 1)O-Ag(110) and p(2 times 1)O-Ni(110) surfaces, it is concluded that a substrate missing-row type reconstruction is induced by the adsorbates, but the local symmetry is C_{2v} with oxygen atoms at the long-bridge sites for the former and C_{s} with (110) being the only symmetry axis for the latter. In the above theoretical analysis, close contacts are made to many available experimental results such as surface phonon dispersion curves, interlayer relaxations, and Debye -Waller factors and adsorbate-substrate bond lengths.

Cloud Radiation Forcings and Feedbacks: General Circulation Model Tests and Observational Validation

NASA Technical Reports Server (NTRS)

Lee,Wan-Ho; Iacobellis, Sam F.; Somerville, Richard C. J.

1997-01-01

Using an atmospheric general circulation model (the National Center for Atmospheric Research Community Climate Model: CCM2), the effects on climate sensitivity of several different cloud radiation parameterizations have been investigated. In addition to the original cloud radiation scheme of CCM2, four parameterizations incorporating prognostic cloud water were tested: one version with prescribed cloud radiative properties and three other versions with interactive cloud radiative properties. The authors' numerical experiments employ perpetual July integrations driven by globally constant sea surface temperature forcings of two degrees, both positive and negative. A diagnostic radiation calculation has been applied to investigate the partial contributions of high, middle, and low cloud to the total cloud radiative forcing, as well as the contributions of water vapor, temperature, and cloud to the net climate feedback. The high cloud net radiative forcing is positive, and the middle and low cloud net radiative forcings are negative. The total net cloud forcing is negative in all of the model versions. The effect of interactive cloud radiative properties on global climate sensitivity is significant. The net cloud radiative feedbacks consist of quite different shortwave and longwave components between the schemes with interactive cloud radiative properties and the schemes with specified properties. The increase in cloud water content in the warmer climate leads to optically thicker middle- and low-level clouds and in turn to negative shortwave feedbacks for the interactive radiative schemes, while the decrease in cloud amount simply produces a positive shortwave feedback for the schemes with a specified cloud water path. For the longwave feedbacks, the decrease in high effective cloudiness for the schemes without interactive radiative properties leads to a negative feedback, while for the other cases, the longwave feedback is positive. These cloud radiation parameterizations are empirically validated by using a single-column diagnostic model. together with measurements from the Atmospheric Radiation Measurement program and from the Tropical Ocean Global Atmosphere Combined Ocean-Atmosphere Response Experiment. The inclusion of prognostic cloud water produces a notable improvement in the realism of the parameterizations, as judged by these observations. Furthermore, the observational evidence suggests that deriving cloud radiative properties from cloud water content and microphysical characteristics is a promising route to further improvement.

Interaction of an antiepileptic drug, lamotrigine with human serum albumin (HSA): Application of spectroscopic techniques and molecular modeling methods.

PubMed

Poureshghi, Fatemeh; Ghandforoushan, Parisa; Safarnejad, Azam; Soltani, Somaieh

2017-01-01

Lamotrigine (an epileptic drug) interaction with human serum albumin (HSA) was investigated by fluorescence, UV-Vis, FTIR, CD spectroscopic techniques, and molecular modeling methods. Binding constant (K b ) of 5.74×10 3 and number of binding site of 0.97 showed that there is a slight interaction between lamotrigine and HSA. Thermodynamic studies was constructed using the flourimetric titrations in three different temperatures and the resulted data used to calculate the parameters using Vant Hoff equation. Decreased Stern Volmer quenching constant by enhanced temperature revealed the static quenching mechanism. Negative standard enthalpy (ΔH) and standard entropy (ΔS) changes indicated that van der Waals interactions and hydrogen bonds were dominant forces which facilitate the binding of Lamotrigine to HSA, the results were confirmed by molecular docking studies which showed no hydrogen binding. The FRET studies showed that there is a possibility of energy transfer between Trp214 and lamotrigine. Also the binding of lamotrigine to HSA in the studied concentrations was not as much as many other drugs, but the secondary structure of the HSA was significantly changed following the interaction in a way that α-helix percentage was reduced from 67% to 57% after the addition of lamotrigine in the molar ratio of 4:1 to HSA. According to the docking studies, lamotrigine binds to IB site preferably. Copyright © 2016. Published by Elsevier B.V.

The effects of capillary forces on the axisymmetric propagation of two-phase, constant-flux gravity currents in porous media

NASA Astrophysics Data System (ADS)

Golding, Madeleine J.; Huppert, Herbert E.; Neufeld, Jerome A.

2013-03-01

The effects of capillary forces on the propagation of two-phase, constant-flux gravity currents in a porous medium are studied analytically and numerically in an axisymmetric geometry. The fluid within a two-phase current generally only partially saturates the pore space it invades. For long, thin currents, the saturation distribution is set by the vertical balance between gravitational and capillary forces. The capillary pressure and relative permeability of the fluid in the current depend on this saturation. The action of capillary forces reduces the average saturation, thereby decreasing the relative permeability throughout the current. This results in a thicker current, which provides a steeper gradient to drive flow, and a more blunt-nose profile. The relative strength of gravity and capillary forces remains constant within a two-phase gravity current fed by a constant flux and spreading radially, due to mass conservation. For this reason, we use an axisymmetric representation of the framework developed by Golding et al. ["Two-phase gravity currents in porous media," J. Fluid Mech. 678, 248-270 (2011)], 10.1017/jfm.2011.110, to investigate the effect on propagation of varying the magnitude of capillary forces and the pore-size distribution. Scaling analysis indicates that axisymmetric two-phase gravity currents fed by a constant flux propagate like t1/2, similar to their single-phase counterparts [S. Lyle, H. E. Huppert, M. Hallworth, M. Bickle, and A. Chadwick, "Axisymmetric gravity currents in a porous medium," J. Fluid Mech. 543, 293-302 (2005)], 10.1017/S0022112005006713, with the effects of capillary forces encapsulated in the constant of proportionality. As a practical application of our new concepts and quantitative evaluations, we discuss the implications of our results for the process of carbon dioxide (CO2) sequestration, during which gravity currents consisting of supercritical CO2 propagate in rock saturated with aqueous brine. We apply our two-phase model including capillary forces to quantitatively assess seismic images of CO2 spreading at Sleipner underneath the North Sea.

Analysis on Characteristics of a C-Shaped Constant-Force Spring with a Guide

NASA Astrophysics Data System (ADS)

Ohtsuki, Atsumi; Ohshima, Shigemichi; Itoh, Daisuke

A C-shaped constant-force spring is made of pre-stressed material in various sizes that offer the advantage of a constant tensile load, suitable for a variety of applications (for example, extension spring, motor-brush holder, power feed, retracting and restoring mechanism). Essentially, this spring consists of a coil of flat spring material and when unstressed it takes the form of a tightly wound spiral. This spiral is placed on a drum. When a tensile load is applied, the spiral uncoils. The load is practically independent of the amount of deformation. In this report, the extension mechanism of constant-force spring and the state of deformation are analyzed by using a large deformation theory. Moreover, experiments are carried out to confirm the applicability of the proposed theory. The experimental results agree well with the theoretical estimations.

Study of vibrational modes and specific heat of wurtzite phase of BN

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

Singh, Daljit, E-mail: daljit.jt@gmail.com; Sinha, M. M.

2016-05-06

In these days of nanotechnology the materials like BN is of utmost importance as in hexagonal phase it is among hardest materials. The phonon mode study of the materials is most important factor to find structural and thermodynamcal properties. To study the phonons de launey angular force (DAF) constant model is best suited as it involves many particle interactions. Therefore in this presentation we have studied the lattice dynamical properties and specific heat of BN in wurtzite phase using DAF model. The obtained results are in excellent agreement with existing results.

Interaction Effects of Cracks, Flaws and Damage in Ceramic

DTIC Science & Technology

1994-05-04

eealy, d MYZZ is Weaker than the grain for nt Aula fractur Fig.19 gi the diand ca. eson g OWal *nodal force curve for the cuse of LP - =EP and E?- a...moduus respeictively in geneal Cases The material stiffness matrix ( El changes as K and G change, and Poisson’s ratio P& remains constant for alumina: pt...held at Laboratoire de Mechanique et Technologie, Cachan, France, 6-9 Sept. 1988, Edited by J. Mazars and Z. P. Bazant, 15-29. Schockey, D. A., 1990

On the semiclassical treatment of hot nuclear systems

NASA Astrophysics Data System (ADS)

Bartel, J.; Brack, M.; Guet, C.; Håkansson, H.-B.

1984-05-01

We discuss two different semiclassical approaches for calculating properties of hot nuclei and compare them to Hartree-Fock calculations using the same effective interaction. Good agreement is found for the entropy and the root-mean square radii as functions of the excitation energy. For a realistic Skyrme force we evaluate the temperature dependence of the free surface, curvature and constant energy coefficients of the liquid drop model, considering a plane interface of condensed symmetric nuclear matter in thermodynamical equilibrium with a nucleon gas. Present address: ASEA-PFBC AB, S-61220 Finspong, Sweden.

An analytical approach to the external force-free motion of pendulums on surfaces of constant curvature

NASA Astrophysics Data System (ADS)

Rubio, Rafael M.; Salamanca, Juan J.

2018-07-01

The dynamics of external force free motion of pendulums on surfaces of constant Gaussian curvature is addressed when the pivot moves along a geodesic obtaining the Lagrangian of the system. As an application it is possible the study of elastic and quantum pendulums.

An analytic model for accurate spring constant calibration of rectangular atomic force microscope cantilevers.

PubMed

Li, Rui; Ye, Hongfei; Zhang, Weisheng; Ma, Guojun; Su, Yewang

2015-10-29

Spring constant calibration of the atomic force microscope (AFM) cantilever is of fundamental importance for quantifying the force between the AFM cantilever tip and the sample. The calibration within the framework of thin plate theory undoubtedly has a higher accuracy and broader scope than that within the well-established beam theory. However, thin plate theory-based accurate analytic determination of the constant has been perceived as an extremely difficult issue. In this paper, we implement the thin plate theory-based analytic modeling for the static behavior of rectangular AFM cantilevers, which reveals that the three-dimensional effect and Poisson effect play important roles in accurate determination of the spring constants. A quantitative scaling law is found that the normalized spring constant depends only on the Poisson's ratio, normalized dimension and normalized load coordinate. Both the literature and our refined finite element model validate the present results. The developed model is expected to serve as the benchmark for accurate calibration of rectangular AFM cantilevers.

Radii effect on the translation spring constant of force transducer beams

NASA Technical Reports Server (NTRS)

Scott, C. E.

1992-01-01

Multi-component strain-gage force transducer design requires the designer to determine the spring constant of the numerous beams or flexures incorporated in the transducer. The classical beam deflection formulae that are used in calculating these spring constants typically assume that the beam has a uniform moment of inertia along the entire beam length. In practice all beams have a radius at the end where the beam interfaces with the shoulder of the transducer, and on short beams in particular this increases the beam spring constant considerably. A Basic computer program utilizing numerical integration is presented to determine this effect.

Lattice dynamics and thermal conductivity of lithium fluoride via first-principles calculations

NASA Astrophysics Data System (ADS)

Liang, Ting; Chen, Wen-Qi; Hu, Cui-E.; Chen, Xiang-Rong; Chen, Qi-Feng

2018-04-01

The lattice thermal conductivity of lithium fluoride (LiF) is accurately computed from a first-principles approach based on an iterative solution of the Boltzmann transport equation. Real-space finite-difference supercell approach is employed to generate the second- and third-order interatomic force constants. The related physical quantities of LiF are calculated by the second- and third- order potential interactions at 30 K-1000 K. The calculated lattice thermal conductivity 13.89 W/(m K) for LiF at room temperature agrees well with the experimental value, demonstrating that the parameter-free approach can furnish precise descriptions of the lattice thermal conductivity for this material. Besides, the Born effective charges, dielectric constants and phonon spectrum of LiF accord well with the existing data. The lattice thermal conductivities for the iterative solution of BTE are also presented.

Mechanism of ultra low friction of multilayer graphene studied by coarse-grained molecular simulation.

PubMed

Washizu, Hitoshi; Kajita, Seiji; Tohyama, Mamoru; Ohmori, Toshihide; Nishino, Noriaki; Teranishi, Hiroshi; Suzuki, Atsushi

2012-01-01

Coarse-grained Metropolis Monte Carlo Brownian Dynamics simulations are used to clarify the ultralow friction mechanism of a transfer film of multilayered graphene sheets. Each circular graphene sheet consists of 400 to 1,000,000 atoms confined between the upper and lower sliders and are allowed to move in 3 translational and 1 rotational directions due to thermal motion at 300 K. The sheet-sheet interaction energy is calculated by the sum of the pair potential of the sp2 carbons. The sliding simulations are done by moving the upper slider at a constant velocity. In the monolayer case, the friction force shows a stick-slip like curve and the average of the force is high. In the multilayer case, the friction force does not show any oscillation and the average of the force is very low. This is because the entire transfer film has an internal degree of freedom in the multilayer case and the lowest sheet of the layer is able to follow the equipotential surface of the lower slider.

Attribution of climate forcing to economic sectors.

PubMed

Unger, Nadine; Bond, Tami C; Wang, James S; Koch, Dorothy M; Menon, Surabi; Shindell, Drew T; Bauer, Susanne

2010-02-23

A much-cited bar chart provided by the Intergovernmental Panel on Climate Change displays the climate impact, as expressed by radiative forcing in watts per meter squared, of individual chemical species. The organization of the chart reflects the history of atmospheric chemistry, in which investigators typically focused on a single species of interest. However, changes in pollutant emissions and concentrations are a symptom, not a cause, of the primary driver of anthropogenic climate change: human activity. In this paper, we suggest organizing the bar chart according to drivers of change-that is, by economic sector. Climate impacts of tropospheric ozone, fine aerosols, aerosol-cloud interactions, methane, and long-lived greenhouse gases are considered. We quantify the future evolution of the total radiative forcing due to perpetual constant year 2000 emissions by sector, most relevant for the development of climate policy now, and focus on two specific time points, near-term at 2020 and long-term at 2100. Because sector profiles differ greatly, this approach fosters the development of smart climate policy and is useful to identify effective opportunities for rapid mitigation of anthropogenic radiative forcing.

Attribution of climate forcing to economic sectors

PubMed Central

Unger, Nadine; Bond, Tami C.; Wang, James S.; Koch, Dorothy M.; Menon, Surabi; Shindell, Drew T.; Bauer, Susanne

2010-01-01

A much-cited bar chart provided by the Intergovernmental Panel on Climate Change displays the climate impact, as expressed by radiative forcing in watts per meter squared, of individual chemical species. The organization of the chart reflects the history of atmospheric chemistry, in which investigators typically focused on a single species of interest. However, changes in pollutant emissions and concentrations are a symptom, not a cause, of the primary driver of anthropogenic climate change: human activity. In this paper, we suggest organizing the bar chart according to drivers of change—that is, by economic sector. Climate impacts of tropospheric ozone, fine aerosols, aerosol-cloud interactions, methane, and long-lived greenhouse gases are considered. We quantify the future evolution of the total radiative forcing due to perpetual constant year 2000 emissions by sector, most relevant for the development of climate policy now, and focus on two specific time points, near-term at 2020 and long-term at 2100. Because sector profiles differ greatly, this approach fosters the development of smart climate policy and is useful to identify effective opportunities for rapid mitigation of anthropogenic radiative forcing. PMID:20133724

Improved atomistic simulation of diffusion and sorption in metal oxides

NASA Astrophysics Data System (ADS)

Skouras, E. D.; Burganos, V. N.; Payatakes, A. C.

2001-01-01

Gas diffusion and sorption on the surface of metal oxides are investigated using atomistic simulations, that make use of two different force fields for the description of the intramolecular and intermolecular interactions. MD and MC computations are presented and estimates of the mean residence time, Henry's constant, and the heat of adsorption are provided for various common gases (CO, CO2, O2, CH4, Xe), and semiconducting substrates that hold promise for gas sensor applications (SnO2, BaTiO3). Comparison is made between the performance of a simple, first generation force field (Universal) and a more detailed, second generation field (COMPASS) under the same conditions and the same assumptions regarding the generation of the working configurations. It is found that the two force fields yield qualitatively similar results in all cases examined here. However, direct comparison with experimental data reveals that the accuracy of the COMPASS-based computations is not only higher than that of the first generation force field but exceeds even that of published specialized methods, based on ab initio computations.

The search for the hydrophobic force law.

PubMed

Hammer, Malte U; Anderson, Travers H; Chaimovich, Aviel; Shell, M Scott; Israelachvili, Jacob

2010-01-01

After nearly 30 years of research on the hydrophobic interaction, the search for the hydrophobic force law is still continuing. Indeed, there are more questions than answers, and the experimental data are often quite different for nominally similar conditions, as well as, apparently, for nano-, micro-, and macroscopic surfaces. This has led to the conclusion that the experimentally observed force-distance relationships are either a combination of different 'fundamental' interactions, or that the hydrophobic force-law, if there is one, is complex--depending on numerous parameters. The only unexpectedly strong attractive force measured in all experiments so far has a range of D approximately 100-200 angstroms, increasing roughly exponentially down to approximately 10-20 angstroms and then more steeply down to adhesive contact at D = 0 or, for power-law potentials, effectively at D approximately 2 angstroms. The measured forces in this regime (100-200 angstroms) and especially the adhesive forces are much stronger, and have a different distance-dependence from the continuum VDW force (Lifshitz theory) for non-conducting dielectric media. We suggest a three-regime force-law for the forces observed between hydrophobic surfaces: In the first, from 100-200 angstroms to thousands of angstroms, the dominating force is created by complementary electrostatic domains or patches on the apposing surfaces and/or bridging vapour cavities; a 'pure' but still not well-understood 'long-range hydrophobic force' dominates the second regime from approximately 150 to approximately 15 angstroms, possibly due to an enhanced Hamaker constant associated with the 'proton-hopping' polarizability of water; while below approximately 10-15 anstroms to contact there is another 'pure short-range hydrophobic force' related to water structuring effects associated with surface-induced changes in the orientation and/or density of water molecules and H-bonds at the water-hydrophobic interface. We present recent SFA and other experimental results, as well as a simplified model for water based on a spherically-symmetric potential that is able to capture some basic features of hydrophobic association. Such a model may be useful for theoretical studies of the HI over the broad range of scales observed in SFA experiments.

Nanopore Force Spectroscopy of Aptamer–Ligand Complexes

PubMed Central

Arnaut, Vera; Langecker, Martin; Simmel, Friedrich C.

2013-01-01

The stability of aptamer–ligand complexes is probed in nanopore-based dynamic force spectroscopy experiments. Specifically, the ATP-binding aptamer is investigated using a backward translocation technique, in which the molecules are initially pulled through an α-hemolysin nanopore from the cis to the trans side of a lipid bilayer membrane, allowed to refold and interact with their target, and then translocated back in the trans–cis direction. From these experiments, the distribution of bound and unbound complexes is determined, which in turn allows determination of the dissociation constant Kd ≈ 0.1 mM of the aptamer and of voltage-dependent unfolding rates. The experiments also reveal differences in binding of the aptamer to AMP, ADP, or ATP ligands. Investigation of an aptamer variant with a stabilized ATP-binding site indicates fast conformational switching of the original aptamer before ATP binding. Nanopore force spectroscopy is also used to study binding of the thrombin-binding aptamer to its target. To detect aptamer–target interactions in this case, the stability of the ligand-free aptamer—containing G-quadruplexes—is tuned via the potassium content of the buffer. Although the presence of thrombin was detected, limitations of the method for aptamers with strong secondary structures and complexes with nanomolar Kd were identified. PMID:24010663

Chaos and the (un)predictability of evolution in a changing environment.

PubMed

Rego-Costa, Artur; Débarre, Florence; Chevin, Luis-Miguel

2018-02-01

Among the factors that may reduce the predictability of evolution, chaos, characterized by a strong dependence on initial conditions, has received much less attention than randomness due to genetic drift or environmental stochasticity. It was recently shown that chaos in phenotypic evolution arises commonly under frequency-dependent selection caused by competitive interactions mediated by many traits. This result has been used to argue that chaos should often make evolutionary dynamics unpredictable. However, populations also evolve largely in response to external changing environments, and such environmental forcing is likely to influence the outcome of evolution in systems prone to chaos. We investigate how a changing environment causing oscillations of an optimal phenotype interacts with the internal dynamics of an eco-evolutionary system that would be chaotic in a constant environment. We show that strong environmental forcing can improve the predictability of evolution by reducing the probability of chaos arising, and by dampening the magnitude of chaotic oscillations. In contrast, weak forcing can increase the probability of chaos, but it also causes evolutionary trajectories to track the environment more closely. Overall, our results indicate that, although chaos may occur in evolution, it does not necessarily undermine its predictability. © 2017 The Author(s). Evolution © 2017 The Society for the Study of Evolution.

Self-propulsion against a moving membrane: Enhanced accumulation and drag force

NASA Astrophysics Data System (ADS)

Marini Bettolo Marconi, U.; Sarracino, A.; Maggi, C.; Puglisi, A.

2017-09-01

Self-propulsion (SP) is a main feature of active particles (AP), such as bacteria or biological micromotors, distinguishing them from passive colloids. A renowned consequence of SP is accumulation at static interfaces, even in the absence of hydrodynamic interactions. Here we address the role of SP in the interaction between AP and a moving semipermeable membrane. In particular, we implement a model of noninteracting AP in a channel crossed by a partially penetrable wall, moving at a constant velocity c . With respect to both the cases of passive colloids with c >0 and AP with c =0 , the AP with finite c show enhancement of accumulation in front of the obstacle and experience a largely increased drag force. This effect is understood in terms of an effective potential localised at the interface between particles and membrane, of height proportional to c τ /ξ , where τ is the AP's reorientation time and ξ the width characterizing the surface's smoothness (ξ →0 for hard core obstacles). An approximate analytical scheme is able to reproduce the observed density profiles and the measured drag force, in very good agreement with numerical simulations. The effects discussed here can be exploited for automatic selection and filtering of AP with desired parameters.

Force reduction induced by unidirectional transversal muscle loading is independent of local pressure.

PubMed

Siebert, Tobias; Rode, Christian; Till, Olaf; Stutzig, Norman; Blickhan, Reinhard

2016-05-03

Transversal unidirectional compression applied to muscles via external loading affects muscle contraction dynamics in the longitudinal direction. A recent study reported decreasing longitudinal muscle forces with increasing transversal load applied with a constant contact area (i.e., leading to a simultaneous increase in local pressure). To shed light on these results, we examine whether the decrease in longitudinal force depends on the load, the local pressure, or both. To this end, we perform isometric experiments on rat M. gastrocnemius medialis without and with transversal loading (i) changing the local pressure from 1.1-3.2Ncm(-2) (n=9) at a constant transversal load (1.62N) and (ii) increasing the transversal load (1.15-3.45N) at a constant local pressure of 2.3Ncm(-2) (n=7). While we did not note changes in the decrease in longitudinal muscle force in the first experiment, the second experiment resulted in an almost-linear reduction of longitudinal force between 7.5±0.6% and 14.1±1.7%. We conclude that the observed longitudinal force reduction is not induced by local effects such as malfunction of single muscle compartments, but that similar internal stress conditions and myofilament configurations occur when the local pressure changes given a constant load. The decreased longitudinal force may be explained by increased internal pressure and a deformed myofilament lattice that is likely associated with the decomposition of cross-bridge forces on the one hand and the inhibition of cross-bridges on the other hand. Copyright © 2016 Elsevier Ltd. All rights reserved.

Evaluation of DNA Force Fields in Implicit Solvation

PubMed Central

Gaillard, Thomas; Case, David A.

2011-01-01

DNA structural deformations and dynamics are crucial to its interactions in the cell. Theoretical simulations are essential tools to explore the structure, dynamics, and thermodynamics of biomolecules in a systematic way. Molecular mechanics force fields for DNA have benefited from constant improvements during the last decades. Several studies have evaluated and compared available force fields when the solvent is modeled by explicit molecules. On the other hand, few systematic studies have assessed the quality of duplex DNA models when implicit solvation is employed. The interest of an implicit modeling of the solvent consists in the important gain in the simulation performance and conformational sampling speed. In this study, respective influences of the force field and the implicit solvation model choice on DNA simulation quality are evaluated. To this end, extensive implicit solvent duplex DNA simulations are performed, attempting to reach both conformational and sequence diversity convergence. Structural parameters are extracted from simulations and statistically compared to available experimental and explicit solvation simulation data. Our results quantitatively expose the respective strengths and weaknesses of the different DNA force fields and implicit solvation models studied. This work can lead to the suggestion of improvements to current DNA theoretical models. PMID:22043178

An Accurate ab initio Quartic Force Field and Vibrational Frequencies for CH4 and Isotopomers

NASA Technical Reports Server (NTRS)

Lee, Timothy J.; Martin, Jan M. L.; Taylor, Peter R.

1995-01-01

A very accurate ab initio quartic force field for CH4 and its isotopomers is presented. The quartic force field was determined with the singles and doubles coupled-cluster procedure that includes a quasiperturbative estimate of the effects of connected triple excitations, CCSD(T), using the correlation consistent polarized valence triple zeta, cc-pVTZ, basis set. Improved quadratic force constants were evaluated with the correlation consistent polarized valence quadruple zeta, cc-pVQZ, basis set. Fundamental vibrational frequencies are determined using second-order perturbation theory anharmonic analyses. All fundamentals of CH4 and isotopomers for which accurate experimental values exist and for which there is not a large Fermi resonance, are predicted to within +/- 6 cm(exp -1). It is thus concluded that our predictions for the harmonic frequencies and the anharmonic constants are the most accurate estimates available. It is also shown that using cubic and quartic force constants determined with the correlation consistent polarized double zeta, cc-pVDZ, basis set in conjunction with the cc-pVQZ quadratic force constants and equilibrium geometry leads to accurate predictions for the fundamental vibrational frequencies of methane, suggesting that this approach may be a viable alternative for larger molecules. Using CCSD(T), core correlation is found to reduce the CH4 r(e), by 0.0015 A. Our best estimate for r, is 1.0862 +/- 0.0005 A.

Deformation Response of Conformally Coated Carbon Nanotube Forests

DTIC Science & Technology

2013-11-05

forces between bare CNTs compared to coated CNTs that keep them together when bent. The vdW forces are proportional to the Hamaker constant [49...Chemistry 3rd edn (New York: Dekker) p 650 [50] Lefèvre G and Jolivet A 2009 Calculation of Hamaker constants applied to the deposition of metallic oxide

How accurately do force fields represent protein side chain ensembles?

PubMed

Petrović, Dušan; Wang, Xue; Strodel, Birgit

2018-05-23

Although the protein backbone is the most fundamental part of the structure, the fine-tuning of side-chain conformations is important for protein function, for example, in protein-protein and protein-ligand interactions, and also in enzyme catalysis. While several benchmarks testing the performance of protein force fields for side chain properties have already been published, they often considered only a few force fields and were not tested against the same experimental observables; hence, they are not directly comparable. In this work, we explore the ability of twelve force fields, which are different flavors of AMBER, CHARMM, OPLS, or GROMOS, to reproduce average rotamer angles and rotamer populations obtained from extensive NMR studies of the 3 J and residual dipolar coupling constants for two small proteins: ubiquitin and GB3. Based on a total of 196 μs sampling time, our results reveal that all force fields identify the correct side chain angles, while the AMBER and CHARMM force fields clearly outperform the OPLS and GROMOS force fields in estimating rotamer populations. The three best force fields for representing the protein side chain dynamics are AMBER 14SB, AMBER 99SB*-ILDN, and CHARMM36. Furthermore, we observe that the side chain ensembles of buried amino acid residues are generally more accurately represented than those of the surface exposed residues. This article is protected by copyright. All rights reserved. © 2018 Wiley Periodicals, Inc.

Flexible polyelectrolyte chain in a strong electrolyte solution: Insight into equilibrium properties and force-extension behavior from mesoscale simulation

NASA Astrophysics Data System (ADS)

Malekzadeh Moghani, Mahdy; Khomami, Bamin

2016-01-01

Macromolecules with ionizable groups are ubiquitous in biological and synthetic systems. Due to the complex interaction between chain and electrostatic decorrelation lengths, both equilibrium properties and micro-mechanical response of dilute solutions of polyelectrolytes (PEs) are more complex than their neutral counterparts. In this work, the bead-rod micromechanical description of a chain is used to perform hi-fidelity Brownian dynamics simulation of dilute PE solutions to ascertain the self-similar equilibrium behavior of PE chains with various linear charge densities, scaling of the Kuhn step length (lE) with salt concentration cs and the force-extension behavior of the PE chain. In accord with earlier theoretical predictions, our results indicate that for a chain with n Kuhn segments, lE ˜ cs-0.5 as linear charge density approaches 1/n. Moreover, the constant force ensemble simulation results accurately predict the initial non-linear force-extension region of PE chain recently measured via single chain experiments. Finally, inspired by Cohen's extraction of Warner's force law from the inverse Langevin force law, a novel numerical scheme is developed to extract a new elastic force law for real chains from our discrete set of force-extension data similar to Padè expansion, which accurately depicts the initial non-linear region where the total Kuhn length is less than the thermal screening length.

Flexible polyelectrolyte chain in a strong electrolyte solution: Insight into equilibrium properties and force-extension behavior from mesoscale simulation.

PubMed

Malekzadeh Moghani, Mahdy; Khomami, Bamin

2016-01-14

Macromolecules with ionizable groups are ubiquitous in biological and synthetic systems. Due to the complex interaction between chain and electrostatic decorrelation lengths, both equilibrium properties and micro-mechanical response of dilute solutions of polyelectrolytes (PEs) are more complex than their neutral counterparts. In this work, the bead-rod micromechanical description of a chain is used to perform hi-fidelity Brownian dynamics simulation of dilute PE solutions to ascertain the self-similar equilibrium behavior of PE chains with various linear charge densities, scaling of the Kuhn step length (lE) with salt concentration cs and the force-extension behavior of the PE chain. In accord with earlier theoretical predictions, our results indicate that for a chain with n Kuhn segments, lE ∼ cs (-0.5) as linear charge density approaches 1/n. Moreover, the constant force ensemble simulation results accurately predict the initial non-linear force-extension region of PE chain recently measured via single chain experiments. Finally, inspired by Cohen's extraction of Warner's force law from the inverse Langevin force law, a novel numerical scheme is developed to extract a new elastic force law for real chains from our discrete set of force-extension data similar to Padè expansion, which accurately depicts the initial non-linear region where the total Kuhn length is less than the thermal screening length.

The Anharmonic Force Field of Ethylene, C2H4, by Means of Accurate Ab Initio Calculations

NASA Technical Reports Server (NTRS)

Martin, Jan M. L.; Lee, Timothy J.; Taylor, Peter R.; Francois, Jean-Pierre; Langhoff, Stephen R. (Technical Monitor)

1995-01-01

The quartic force field of ethylene, C2H4, has been calculated ab initio using augmented coupled cluster, CCSD(T), methods and correlation consistent basis sets of spdf quality. For the C-12 isotopomers C2H4, C2H3D, H2CCD2, cis-C2H2D2, trans-C2H2D2, C2HD3, and C2D4, all fundamentals could be reproduced to better than 10 per centimeter, except for three cases of severe Fermi type 1 resonance. The problem with these three bands is identified as a systematic overestimate of the Kiij Fermi resonance constants by a factor of two or more; if this is corrected for, the predicted fundamentals come into excellent agreement with experiment. No such systematic overestimate is seen for Fermi type 2 resonances. Our computed harmonic frequencies suggest a thorough revision of the accepted experimentally derived values. Our computed and empirically corrected re geometry differs substantially from experimentally derived values: both the predicted rz geometry and the ground-state rotational constants are, however, in excellent agreement with experiment, suggesting revision of the older values. Anharmonicity constants agree well with experiment for stretches, but differ substantially for stretch-bend interaction constants, due to equality constraints in the experimental analysis that do not hold. Improved criteria for detecting Fermi and Coriolis resonances are proposed and found to work well, contrary to the established method based on harmonic frequency differences that fails to detect several important resonances for C2H4 and its isotopomers. Surprisingly good results are obtained with a small spd basis at the CCSD(T) level. The well-documented strong basis set effect on the v8 out-of-plane motion is present to a much lesser extent when correlation-optimized polarization functions are used. Complete sets of anharmonic, rovibrational coupling, and centrifugal distortion constants for the isotopomers are available as supplementary material to the paper.

Combinatorial multispectral, thermodynamics, docking and site-directed mutagenesis reveal the cognitive characteristics of honey bee chemosensory protein to plant semiochemical.

PubMed

Tan, Jing; Song, Xinmi; Fu, Xiaobin; Wu, Fan; Hu, Fuliang; Li, Hongliang

2018-08-05

In the chemoreceptive system of insects, there are always some soluble binding proteins, such as some antennal-specific chemosensory proteins (CSPs), which are abundantly distributed in the chemosensory sensillar lymph. The antennal-specific CSPs usually have strong capability to bind diverse semiochemicals, while the detailed interaction between CSPs and the semiochemicals remain unclear. Here, by means of the combinatorial multispectral, thermodynamics, docking and site-directed mutagenesis, we detailedly interpreted a binding interaction between a plant semiochemical β-ionone and antennal-specific CSP1 from the worker honey bee. Thermodynamic parameters (ΔH < 0, ΔS > 0) indicate that the interaction is mainly driven by hydrophobic forces and electrostatic interactions. Docking prediction results showed that there are two key amino acids, Phe44 and Gln63, may be involved in the interacting process of CSP1 to β-ionone. In order to confirm the two key amino acids, site-directed mutagenesis were performed and the binding constant (K A ) for two CSP1 mutant proteins was reduced by 60.82% and 46.80% compared to wild-type CSP1. The thermodynamic analysis of mutant proteins furtherly verified that Phe44 maintained an electrostatic interaction and Gln63 contributes hydrophobic and electrostatic forces. Our investigation initially elucidates the physicochemical mechanism of the interaction between antennal-special CSPs in insects including bees to plant semiochemicals, as well as the development of twice thermodynamic analysis (wild type and mutant proteins) combined with multispectral and site-directed mutagenesis methods. Copyright © 2018 Elsevier B.V. All rights reserved.

Investigation of ciliary propulsion of Tetrahymena Pyriformis in viscous solution

NASA Astrophysics Data System (ADS)

Jung, Ilyong; Lyubich, Eva; Valles, James

2014-03-01

Recent experiments by our group showed that the ciliated protist Paramecium Caudatumswims with a constant propulsive force in solutions with viscosities 1 < η/ ηw<7 where ηw is the viscosity of water. Measurements of the geometry of its helical swimming trajectory combined with high speed video of the ciliary motion provided insight into this behavior. Using a phenomenological model we found that the body cilia beating frequency decreases while the beating angle remains roughly constant to produce the constant propulsive force dependence on viscosity. In this talk, we present studies of another ciliated protozoa, Tetrahymena Pyriformis to determine whether the behavior of Paramecium is general. Preliminary results indicate that Tetrahymena Pyriformis also swims with a nearly constant propulsive force with increasing viscosity. Investigations similar to those performed on Paramecium are underway and the latest results will be presented. This work was supported by NSF PHY0750360 and at the NHMFL by NSF DMR-0084173

Precise and direct method for the measurement of the torsion spring constant of the atomic force microscopy cantilevers

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

Jarząbek, D. M., E-mail: djarz@ippt.pan.pl

2015-01-15

A direct method for the evaluation of the torsional spring constants of the atomic force microscope cantilevers is presented in this paper. The method uses a nanoindenter to apply forces at the long axis of the cantilever and in the certain distance from it. The torque vs torsion relation is then evaluated by the comparison of the results of the indentations experiments at different positions on the cantilever. Next, this relation is used for the precise determination of the torsional spring constant of the cantilever. The statistical analysis shows that the standard deviation of the calibration measurements is equal tomore » approximately 1%. Furthermore, a simple method for calibration of the photodetector’s lateral response is proposed. The overall procedure of the lateral calibration constant determination has the accuracy approximately equal to 10%.« less

Accurate Calibration and Uncertainty Estimation of the Normal Spring Constant of Various AFM Cantilevers

PubMed Central

Song, Yunpeng; Wu, Sen; Xu, Linyan; Fu, Xing

2015-01-01

Measurement of force on a micro- or nano-Newton scale is important when exploring the mechanical properties of materials in the biophysics and nanomechanical fields. The atomic force microscope (AFM) is widely used in microforce measurement. The cantilever probe works as an AFM force sensor, and the spring constant of the cantilever is of great significance to the accuracy of the measurement results. This paper presents a normal spring constant calibration method with the combined use of an electromagnetic balance and a homemade AFM head. When the cantilever presses the balance, its deflection is detected through an optical lever integrated in the AFM head. Meanwhile, the corresponding bending force is recorded by the balance. Then the spring constant can be simply calculated using Hooke’s law. During the calibration, a feedback loop is applied to control the deflection of the cantilever. Errors that may affect the stability of the cantilever could be compensated rapidly. Five types of commercial cantilevers with different shapes, stiffness, and operating modes were chosen to evaluate the performance of our system. Based on the uncertainty analysis, the expanded relative standard uncertainties of the normal spring constant of most measured cantilevers are believed to be better than 2%. PMID:25763650

Influence of electrostatic forces on particle propulsion in the evanescent field of silver ion-exchanged waveguides.

PubMed

Gebennikov, Dmytro; Mittler, Silvia

2013-02-26

The effect of electrostatic interaction between carboxylate- and amino-functionalized polystyrene particles and a charged waveguide surface on the propulsion speed in optical tweezers is considered to be a function of the pH and ionic strength. It was shown that with the variation of the pH of the aqueous solution in which the particles were immersed, a systematic change in propulsion speed with a maximum speed could be achieved. The appearance of a maximum speed was ascribed to changes in the particle-waveguide separation as a result of the combination of two forces: Coulomb repulsion/attraction and induced dipole forces. The highest maximum speed at low ionic strength was around 12 μm/s. Changes in the ionic strength of the solution influenced the gradient of the dielectric constant near the involved surfaces and also led to a slightly reduced hydrodynamic radius of the particles. The combination of these effects subsequently increased the maximum speed to about 23 μm/s.

Characterization of Dielectric Nanocomposites with Electrostatic Force Microscopy

PubMed Central

El Khoury, D.; Fedorenko, V.; Castellon, J.; Laurentie, J.-C.; Fréchette, M.; Ramonda, M.

2017-01-01

Nanocomposites physical properties unexplainable by general mixture laws are usually supposed to be related to interphases, highly present at the nanoscale. The intrinsic dielectric constant of the interphase and its volume need to be considered in the prediction of the effective permittivity of nanodielectrics, for example. The electrostatic force microscope (EFM) constitutes a promising technique to probe interphases locally. This work reports theoretical finite-elements simulations and experimental measurements to interpret EFM signals in front of nanocomposites with the aim of detecting and characterizing interphases. According to simulations, we designed and synthesized appropriate samples to verify experimentally the ability of EFM to characterize a nanoshell covering nanoparticles, for different shell thicknesses. This type of samples constitutes a simplified electrostatic model of a nanodielectric. Experiments were conducted using either DC or AC-EFM polarization, with force gradient detection method. A comparison between our numerical model and experimental results was performed in order to validate our predictions for general EFM-interphase interactions. PMID:29109811

Chemistry of the calcite/water interface: Influence of sulfate ions and consequences in terms of cohesion forces

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

Pourchet, Sylvie, E-mail: sylvie.pourchet@u-bourgogne.fr; Pochard, Isabelle; Brunel, Fabrice

2013-10-15

Calcite suspensions are used to mimic the behavior of more complex cementitious systems. Therefore the characterization of calcite–water interface in strong alkaline conditions, through ionic adsorption, electrokinetic measurements, static rheology and atomic force microscopy is a prerequisite. Calcium, a potential determining ion for calcite, adsorbs specifically onto the weakly positively charged calcite surface in water. This leads to an increase of the repulsive electric double layer force and thus weakens the particle cohesion. Sulfate adsorption, made at constant calcium concentration and ionic strength, significantly increases the attractive interactions between the calcite particles despite its very low adsorption. This is attributedmore » to a lowering of the electrostatic repulsion in connection with the evolution of the zeta potential. The linear relationship found between the yield stress and ζ{sup 2} proves that the classical DLVO theory applies for these systems, contrary to what was previously observed with C–S–H particles under the same conditions.« less

Sliding states of a soft-colloid cluster crystal: Cluster versus single-particle hopping

NASA Astrophysics Data System (ADS)

Rossini, Mirko; Consonni, Lorenzo; Stenco, Andrea; Reatto, Luciano; Manini, Nicola

2018-05-01

We study a two-dimensional model for interacting colloidal particles which displays spontaneous clustering. Within this model we investigate the competition between the pinning to a periodic corrugation potential and a sideways constant pulling force which would promote a sliding state. For a few sample particle densities and amplitudes of the periodic corrugation potential we investigate the depinning from the statically pinned to the dynamically sliding regime. This sliding state exhibits the competition between a dynamics where entire clusters are pulled from a minimum to the next and a dynamics where single colloids or smaller groups leave a cluster and move across the corrugation energy barrier to join the next cluster downstream in the force direction. Both kinds of sliding states can occur either coherently across the entire sample or asynchronously: the two regimes result in different average mobilities. Finite temperature tends to destroy separate sliding regimes, generating a smoother dependence of the mobility on the driving force.

Paramecia Swim with a constant propulsion in Solutions of Varying Viscosity

NASA Astrophysics Data System (ADS)

Valles, James M., Jr.; Jung, Ilyong; Mickalide, Harry; Park, Hojin; Powers, Thomas

2012-02-01

Paramecia swim through the coordinated beating of the 1000's of cilia covering their body. We have measured the swimming speed of populations of Paramecium Caudatam in solutions of different viscosity, η, to see how their propulsion changes with increased drag. We have found the average instantaneous speed, V to decrease monotonically with increasing η. The product ηv is roughly constant over a factor of 7 change in viscosity suggesting that paramecia swim at constant propulsion force. The distribution of swimming speeds is Gaussian. The width appears proportional to the average speed implying that both fast and slow swimmers exert a constant propulsion. We discuss the possibility that this behavior implies that the body cilia beat at constant force with varying viscosity.

Anharmonic Potential Constants and Their Dependence Upon Bond Length

DOE R&D Accomplishments Database

Herschbach, D. R.; Laurie, V. W.

1961-01-01

Empirical study of cubic and quartic vibrational force constants for diatomic molecules shows them to be approximately exponential functions of internuclear distance. A family of curves is obtained, determined by the location of the bonded atoms in rows of the periodic table. Displacements between successive curves correspond closely to those in Badger's rule for quadratic force constants (for which the parameters are redetermined to accord with all data now available). Constants for excited electronic and ionic states appear on practically the same curves as those for the ground states. Predictions based on the diatomic correlations agree with the available cubic constants for bond stretching in polyatomic molecules, regardless of the type of bonding involved. Implications of these regularities are discussed. (auth)

Optical quantification of forces at play during stem cell differentiation

NASA Astrophysics Data System (ADS)

Ritter, Christine M.; Brickman, Joshua M.; Oddershede, Lene B.

2016-03-01

A cell is in constant interaction with its environment, it responds to external mechanical, chemical and biological signals. The response to these signals can be of various nature, for instance intra-cellular mechanical re-arrangements, cell-cell interactions, or cellular reinforcements. Optical methods are quite attractive for investigating the mechanics inside living cells as, e.g., optical traps are amongst the only nanotools that can reach and manipulate, measure forces, inside a living cell. In the recent years it has become increasingly evident that not only biochemical and biomolecular cues, but also that mechanical ones, play an important roles in stem cell differentiation. The first evidence for the importance of mechanical cues emerged from studies showing that substrate stiffness had an impact on stem cell differentiation. Recently, techniques such as optical tweezers and stretchers have been applied to stem cells, producing new insights into the role of mechanics in regulating renewal and differentiation. Here, we describe how optical tweezers and optical stretchers can be applied as a tool to investigate stem cell mechanics and some of the recent results to come out of this work.

Thermodynamics of the interaction of the food additive tartrazine with serum albumins: a microcalorimetric investigation.

PubMed

Basu, Anirban; Kumar, Gopinatha Suresh

2015-05-15

The thermodynamics of the interaction of the food colourant tartrazine with two homologous serum proteins, HSA and BSA, were investigated, employing microcalorimetric techniques. At T=298.15K the equilibrium constants for the tartrazine-BSA and HSA complexation process were evaluated to be (1.92 ± 0.05) × 10(5)M(-1) and (1.04 ± 0.05) × 10(5)M(-1), respectively. The binding was driven by a large negative standard molar enthalpic contribution. The binding was dominated essentially by non-polyelectrolytic forces which remained largely invariant at all salt concentrations. The polyelectrolytic contribution was weak at all salt concentrations and accounted for only 6-18% of the total standard molar Gibbs energy change in the salt concentration range 10-50mM. The negative standard molar heat capacity values, in conjunction with the enthalpy-entropy compensation phenomenon observed, established the involvement of dominant hydrophobic forces in the complexation process. Tartrazine enhanced the stability of both serum albumins against thermal denaturation. Copyright © 2014 Elsevier Ltd. All rights reserved.

MDM2-MDM4 molecular interaction investigated by atomic force spectroscopy and surface plasmon resonance.

PubMed

Moscetti, Ilaria; Teveroni, Emanuela; Moretti, Fabiola; Bizzarri, Anna Rita; Cannistraro, Salvatore

Murine double minute 2 (MDM2) and 4 (MDM4) are known as the main negative regulators of p53, a tumor suppressor. They are able to form heterodimers that are much more effective in the downregulation of p53. Therefore, the MDM2-MDM4 complex could be a target for promising therapeutic restoration of p53 function. To this aim, a deeper understanding of the molecular mechanisms underlining the heterodimerization is needed. The kinetic and thermodynamic characterization of the MDM2-MDM4 complex was performed with two complementary approaches: atomic force spectroscopy and surface plasmon resonance. Both techniques revealed an equilibrium dissociation constant (KD ) in the micromolar range for the MDM2-MDM4 heterodimer, similar to related complexes involved in the p53 network. Furthermore, the MDM2-MDM4 complex is characterized by a relatively high free energy, through a single energy barrier, and by a lifetime in the order of tens of seconds. New insights into the MDM2-MDM4 interaction could be highly important for developing innovative anticancer drugs focused on p53 reactivation.

Cochlear transducer operating point adaptation.

PubMed

Zou, Yuan; Zheng, Jiefu; Ren, Tianying; Nuttall, Alfred

2006-04-01

The operating point (OP) of outer hair cell (OHC) mechanotransduction can be defined as any shift away from the center position on the transduction function. It is a dc offset that can be described by percentage of the maximum transduction current or as an equivalent dc pressure in the ear canal. The change of OP can be determined from the changes of the second and third harmonics of the cochlear microphonic (CM) following a calibration of its initial value. We found that the initial OP was dependent on sound level and cochlear sensitivity. From CM generated by a lower sound level at 74 dB SPL to avoid saturation and suppression of basal turn cochlear amplification, the OHC OP was at constant 57% of the maximum transduction current (an ear canal pressure of -0.1 Pa). To perturb the OP, a constant force was applied to the bony shell of the cochlea at the 18 kHz best frequency location using a blunt probe. The force applied over the scala tympani induced an OP change as if the organ of Corti moved toward the scala vestibuli (SV) direction. During an application of the constant force, the second harmonic of the CM partially recovered toward the initial level, which could be described by two time constants. Removing the force induced recovery of the second harmonic to its normal level described by a single time constant. The force applied over the SV caused an opposite result. These data indicate an active mechanism for OHC transduction OP.

Collapse and coexistence for a molecular braid with an attractive interaction component subject to mechanical forces.

PubMed

Lee, Dominic J O'

2015-04-15

Dual mechanical braiding experiments provide a useful tool with which to investigate the nature of interactions between rod-like molecules, for instance actin and DNA. In conditions close to molecular condensation, one would expect an appearance of a local minimum in the interaction potential between the two molecules. We investigate this situation, introducing an attractive component into the interaction potential, using a model developed for describing such experiments. We consider both attractive interactions that do not depend on molecular structure and those which depend on a DNA-like helix structure. In braiding experiments, an attractive term may lead to certain effects. A local minimum may cause molecules to collapse from a loosely braided configuration into a tight one, occurring at a critical value of the moment applied about the axis of the braid. For a fixed number of braid pitches, this may lead to coexistence between the two braiding states, tight and loose. Coexistence implies certain proportions of the braid are in each state, their relative size depending on the number of braid pitches. This manifests itself as a linear dependence in numerically calculated quantities as functions of the number of braid pitches. Also, in the collapsed state, the braid radius stays roughly constant. Furthermore, if the attractive interaction is helix dependent, the left-right handed braid symmetry is broken. For a DNA like charge distribution, using the Kornyshev-Leikin interaction model, our results suggest that significant braid collapse and coexistence only occurs for left handed braids. Regardless of the interaction model, the study highlights the possible qualitative physics of braid collapse and coexistence; and the role helix specific forces might play, if important. The model could be used to connect other microscopic theories of interaction with braiding experiments.

Computations of Lifshitz-van der Waals interaction energies between irregular particles and surfaces at all separations for resuspension modelling

NASA Astrophysics Data System (ADS)

Priye, Aashish; Marlow, William H.

2013-10-01

The phenomenon of particle resuspension plays a vital role in numerous fields. Among many aspects of particle resuspension dynamics, a dominant concern is the accurate description and formulation of the van der Waals (vdW) interactions between the particle and substrate. Current models treat adhesion by incorporating a material-dependent Hamaker's constant which relies on the heuristic Hamaker's two-body interactions. However, this assumption of pairwise summation of interaction energies can lead to significant errors in condensed matter as it does not take into account the many-body interaction and retardation effects. To address these issues, an approach based on Lifshitz continuum theory of vdW interactions has been developed to calculate the principal many-body interactions between arbitrary geometries at all separation distances to a high degree of accuracy through Lifshitz's theory. We have applied this numerical implementation to calculate the many-body vdW interactions between spherical particles and surfaces with sinusoidally varying roughness profile and also to non-spherical particles (cubes, cylinders, tetrahedron etc) orientated differently with respect to the surface. Our calculations revealed that increasing the surface roughness amplitude decreases the adhesion force and non-spherical particles adhere to the surfaces more strongly when their flatter sides are oriented towards the surface. Such practical shapes and structures of particle-surface systems have not been previously considered in resuspension models and this rigorous treatment of vdW interactions provides more realistic adhesion forces between the particle and the surface which can then be coupled with computational fluid dynamics models to improve the predictive capabilities of particle resuspension dynamics.

Classical force field for hydrofluorocarbon molecular simulations. Application to the study of gas solubility in poly(vinylidene fluoride).

PubMed

Lachet, V; Teuler, J-M; Rousseau, B

2015-01-08

A classical all-atoms force field for molecular simulations of hydrofluorocarbons (HFCs) has been developed. Lennard-Jones force centers plus point charges are used to represent dispersion-repulsion and electrostatic interactions. Parametrization of this force field has been performed iteratively using three target properties of pentafluorobutane: the quantum energy of an isolated molecule, the dielectric constant in the liquid phase, and the compressed liquid density. The accuracy and transferability of this new force field has been demonstrated through the simulation of different thermophysical properties of several fluorinated compounds, showing significant improvements compared to existing models. This new force field has been applied to study solubilities of several gases in poly(vinylidene fluoride) (PVDF) above the melting temperature of this polymer. The solubility of CH4, CO2, H2S, H2, N2, O2, and H2O at infinite dilution has been computed using test particle insertions in the course of a NpT hybrid Monte Carlo simulation. For CH4, CO2, and their mixtures, some calculations beyond the Henry regime have also been performed using hybrid Monte Carlo simulations in the osmotic ensemble, allowing both swelling and solubility determination. An ideal mixing behavior is observed, with identical solubility coefficients in the mixtures and in pure gas systems.

Measurements of stiff-material compliance on the nanoscale using ultrasonic force microscopy

NASA Astrophysics Data System (ADS)

Dinelli, F.; Biswas, S. K.; Briggs, G. A. D.; Kolosov, O. V.

2000-05-01

Ultrasonic force microscopy (UFM) was introduced to probe nanoscale mechanical properties of stiff materials. This was achieved by vibrating the sample far above the first resonance of the probing atomic force microscope cantilever where the cantilever becomes dynamically rigid. By operating UFM at different set force values, it is possible to directly measure the absolute values of the tip-surface contact stiffness. From this an evaluation of surface elastic properties can be carried out assuming a suitable solid-solid contact model. In this paper we present curves of stiffness as a function of the normal load in the range of 0-300 nN. The dependence of stiffness on the relative humidity has also been investigated. Materials with different elastic constants (such as sapphire lithium fluoride, and silicon) have been successfully differentiated. Continuum mechanics models cannot however explain the dependence of stiffness on the normal force and on the relative humidity. In this high-frequency regime, it is likely that viscous forces might play an important role modifying the tip-surface interaction. Plastic deformation might also occur due to the high strain rates applied when ultrasonically vibrating the sample. Another possible cause of these discrepancies might be the presence of water in between the two bodies in contact organizing in a solidlike way and partially sustaining the load.

Canonical Descriptions of High Intensity Laser-Plasma Interaction

NASA Astrophysics Data System (ADS)

Le Cornu, B. J.

The problem of laser-plasma interaction has been studied extensively in the context of inertial confinement fusion (ICF). These studies have focussed on effects like the nonlinear force, self-focusing, Rayleigh- Taylor instabilities, stimulated Brillouin scattering and stimulated Raman scattering observed in ICF schemes. However, there remains a large discrepancy between theory and experiment in the context of nuclear fusion schemes. Several authors have attempted to gain greater understanding of the physics involved by the application of standard or 'canonical' methods used in Lagrangian and Hamiltonian mechanics to the problem of plasma physics. This thesis presents a new canonical description of laser-plasma interaction based on the Podolsky Lagrangian. Finite self-energy of charged particles, incroporation of high-frequency effects and an ability to quantise are the main advantages of this new model. The nature of the Podolsky constant is also analysed in the context of plasma physics, specifically in terms of the plasma dispersion relation. A new gauge invariant expression of the energy-momentum tensor for any gauge invariant Lagrangian dependent on second order derivatives is derived for the first time. Finally, the transient and nontransient expressions of the nonlinear ponderomotive force in laser-plasma interaction are discussed and shown to be closely approximated by a canonical derivation of the electromagnetic Lagrangian, a fact that seems to have been missed in the literature.

Molecular Insights into the Potential Toxicological Interaction of 2-Mercaptothiazoline with the Antioxidant Enzyme—Catalase

PubMed Central

Huang, Zhenxing; Huang, Ming; Mi, Chenyu; Wang, Tao; Chen, Dong; Teng, Yue

2016-01-01

2-mercaptothiazoline (2-MT) is widely used in many industrial fields, but its residue is potentially harmful to the environment. In this study, to evaluate the biological toxicity of 2-MT at protein level, the interaction between 2-MT and the pivotal antioxidant enzyme—catalase (CAT) was investigated using multiple spectroscopic techniques and molecular modeling. The results indicated that the CAT fluorescence quenching caused by 2-MT should be dominated by a static quenching mechanism through formation of a 2-MT/CAT complex. Furthermore, the identifications of the binding constant, binding forces, and the number of binding sites demonstrated that 2-MT could spontaneously interact with CAT at one binding site mainly via Van der Waals’ forces and hydrogen bonding. Based on the molecular docking simulation and conformation dynamic characterization, it was found that 2-MT could bind into the junctional region of CAT subdomains and that the binding site was close to enzyme active sites, which induced secondary structural and micro-environmental changes in CAT. The experiments on 2-MT toxicity verified that 2-MT significantly inhibited CAT activity via its molecular interaction, where 2-MT concentration and exposure time both affected the inhibitory action. Therefore, the present investigation provides useful information for understanding the toxicological mechanism of 2-MT at the molecular level. PMID:27537873

Determination of thermodynamics and kinetics of RNA reactions by force

PubMed Central

Tinoco, Ignacio; Li, Pan T. X.; Bustamante, Carlos

2008-01-01

Single-molecule methods have made it possible to apply force to an individual RNA molecule. Two beads are attached to the RNA; one is on a micropipette, the other is in a laser trap. The force on the RNA and the distance between the beads are measured. Force can change the equilibrium and the rate of any reaction in which the product has a different extension from the reactant. This review describes use of laser tweezers to measure thermodynamics and kinetics of unfolding/refolding RNA. For a reversible reaction the work directly provides the free energy; for irreversible reactions the free energy is obtained from the distribution of work values. The rate constants for the folding and unfolding reactions can be measured by several methods. The effect of pulling rate on the distribution of force-unfolding values leads to rate constants for unfolding. Hopping of the RNA between folded and unfolded states at constant force provides both unfolding and folding rates. Force-jumps and force-drops, similar to the temperature jump method, provide direct measurement of reaction rates over a wide range of forces. The advantages of applying force and using single-molecule methods are discussed. These methods, for example, allow reactions to be studied in non-denaturing solvents at physiological temperatures; they also simplify analysis of kinetic mechanisms because only one intermediate at a time is present. Unfolding of RNA in biological cells by helicases, or ribosomes, has similarities to unfolding by force. PMID:17040613

Internal Forced Convection to Low Prandtl Number Gas Mixtures.

DTIC Science & Technology

1984-07-15

heating; v iV 0" ..- . --- NCX~ENCLATURE (continued) Greek Symbols -/K Force constant in Lennard - Jones potential ; y Ratio of specific heats, c p/cV...Absolute viscosity; V Kinematic viscosity; P Density; C Force constant in Lennard - Jones potential ; Nondimensional Parameters 2 f Friction factor, g P DAp...Reynolds and Perkins, 1968] id= c = (T - Tref)and (9) C VyRT= v(5/3)RT The Lennard - Jones (6-12) potential can be employed in the Chapman- Enskog kinetic

Combined spectroscopies and molecular docking approach to characterizing the binding interaction of enalapril with bovine serum albumin.

PubMed

Pan, Dong-Qi; Jiang, Min; Liu, Ting-Ting; Wang, Qi; Shi, Jie-Hua

2017-06-01

The binding interaction between bovine serum albumin (BSA) and enalapril (ENPL) at the imitated physiological conditions (pH = 7.4) was investigated using UV-vis absorption spectroscopy (UV-vis), fluorescence emission spectroscopy (FES), synchronous fluorescence spectroscopy (SFS), Fourier transform infrared spectroscopy (FT-IR), circular dichroism (CD) and molecular docking methods. It can be deduced from the experimental results from the steady-state fluorescence spectroscopic titration that the intrinsic BSA fluorescence quenching mechanism induced by ENPL is static quenching, based on the decrease in the BSA quenching constants in the presence of ENPL with increase in temperature and BSA quenching rates >10 10  L mol -1  sec -1 . This result indicates that the ENPL-BSA complex is formed through an intermolecular interaction of ENPL with BSA. The main bonding forces for interaction of BSA and ENPL are van der Waal's forces and hydrogen bonding interaction based on negative values of Gibbs free energy change (ΔG 0 ), enthalpic change (ΔH 0 ) and entropic change (ΔS 0 ). The binding of ENPL with BSA is an enthalpy-driven process due to |ΔH°| > |TΔS°| in the binding process. The results of competitive binding experiments and molecular docking confirm that ENPL binds in BSA sub-domain IIA (site I) and results in a slight change in BSA conformation, but BSA still retains its α-helical secondary structure. Copyright © 2016 John Wiley & Sons, Ltd.

Phantom energy mediates a long-range repulsive force.

PubMed

Amendola, Luca

2004-10-29

Scalar field models with nonstandard kinetic terms have been proposed in the context of k inflation, of Born-Infeld Lagrangians, of phantom energy and, more in general, of low-energy string theory. In general, scalar fields are expected to couple to matter inducing a new interaction. In this Letter I derive the cosmological perturbation equations and the Yukawa correction to gravity for such general models. I find three interesting results: first, when the field behaves as phantom energy (equation of state less than -1), then the coupling strength is negative, inducing a long-range repulsive force; second, the dark-energy field might cluster on astrophysical scales; third, applying the formalism to a Brans-Dicke theory with a general kinetic term it is shown that its Newtonian effects depend on a single parameter that generalizes the Brans-Dicke constant.

Characterization of the interaction between diferric transferrin and transferrin receptor 2 by functional assays and atomic force microscopy*

PubMed Central

Ikuta, Katsuya; Yersin, Alexandre; Ikai, Atsushi; Aisen, Philip; Kohgo, Yutaka

2010-01-01

Transferrin receptor (TfR2), a homologue of classical transferrin receptor 1 (TfR1), is found in two isoforms, α and β. Like TfR1, TfR2α is a type II membrane protein, but the β form lacks transmembrane portions and therefore is likely to be an intracellular protein. To investigate the functional properties of TfR2α we expressed the protein with FLAG-tagging in transferrin receptor-deficient Chinese hamster ovary cells. The association constant for binding of diferric transferrin (Tf) to TfR2α is 5.6 × 106 M−1, which is about 50 times lower than that of TfR1, with correspondingly reduced rates of iron uptake. Evidence for Tf internalization and recycling via TfR2α without degradation, as in the TfR1 pathway, was also found. The interaction of TfR2α with Tf was further investigated using atomic force microscopy (AFM), a powerful tool for investigation of the interaction between ligand and receptor at the single molecule level on the living cell surface. Dynamic force microscopy reveals a difference in the interactions of Tf with TfR2α and TfR1, with Tf-TfR1 unbinding characterized by 2 energy barriers, while only one is present for Tf-TfR2. We speculate that this difference may reflect Tf binding to TfR2α by a single lobe, whereas two lobes of Tf participate in binding to TfR1. The difference in the binding properties of Tf to TfR1 and TfR2α may help account for the different physiological roles of the two receptors. PMID:20096706

Budding Yeast Kinetochore Proteins, Chl4 and Ctf19, Are Required to Maintain SPB-Centromere Proximity during G1 and Late Anaphase

PubMed Central

Sau, Soumitra; Sutradhar, Sabyasachi; Paul, Raja; Sinha, Pratima

2014-01-01

In the budding yeast, centromeres stay clustered near the spindle pole bodies (SPBs) through most of the cell cycle. This SPB-centromere proximity requires microtubules and functional kinetochores, which are protein complexes formed on the centromeres and capable of binding microtubules. The clustering is suggested by earlier studies to depend also on protein-protein interactions between SPB and kinetochore components. Previously it has been shown that the absence of non-essential kinetochore proteins of the Ctf19 complex weakens kinetochore-microtubule interaction, but whether this compromised interaction affects centromere/kinetochore positioning inside the nucleus is unknown. We found that in G1 and in late anaphase, SPB-centromere proximity was disturbed in mutant cells lacking Ctf19 complex members,Chl4p and/or Ctf19p, whose centromeres lay further away from their SPBs than those of the wild-type cells. We unequivocally show that the SPB-centromere proximity and distances are not dependent on physical interactions between SPB and kinetochore components, but involve microtubule-dependent forces only. Further insight on the positional difference between wild-type and mutant kinetochores was gained by generating computational models governed by (1) independently regulated, but constant kinetochore microtubule (kMT) dynamics, (2) poleward tension on kinetochore and the antagonistic polar ejection force and (3) length and force dependent kMT dynamics. Numerical data obtained from the third model concurs with experimental results and suggests that the absence of Chl4p and/or Ctf19p increases the penetration depth of a growing kMT inside the kinetochore and increases the rescue frequency of a depolymerizing kMT. Both the processes result in increased distance between SPB and centromere. PMID:25003500

A comprehensive model of the railway wheelset-track interaction in curves

NASA Astrophysics Data System (ADS)

Martínez-Casas, José; Di Gialleonardo, Egidio; Bruni, Stefano; Baeza, Luis

2014-09-01

Train-track interaction has been extensively studied in the last 40 years at least, leading to modelling approaches that can deal satisfactorily with many dynamic problems arising at the wheel/rail interface. However, the available models are usually not considering specifically the running dynamics of the vehicle in a curve, whereas a number of train-track interaction phenomena are specific to curve negotiation. The aim of this paper is to define a model for a flexible wheelset running on a flexible curved track. The main novelty of this work is to combine a trajectory coordinate set with Eulerian modal coordinates; the former permits to consider curved tracks, and the latter models the small relative displacements between the trajectory frame and the solid. In order to reduce the computational complexity of the problem, one single flexible wheelset is considered instead of one complete bogie, and suitable forces are prescribed at the primary suspension seats so that the mean values of the creepages and contact forces are consistent with the low frequency curving dynamics of the complete vehicle. The wheelset model is coupled to a cyclic track model having constant curvature by means of a wheel/rail contact model which accounts for the actual geometry of the contacting profiles and for the nonlinear relationship between creepages and creep forces. The proposed model can be used to analyse a variety of dynamic problems for railway vehicles, including rail corrugation and wheel polygonalisation, squeal noise, numerical estimation of the wheelset service loads. In this paper, simulation results are presented for some selected running conditions to exemplify the application of the model to the study of realistic train-track interaction cases and to point out the importance of curve negotiation effects specifically addressed in the work.

A two force-constant model for complexes B⋯M-X (B is a Lewis base and MX is any diatomic molecule): Intermolecular stretching force constants from centrifugal distortion constants D(J) or Δ(J).

PubMed

Bittner, Dror M; Walker, Nicholas R; Legon, Anthony C

2016-02-21

A two force-constant model is proposed for complexes of the type B⋯MX, in which B is a simple Lewis base of at least C2v symmetry and MX is any diatomic molecule lying along a Cn axis (n ≥ 2) of B. The model assumes a rigid subunit B and that force constants beyond quadratic are negligible. It leads to expressions that allow, in principle, the determination of three quadratic force constants F11, F12, and F22 associated with the r(B⋯M) = r2 and r(M-X) = r1 internal coordinates from the equilibrium centrifugal distortion constants DJ (e) or ΔJ (e), the equilibrium principal axis coordinates a1 and a2, and equilibrium principal moments of inertia. The model can be applied generally to complexes containing different types of intermolecular bond. For example, the intermolecular bond of B⋯MX can be a hydrogen bond if MX is a hydrogen halide, a halogen-bond if MX is a dihalogen molecule, or a stronger, coinage-metal bond if MX is a coinage metal halide. The equations were tested for BrCN, for which accurate equilibrium spectroscopic constants and a complete force field are available. In practice, equilibrium values of DJ (e) or ΔJ (e) for B⋯MX are not available and zero-point quantities must be used instead. The effect of doing so has been tested for BrCN. The zero-point centrifugal distortion constants DJ (0) or ΔJ (0) for all B⋯MX investigated so far are of insufficient accuracy to allow F11 and F22 to be determined simultaneously, even under the assumption F12 = 0 which is shown to be reasonable for BrCN. The calculation of F22 at a series of fixed values of F11 reveals, however, that in cases for which F11 is sufficiently larger than F22, a good approximation to F22 is obtained. Plots of F22 versus F11 have been provided for Kr⋯CuCl, Xe⋯CuCl, OC⋯CuCl, and C2H2⋯AgCl as examples. Even in cases where F22 ∼ F11 (e.g., OC⋯CuCl), such plots will yield either F22 or F11 if the other becomes available.

A two force-constant model for complexes B⋯M-X (B is a Lewis base and MX is any diatomic molecule): Intermolecular stretching force constants from centrifugal distortion constants DJ or ΔJ

NASA Astrophysics Data System (ADS)

Bittner, Dror M.; Walker, Nicholas R.; Legon, Anthony C.

2016-02-01

A two force-constant model is proposed for complexes of the type B⋯MX, in which B is a simple Lewis base of at least C2v symmetry and MX is any diatomic molecule lying along a Cn axis (n ≥ 2) of B. The model assumes a rigid subunit B and that force constants beyond quadratic are negligible. It leads to expressions that allow, in principle, the determination of three quadratic force constants F11, F12, and F22 associated with the r(B⋯M) = r2 and r(M-X) = r1 internal coordinates from the equilibrium centrifugal distortion constants DJ e or ΔJ e , the equilibrium principal axis coordinates a1 and a2, and equilibrium principal moments of inertia. The model can be applied generally to complexes containing different types of intermolecular bond. For example, the intermolecular bond of B⋯MX can be a hydrogen bond if MX is a hydrogen halide, a halogen-bond if MX is a dihalogen molecule, or a stronger, coinage-metal bond if MX is a coinage metal halide. The equations were tested for BrCN, for which accurate equilibrium spectroscopic constants and a complete force field are available. In practice, equilibrium values of DJ e or ΔJ e for B⋯MX are not available and zero-point quantities must be used instead. The effect of doing so has been tested for BrCN. The zero-point centrifugal distortion constants DJ 0 or ΔJ 0 for all B⋯MX investigated so far are of insufficient accuracy to allow F11 and F22 to be determined simultaneously, even under the assumption F12 = 0 which is shown to be reasonable for BrCN. The calculation of F22 at a series of fixed values of F11 reveals, however, that in cases for which F11 is sufficiently larger than F22, a good approximation to F22 is obtained. Plots of F22 versus F11 have been provided for Kr⋯CuCl, Xe⋯CuCl, OC⋯CuCl, and C2H2⋯AgCl as examples. Even in cases where F22 ˜ F11 (e.g., OC⋯CuCl), such plots will yield either F22 or F11 if the other becomes available.

Additional in-series compliance reduces muscle force summation and alters the time course of force relaxation during fixed-end contractions.

PubMed

Mayfield, Dean L; Launikonis, Bradley S; Cresswell, Andrew G; Lichtwark, Glen A

2016-11-15

There are high mechanical demands placed on skeletal muscles in movements requiring rapid acceleration of the body or its limbs. Tendons are responsible for transmitting muscle forces, but, because of their elasticity, can manipulate the mechanics of the internal contractile apparatus. Shortening of the contractile apparatus against the stretch of tendon affects force generation according to known mechanical properties; however, the extent to which differences in tendon compliance alter force development in response to a burst of electrical impulses is unclear. To establish the influence of series compliance on force summation, we studied electrically evoked doublet contractions in the cane toad peroneus muscle in the presence and absence of a compliant artificial tendon. Additional series compliance reduced tetanic force by two-thirds, a finding predicted based on the force-length property of skeletal muscle. Doublet force and force-time integral expressed relative to the twitch were also reduced by additional series compliance. Active shortening over a larger range of the ascending limb of the force-length curve and at a higher velocity, leading to a progressive reduction in force-generating potential, could be responsible. Muscle-tendon interaction may also explain the accelerated time course of force relaxation in the presence of additional compliance. Our findings suggest that a compliant tendon limits force summation under constant-length conditions. However, high series compliance can be mechanically advantageous when a muscle-tendon unit is actively stretched, permitting muscle fibres to generate force almost isometrically, as shown during stretch-shorten cycles in locomotor activities. Restricting active shortening would likely favour rapid force development. © 2016. Published by The Company of Biologists Ltd.

Refinement of elastic, poroelastic, and osmotic tissue properties of intervertebral disks to analyze behavior in compression.

PubMed

Stokes, Ian A F; Laible, Jeffrey P; Gardner-Morse, Mack G; Costi, John J; Iatridis, James C

2011-01-01

Intervertebral disks support compressive forces because of their elastic stiffness as well as the fluid pressures resulting from poroelasticity and the osmotic (swelling) effects. Analytical methods can quantify the relative contributions, but only if correct material properties are used. To identify appropriate tissue properties, an experimental study and finite element analytical simulation of poroelastic and osmotic behavior of intervertebral disks were combined to refine published values of disk and endplate properties to optimize model fit to experimental data. Experimentally, nine human intervertebral disks with adjacent hemi-vertebrae were immersed sequentially in saline baths having concentrations of 0.015, 0.15, and 1.5 M and the loss of compressive force at constant height (force relaxation) was recorded over several hours after equilibration to a 300-N compressive force. Amplitude and time constant terms in exponential force-time curve-fits for experimental and finite element analytical simulations were compared. These experiments and finite element analyses provided data dependent on poroelastic and osmotic properties of the disk tissues. The sensitivities of the model to alterations in tissue material properties were used to obtain refined values of five key material parameters. The relaxation of the force in the three bath concentrations was exponential in form, expressed as mean compressive force loss of 48.7, 55.0, and 140 N, respectively, with time constants of 1.73, 2.78, and 3.40 h. This behavior was analytically well represented by a model having poroelastic and osmotic tissue properties with published tissue properties adjusted by multiplying factors between 0.55 and 2.6. Force relaxation and time constants from the analytical simulations were most sensitive to values of fixed charge density and endplate porosity.

Thrust Force Analysis of Tripod Constant Velocity Joint Using Multibody Model

NASA Astrophysics Data System (ADS)

Sugiura, Hideki; Matsunaga, Tsugiharu; Mizutani, Yoshiteru; Ando, Yosei; Kashiwagi, Isashi

A tripod constant velocity joint is used in the driveshaft of front wheel drive vehicles. Thrust force generated by this joint causes lateral vibration in these vehicles. To analyze the thrust force, a detailed model is constructed based on a multibody dynamics approach. This model includes all principal parts of the joint defined as rigid bodies and all force elements of contact and friction acting among these parts. This model utilizes a new contact modeling method of needle roller bearings for more precise and faster computation. By comparing computational and experimental results, the appropriateness of this model is verified and the principal factors inducing the second and third rotating order components of the thrust force are clarified. This paper also describes the influence of skewed needle rollers on the thrust force and evaluates the contribution of friction forces at each contact region to the thrust force.

Some considerations on measuring the Newtonian gravitational constant G in an orbiting laboratory

NASA Technical Reports Server (NTRS)

Baker, Stephen D.

1986-01-01

A common suggestion for measuring the Newtonian gravitational constant G in a near-earth orbiting laboratory is simply to put two balls in orbit around each other and observe the resulting motion, thereby determining G. However, the radial variation with distance of the gravitational field of the earth is so large that tidal forces on the balls in near-earth orbit can be several times greater than the gravitational attraction between the two masses, leading some writers to assume that two objects will not stably orbit about each other and that this method of measuring G in low-earth is impossible, or at least impractical. Certain orbits were identified which are stable (at least over many periods of the spacecraft about the earth). In this case, the objects experience their gravitational interaction for a long time, and it becomes reasonable to consider such orbits as candidates for measurements of G.

A Thermodynamic Description of the Adsorption of Simple Water-Soluble Peptoids to Silica.

PubMed

Calkins, Anna L; Yin, Jennifer; Rangel, Jacenda L; Landry, Madeleine R; Fuller, Amelia A; Stokes, Grace Y

2016-11-08

The first report of a water-soluble peptoid adsorbed to silica monitored by second harmonic generation (SHG) at the liquid/solid interface is presented here. The molecular insights gained from these studies will inform the design and preparation of novel peptoid coatings. Simple 6- and 15-residue peptoids were dissolved in phosphate buffered saline and adsorbed to bare silica surfaces. Equilibrium binding constants and relative surface concentrations of adsorbed peptoids were determined from fits to the Langmuir model. Complementary fluorescence spectroscopy studies were used to quantify the maximum surface excess. Binding constants, determined here by SHG, were comparable to those previously reported for cationic proteins and small molecules. Enthalpies and free energies of adsorption were determined to elucidate thermodynamic driving forces. Circular dichroism spectra confirm that minimal conformational changes occur when peptoids are adsorbed to silica while pH studies indicate that electrostatic interactions impact adsorption.

Relativistic Quark Model Based Description of Low Energy NN Scattering

NASA Astrophysics Data System (ADS)

Antalik, R.; Lyubovitskij, V. E.

A model describing the NN scattering phase shifts is developed. Two nucleon interactions induced by meson exchange forces are constructed starting from π, η, η‧ pseudoscalar-, the ρ, ϕ, ω vector-, and the ɛ(600), a0, f0(1400) scalar — meson-nucleon coupling constants, which we obtained within a relativistic quantum field theory based quark model. Working within the Blankenbecler-Sugar-Logunov-Tavkhelidze quasipotential dynamics, we describe the NN phase shifts in a relativistically invariant way. In this procedure we use phenomenological form factor cutoff masses and effective ɛ and ω meson-nucleon coupling constants, only. Resulting NN phase shifts are in a good agreement with both, the empirical data, and the entirely phenomenological Bonn OBEP model fit. While the quality of our description, evaluated as a ratio of our results to the Bonn OBEP model χ2 ones is about 1.2, other existing (semi)microscopic results gave qualitative results only.

Predicting the influence of long-range molecular interactions on macroscopic-scale diffusion by homogenization of the Smoluchowski equation

NASA Astrophysics Data System (ADS)

Kekenes-Huskey, P. M.; Gillette, A. K.; McCammon, J. A.

2014-05-01

The macroscopic diffusion constant for a charged diffuser is in part dependent on (1) the volume excluded by solute "obstacles" and (2) long-range interactions between those obstacles and the diffuser. Increasing excluded volume reduces transport of the diffuser, while long-range interactions can either increase or decrease diffusivity, depending on the nature of the potential. We previously demonstrated [P. M. Kekenes-Huskey et al., Biophys. J. 105, 2130 (2013)] using homogenization theory that the configuration of molecular-scale obstacles can both hinder diffusion and induce diffusional anisotropy for small ions. As the density of molecular obstacles increases, van der Waals (vdW) and electrostatic interactions between obstacle and a diffuser become significant and can strongly influence the latter's diffusivity, which was neglected in our original model. Here, we extend this methodology to include a fixed (time-independent) potential of mean force, through homogenization of the Smoluchowski equation. We consider the diffusion of ions in crowded, hydrophilic environments at physiological ionic strengths and find that electrostatic and vdW interactions can enhance or depress effective diffusion rates for attractive or repulsive forces, respectively. Additionally, we show that the observed diffusion rate may be reduced independent of non-specific electrostatic and vdW interactions by treating obstacles that exhibit specific binding interactions as "buffers" that absorb free diffusers. Finally, we demonstrate that effective diffusion rates are sensitive to distribution of surface charge on a globular protein, Troponin C, suggesting that the use of molecular structures with atomistic-scale resolution can account for electrostatic influences on substrate transport. This approach offers new insight into the influence of molecular-scale, long-range interactions on transport of charged species, particularly for diffusion-influenced signaling events occurring in crowded cellular environments.

Study on the interaction of the toxic food additive carmoisine with serum albumins: a microcalorimetric investigation.

PubMed

Basu, Anirban; Kumar, Gopinatha Suresh

2014-05-30

The interaction of the synthetic azo dye and food colorant carmoisine with human and bovine serum albumins was studied by microcalorimetric techniques. A complete thermodynamic profile of the interaction was obtained from isothermal titration calorimetry studies. The equilibrium constant of the complexation process was of the order of 10(6)M(-1) and the binding stoichiometry was found to be 1:1 with both the serum albumins. The binding was driven by negative standard molar enthalpy and positive standard molar entropy contributions. The binding affinity was lower at higher salt concentrations in both cases but the same was dominated by mostly non-electrostatic forces at all salt concentrations. The polyelectrolytic forces contributed only 5-8% of the total standard molar Gibbs energy change. The standard molar enthalpy change enhanced whereas the standard molar entropic contribution decreased with rise in temperature but they compensated each other to keep the standard molar Gibbs energy change almost invariant. The negative standard molar heat capacity values suggested the involvement of a significant hydrophobic contribution in the complexation process. Besides, enthalpy-entropy compensation phenomenon was also observed in both the systems. The thermal stability of the serum proteins was found to be remarkably enhanced on binding to carmoisine. Copyright © 2014 Elsevier B.V. All rights reserved.

Pair-correlations in swimmer suspensions

NASA Astrophysics Data System (ADS)

Nambiar, Sankalp; Subramanian, Ganesh

2017-11-01

Suspensions of rear-actuated swimming microorganisms, such as E.coli, exhibit several interesting phenomena including spontaneous pattern formation above a critical concentration, novel rheological properties, shear-induced concentration banding etc. Explanations based on mean-field theory are only qualitative, since interactions between swimmers are important for typical experimental concentrations. We analytically characterize the hydrodynamic pair-interactions in a quiescent suspension of slender straight swimmers. The pair-correlation, calculated at leading order by integrating the swimmer velocity disturbances along straight trajectories, decays as 1/r2 for r >> L (L being the swimmer size). This allows us to characterize both polar and nematic correlations in an interacting swimmer suspension. In the absence of correlations, the velocity covariance asymptotes from a constant for r << L to a far-field decay of O(1/r2) for r >> L, the latter being characteristic of a suspension of non-interacting point force-dipoles. On including correlations, the slow decay of the pair-orientation correlation leads to an additional contribution to the velocity covariance that diverges logarithmically with system size.

Ground reaction force comparison of controlled resistance methods to isoinertial loading of the squat exercise - biomed 2010.

PubMed

Paulus, David C; Reynolds, Michael C; Schilling, Brian K

2010-01-01

The ground reaction force during the concentric (raising) portion of the squat exercise was compared to that of isoinertial loading (free weights) for three pneumatically controlled resistance methods: constant resistance, cam force profile, and proportional force control based on velocity. Constant force control showed lower ground reaction forces than isoinertial loading throughout the range of motion (ROM). The cam force profile exhibited slightly greater ground reaction forces than isoinertial loading at 10 and 40% ROM with fifty-percent greater loading at 70% ROM. The proportional force control consistently elicited greater ground reaction force than isoinertial loading, which progressively ranged from twenty to forty percent increase over isoinertial loading except for being approximately equal at 85% ROM. Based on these preliminary results, the proportional control shows the most promise for providing loading that is comparable in magnitude to isoinertial loading. This technology could optimize resistance exercise for sport-specific training or as a countermeasure to atrophy during spaceflight.

Electrokinetic mechanism of wettability alternation at oil-water-rock interface

NASA Astrophysics Data System (ADS)

Tian, Huanhuan; Wang, Moran

2017-12-01

Design of ions for injection water may change the wettability of oil-brine-rock (OBR) system, which has very important applications in enhanced oil recovery. Though ion-tuned wettability has been verified by various experiments, the mechanism is still not clear. In this review paper, we first present a comprehensive summarization of possible wettability alteration mechanisms, including fines migration or dissolution, multicomponent ion-exchange (MIE), electrical double layer (EDL) interaction between rock and oil, and repulsive hydration force. To clarify the key mechanism, we introduce a complete frame of theories to calculate attribution of EDL repulsion to wettability alteration by assuming constant binding forces (no MIE) and rigid smooth surface (no fines migration or dissolution). The frame consists of three parts: the classical Gouy-Chapman model coupled with interface charging mechanisms to describe EDL in oil-brine-rock systems, three methods with different boundary assumptions to evaluate EDL interaction energy, and the modified Young-Dupré equation to link EDL interaction energy with contact angle. The quantitative analysis for two typical oil-brine-rock systems provides two physical maps that show how the EDL interaction influences contact angle at different ionic composition. The result indicates that the contribution of EDL interaction to ion-tuned wettability for the studied system is not quite significant. The classical and advanced experimental work using microfabrication is reviewed briefly on the contribution of EDL repulsion to wettability alteration and compared with the theoretical results. It is indicated that the roughness of real rock surface may enhance EDL interaction. Finally we discuss some pending questions, perspectives and promising applications based on the mechanism.

Interaction and energy transfer studies between bovine serum albumin and CdTe quantum dots conjugates: CdTe QDs as energy acceptor probes.

PubMed

Kotresh, M G; Inamdar, L S; Shivkumar, M A; Adarsh, K S; Jagatap, B N; Mulimani, B G; Advirao, G M; Inamdar, S R

2017-06-01

In this paper, a systematic investigation of the interaction of bovine serum albumin (BSA) with water-soluble CdTe quantum dots (QDs) of two different sizes capped with carboxylic thiols is presented based on steady-state and time-resolved fluorescence measurements. Efficient Förster resonance energy transfer (FRET) was observed to occur from BSA donor to CdTe acceptor as noted from reduction in the fluorescence of BSA and enhanced fluorescence from CdTe QDs. FRET parameters such as Förster distance, spectral overlap integral, FRET rate constant and efficiency were determined. The quenching of BSA fluorescence in aqueous solution observed in the presence of CdTe QDs infers that fluorescence resonance energy transfer is primarily responsible for the quenching phenomenon. Bimolecular quenching constant (k q ) determined at different temperatures and the time-resolved fluorescence data provide additional evidence for this. The binding stoichiometry and various thermodynamic parameters are evaluated by using the van 't Hoff equation. The analysis of the results suggests that the interaction between BSA and CdTe QDs is entropy driven and hydrophobic forces play a key role in the interaction. Binding of QDs significantly shortened the fluorescence lifetime of BSA which is one of the hallmarks of FRET. The effect of size of the QDs on the FRET parameters are discussed in the light of FRET parameters obtained. Copyright © 2016 John Wiley & Sons, Ltd.

Thermodynamic analysis of the interaction of factor VIII with von Willebrand factor.

PubMed

Dimitrov, Jordan D; Christophe, Olivier D; Kang, Jonghoon; Repessé, Yohann; Delignat, Sandrine; Kaveri, Srinivas V; Lacroix-Desmazes, Sébastien

2012-05-22

Factor VIII (FVIII) is a glycoprotein that plays an important role in the intrinsic pathway of coagulation. In circulation, FVIII is protected upon binding to von Willebrand factor (VWF), a chaperone molecule that regulates its half-life, distribution, and activity. Despite the biological significance of this interaction, its molecular mechanisms are not fully characterized. We determined the equilibrium and activation thermodynamics of the interaction between FVIII and VWF. The equilibrium affinity determined by surface plasmon resonance was temperature-dependent with a value of 0.8 nM at 35 °C. The FVIII-VWF interaction was characterized by very fast association (8.56 × 10(6) M(-1) s(-1)) and fast dissociation (6.89 × 10(-3) s(-1)) rates. Both the equilibrium association and association rate constants, but not the dissociation rate constant, were dependent on temperature. Binding of FVIII to VWF was characterized by favorable changes in the equilibrium and activation entropy (TΔS° = 89.4 kJ/mol, and -TΔS(++) = -8.9 kJ/mol) and unfavorable changes in the equilibrium and activation enthalpy (ΔH° = 39.1 kJ/mol, and ΔH(++) = 44.1 kJ/mol), yielding a negative change in the equilibrium Gibbs energy. Binding of FVIII to VWF in solid-phase assays demonstrated a high sensitivity to acidic pH and a sensitivity to ionic strength. Our data indicate that the interaction between FVIII and VWF is mediated mainly by electrostatic forces, and that it is not accompanied by entropic constraints, suggesting the absence of conformational adaptation but the presence of rigid "pre-optimized" binding surfaces.

The interactive scaling hypothesis and dynamic textures in nematics

NASA Astrophysics Data System (ADS)

Rozhkov, S.

2002-03-01

A new approach to the description of the dynamic textures (DT) in the systems with continuous symmetry is proposed. Such textures take place in various dissipative motions of liquid crystals with participation of different extended objects: topological defects in the order parameter field and suspended particles. The main idea of the approach is to transfer the law of interaction between the extended objects (hedgehogs, disclinations, boojums, colloidal particles, etc.) to the host system by redefining its spatiotemporal scales. I call this procedure the interactive scaling (IS). In a number of experiments with nematics^1-3 a pair of objects behaves itself as two point particles interacting by means of the attractive force F_a=CK(a/r)^m-1, where r is the separation between particle centers, K is the Frank elastic constant, C is a constant, and m>= 1. The dynamics of the objects is purely dissipative with the Stokes-type drag due to the reorientation of the order parameter (director) field in some vicinities of the objects. For the pair's dissipative dynamics in nematics we find the velocity v of reducing the interparticle distance r: v(r)=v_c(a/r)^m-1, with v_c=2CK/lη, where η is the orientational viscosity and l is the drag length. The parameters C, a and l can be estimated theoretically and defined experimentally. The IS hypothesis postulates the time dependence of the director field in the form n (r,; t)= n(x+ɛ v(2|x|)t/2,;y,;z) to yield the DT equation for n(r): (2νɛ^m/ax^m-1)partial_xn=nabla^2 n+(nablan)^2n, where ν=Ca/l is the IS ratio, ɛ=sign(x) and v(2|x|) coincides with the velocity of approaching the pair's particles in the x direction. This equation corresponds to the "one-constant approximation" and the absence of fluid flow. For m=2 (the "Coulombic" force) in the planar case: n=[\\cosΦ,sinΦ,0], we find the disclination solution of the DT equation: Φ=(k/2)C_νint_0^φ\\cos^2νφdφ, where k is an integer, φ is the polar angle and C_ν=surdπΓ(ν+1)/Γ(ν+1/2). ν=0 gives Frank's disclinations. 1. O.D.Lavrentovich and S.S.Rozhkov, JETP Lett. 47, 254 (1988). 2. A.Pargellis, N.Turok and B.Yurke, Phys.Rev.Lett. 67, 1570 (1991). 3. P.Poulin, V.Cabuil and D.A.Weiz, Phys.Rev.Lett. 79, 4862 (1997).

Signatures of van der Waals binding: A coupling-constant scaling analysis

NASA Astrophysics Data System (ADS)

Jiao, Yang; Schröder, Elsebeth; Hyldgaard, Per

2018-02-01

The van der Waals (vdW) density functional (vdW-DF) method [Rep. Prog. Phys. 78, 066501 (2015), 10.1088/0034-4885/78/6/066501] describes dispersion or vdW binding by tracking the effects of an electrodynamic coupling among pairs of electrons and their associated exchange-correlation holes. This is done in a nonlocal-correlation energy term Ecnl, which permits density functional theory calculation in the Kohn-Sham scheme. However, to map the nature of vdW forces in a fully interacting materials system, it is necessary to also account for associated kinetic-correlation energy effects. Here, we present a coupling-constant scaling analysis, which permits us to compute the kinetic-correlation energy Tcnl that is specific to the vdW-DF account of nonlocal correlations. We thus provide a more complete spatially resolved analysis of the electrodynamical-coupling nature of nonlocal-correlation binding, including vdW attraction, in both covalently and noncovalently bonded systems. We find that kinetic-correlation energy effects play a significant role in the account of vdW or dispersion interactions among molecules. Furthermore, our mapping shows that the total nonlocal-correlation binding is concentrated to pockets in the sparse electron distribution located between the material fragments.

Primary propulsion/large space system interaction study

NASA Technical Reports Server (NTRS)

Coyner, J. V.; Dergance, R. H.; Robertson, R. I.; Wiggins, J. V.

1981-01-01

An interaction study was conducted between propulsion systems and large space structures to determine the effect of low thrust primary propulsion system characteristics on the mass, area, and orbit transfer characteristics of large space systems (LSS). The LSS which were considered would be deployed from the space shuttle orbiter bay in low Earth orbit, then transferred to geosynchronous equatorial orbit by their own propulsion systems. The types of structures studied were the expandable box truss, hoop and column, and wrap radial rib each with various surface mesh densities. The impact of the acceleration forces on system sizing was determined and the effects of single point, multipoint, and transient thrust applications were examined. Orbit transfer strategies were analyzed to determine the required velocity increment, burn time, trip time, and payload capability over a range of final acceleration levels. Variables considered were number of perigee burns, delivered specific impulse, and constant thrust and constant acceleration modes of propulsion. Propulsion stages were sized for four propellant combinations; oxygen/hydrogen, oxygen/methane, oxygen/kerosene, and nitrogen tetroxide/monomethylhydrazine, for pump fed and pressure fed engine systems. Two types of tankage configurations were evaluated, minimum length to maximize available payload volume and maximum performance to maximize available payload mass.

Spectroscopic study of the interaction of styrylcyanine dyes Sbo, Sil and their derivatives with bovine serum albumin.

PubMed

Kurtaliev, Eldar N

2011-07-01

The spectral-luminescent characteristics of newly synthesized styrylcyanine dyes on the base of dyes Sbo ((E)-2-(4-(dimethylamino)styryl)-3-methylbenzo[d]oxazol-3-ium iodide) and Sil ((E)-2-(4-(dimethylamino)styryl)-1,3,3-trimethyl-3H-indolium perchlorate) in aqueous solutions without and in the presence of bovine serum albumin (BSA) were studied. It was established that the absorption spectra of dyes Tol-6, Dbo-10 and Dil-10 with increasing amount of BSA appear new bands with λ(max)=505 nm, λ(max)=512 nm and λ(max)=566 nm, respectively, whose intensity increases in proportion to the amount of albumin. The intensity of the glow of the main band of fluorescence in the presence of BSA sharply increases. The binding constant (K) and the number of binding sites (N) of studied dyes with BSA were determined. The dependence of binding constants with BSA on the dipole moment of dye molecules was determined, which indicates that besides electrostatic forces of attraction between molecules styrylcyanine dyes with BSA, hydrophobic interactions are essential. © Springer Science+Business Media, LLC 2011

Thermophoretic transport of water nanodroplets confined in carbon nanotubes: The role of friction

NASA Astrophysics Data System (ADS)

Oyarzua, Elton; Walther, Jens H.; Zambrano, Harvey A.

2017-11-01

The development of efficient nanofluidic devices requires driving mechanisms that provide controlled transport of fluids through nanoconduits. Temperature gradients have been proposed as a mechanism to drive particles, fullerenes and nanodroplets inside carbon nanotubes (CNTs). In this work, molecular dynamics (MD) simulations are conducted to study thermophoresis of water nanodroplets inside CNTs. To gain insight into the interplay between the thermophoretic force acting on the droplet and the retarding liquid-solid friction, sets of constrained and unconstrained MD simulations are conducted. The results indicate that the thermophoretic motion of a nanodroplet displays two kinetic regimes: an initial regime characterized by a decreasing acceleration and afterwards a terminal regime with constant velocity. During the initial regime, the magnitude of the friction force increases linearly with the droplet velocity whereas the thermophoretic force has a constant magnitude defined by the magnitude of the thermal gradient and the droplet size. Subsequently, in the terminal regime, the droplet moves at constant velocity due to a dynamic balance between the thermophoretic force and the retarding friction force. We acknowledge partial support from CONICYT (Chile) under scholarship No. 21140427.

Functional dependence of resonant harmonics on nanomechanical parameters in dynamic mode atomic force microscopy.

PubMed

Gramazio, Federico; Lorenzoni, Matteo; Pérez-Murano, Francesc; Rull Trinidad, Enrique; Staufer, Urs; Fraxedas, Jordi

2017-01-01

We present a combined theoretical and experimental study of the dependence of resonant higher harmonics of rectangular cantilevers of an atomic force microscope (AFM) as a function of relevant parameters such as the cantilever force constant, tip radius and free oscillation amplitude as well as the stiffness of the sample's surface. The simulations reveal a universal functional dependence of the amplitude of the 6th harmonic (in resonance with the 2nd flexural mode) on these parameters, which can be expressed in terms of a gun-shaped function. This analytical expression can be regarded as a practical tool for extracting qualitative information from AFM measurements and it can be extended to any resonant harmonics. The experiments confirm the predicted dependence in the explored 3-45 N/m force constant range and 2-345 GPa sample's stiffness range. For force constants around 25 N/m, the amplitude of the 6th harmonic exhibits the largest sensitivity for ultrasharp tips (tip radius below 10 nm) and polymers (Young's modulus below 20 GPa).

Effect of workload setting on propulsion technique in handrim wheelchair propulsion.

PubMed

van Drongelen, Stefan; Arnet, Ursina; Veeger, Dirkjan H E J; van der Woude, Lucas H V

2013-03-01

To investigate the influence of workload setting (speed at constant power, method to impose power) on the propulsion technique (i.e. force and timing characteristics) in handrim wheelchair propulsion. Twelve able-bodied men participated in this study. External forces were measured during handrim wheelchair propulsion on a motor driven treadmill at different velocities and constant power output (to test the forced effect of speed) and at power outputs imposed by incline vs. pulley system (to test the effect of method to impose power). Outcome measures were the force and timing variables of the propulsion technique. FEF and timing variables showed significant differences between the speed conditions when propelling at the same power output (p < 0.01). Push time was reduced while push angle increased. The method to impose power only showed slight differences in the timing variables, however not in the force variables. Researchers and clinicians must be aware of testing and evaluation conditions that may differently affect propulsion technique parameters despite an overall constant power output. Copyright © 2012 IPEM. Published by Elsevier Ltd. All rights reserved.

Probing the mechanism of interaction of metoprolol succinate with human serum albumin by spectroscopic and molecular docking analysis.

PubMed

Pawar, Suma K; Jaldappagari, Seetharamappa

2017-09-01

In the present work, the mechanism of the interaction between a β1 receptor blocker, metoprolol succinate (MS) and human serum albumin (HSA) under physiological conditions was investigated by spectroscopic techniques, namely fluorescence, Fourier transform infra-red spectroscopy (FT-IR), fluorescence lifetime decay and circular dichroism (CD) as well as molecular docking and cyclic voltammetric methods. The fluorescence and lifetime decay results indicated that MS quenched the intrinsic intensity of HSA through a static quenching mechanism. The Stern-Volmer quenching constants and binding constants for the MS-HSA system at 293, 298 and 303 K were obtained from the Stern-Volmer plot. Thermodynamic parameters for the interaction of MS with HSA were evaluated; negative values of entropy change (ΔG°) indicated the spontaneity of the MS and HSA interaction. Thermodynamic parameters such as negative ΔH° and positive ΔS° values revealed that hydrogen bonding and hydrophobic forces played a major role in MS-HSA interaction and stabilized the complex. The binding site for MS in HSA was identified by competitive site probe experiments and molecular docking studies. These results indicated that MS was bound to HSA at Sudlow's site I. The efficiency of energy transfer and the distance between the donor (HSA) and acceptor (MS) was calculated based on the theory of Fosters' resonance energy transfer (FRET). Three-dimensional fluorescence spectra and CD results revealed that the binding of MS to HSA resulted in an obvious change in the conformation of HSA. Cyclic voltammograms of the MS-HSA system also confirmed the interaction between MS and HSA. Furthermore, the effects of metal ions on the binding of MS to HSA were also studied. Copyright © 2017 John Wiley & Sons, Ltd.

The search for the hydrophobic force law

PubMed Central

Hammer, Malte U.; Anderson, Travers H.; Chaimovich, Aviel; Scott Shell, M.

2010-01-01

After nearly 30 years of research on the hydrophobic interaction, the search for the hydrophobic force law is still continuing. Indeed, there are more questions than answers, and the experimental data are often quite different for nominally similar conditions, as well as, apparently, for nano-, micro-, and macroscopic surfaces. This has led to the conclusion that the experimentally observed force–distance relationships are either a combination of different ‘fundamental’ interactions, or that the hydrophobic force-law, if there is one, is complex – depending on numerous parameters. The only unexpectedly strong attractive force measured in all experiments so far has a range of D ≈ 100–200 Å, increasing roughly exponentially down to ~ 10–20 Å and then more steeply down to adhesive contact at D = 0 or, for power-law potentials, effectively at D ≈ 2 Å. The measured forces in this regime (100–200 Å) and especially the adhesive forces are much stronger, and have a different distance-dependence from the continuum VDW force (Lifshitz theory) for non-conducting dielectric media. We suggest a three-regime force-law for the forces observed between hydrophobic surfaces: In the first, from 100–200 Å to thousands of ångstroms, the dominating force is created by complementary electrostatic domains or patches on the apposing surfaces and/or bridging vapour cavities; a ‘pure’ but still not well-understood ‘long-range hydrophobic force’ dominates the second regime from ~ 150 to ~ 15 Å, possibly due to an enhanced Hamaker constant associated with the ‘proton-hopping’ polarizability of water; while below ~ 10–15 Å to contact there is another ‘pure short-range hydrophobic force’ related to water structuring effects associated with surface-induced changes in the orientation and/or density of water molecules and H-bonds at the water–hydrophobic interface. We present recent SFA and other experimental results, as well as a simplified model for water based on a spherically-symmetric potential that is able to capture some basic features of hydrophobic association. Such a model may be useful for theoretical studies of the HI over the broad range of scales observed in SFA experiments. PMID:21043428

Steady-state [Ca2+]i-force relationship in intact twitching cardiac muscle: direct evidence for modulation by isoproterenol and EMD 53998.

PubMed Central

Dobrunz, L E; Backx, P H; Yue, D T

1995-01-01

We have developed a novel method for measuring steady-state force-[Ca2+]i relations in isolated, membrane-intact rat trabeculae that are microinjected with Fura-2 salt. Twitches are markedly slowed after inhibition of phasic Ca2+ release and uptake from the sarcoplasmic reticulum by addition of cyclopiazonic acid and ryanodine. During relaxation of slowed twitches, force and [Ca2+]i trace a common trajectory in plots of force versus [Ca2+]i, despite very different histories of contraction. The common trajectory thereby provides a high resolution determination of the steady-state relation between force and [Ca2+]i. Using this method, we show that 1 microM isoproterenol, a beta-adrenergic agonist, causes a rightward shift (Hill function K1/2 increased from 0.39 +/- 0.07 microM to 0.82 +/- 0.23 microM, p < 0.02, n = 6) and a decreased slope (nH decreased from 5.4 +/- 1.1 to 4.0 +/- 1.4, p < 0.02) of the steady-state force-[Ca2+]i curve, with no change in maximal force (Fmax = 99.2 +/- 2.2% of control). In contrast, 2 microM EMD 53998, a racemic thiadiazinone derivative, causes a leftward shift (K1/2 decreased from 0.42 +/- 0.02 microM to 0.30 +/- 0.06 microM, p < 0.02, n = 4) with no change in slope of the steady-state force-[Ca2+]i curve, accompanied by a modest increase in maximal force (Fmax = 107.1 +/- 4.6% of control, p < 0.02). To gain mechanistic insight into these modulatory events, we developed a simple model of cooperative thin filament activation that predicts steady-state force-[Ca2+]i relationships. Model analysis suggests that isoproterenol decreases cooperativity arising from nearest-neighbor interactions between regulatory units on the thin filament, without change in the equilibrium constant for Ca2+ binding. In contrast, the effects of EMD 53998 are consistent with an increase in the affinity of strong-binding cross-bridges, without change in either the affinity of troponin C for Ca2+ or cooperative interactions. PMID:7669896

Forced-rupture of cell-adhesion complexes reveals abrupt switch between two brittle states

NASA Astrophysics Data System (ADS)

Toan, Ngo Minh; Thirumalai, D.

2018-03-01

Cell adhesion complexes (CACs), which are activated by ligand binding, play key roles in many cellular functions ranging from cell cycle regulation to mediation of cell extracellular matrix adhesion. Inspired by single molecule pulling experiments using atomic force spectroscopy on leukocyte function-associated antigen-1 (LFA-1), expressed in T-cells, bound to intercellular adhesion molecules (ICAM), we performed constant loading rate (rf) and constant force (F) simulations using the self-organized polymer model to describe the mechanism of ligand rupture from CACs. The simulations reproduce the major experimental finding on the kinetics of the rupture process, namely, the dependence of the most probable rupture forces (f*s) on ln rf (rf is the loading rate) exhibits two distinct linear regimes. The first, at low rf, has a shallow slope, whereas the slope at high rf is much larger, especially for a LFA-1/ICAM-1 complex with the transition between the two occurring over a narrow rf range. Locations of the two transition states (TSs) extracted from the simulations show an abrupt change from a high value at low rf or constant force, F, to a low value at high rf or F. This unusual behavior in which the CACs switch from one brittle (TS position is a constant over a range of forces) state to another brittle state is not found in forced-rupture in other protein complexes. We explain this novel behavior by constructing the free energy profiles, F(Λ)s, as a function of a collective reaction coordinate (Λ), involving many key charged residues and a critical metal ion (Mg2+). The TS positions in F(Λ), which quantitatively agree with the parameters extracted using the Bell-Evans model, change abruptly at a critical force, demonstrating that it, rather than the molecular extension, is a good reaction coordinate. Our combined analyses using simulations performed in both the pulling modes (constant rf and F) reveal a new mechanism for the two loading regimes observed in the rupture kinetics in CACs.

Including Thermal Fluctuations in Actomyosin Stable States Increases the Predicted Force per Motor and Macroscopic Efficiency in Muscle Modelling

PubMed Central

2016-01-01

Muscle contractions are generated by cyclical interactions of myosin heads with actin filaments to form the actomyosin complex. To simulate actomyosin complex stable states, mathematical models usually define an energy landscape with a corresponding number of wells. The jumps between these wells are defined through rate constants. Almost all previous models assign these wells an infinite sharpness by imposing a relatively simple expression for the detailed balance, i.e., the ratio of the rate constants depends exponentially on the sole myosin elastic energy. Physically, this assumption corresponds to neglecting thermal fluctuations in the actomyosin complex stable states. By comparing three mathematical models, we examine the extent to which this hypothesis affects muscle model predictions at the single cross-bridge, single fiber, and organ levels in a ceteris paribus analysis. We show that including fluctuations in stable states allows the lever arm of the myosin to easily and dynamically explore all possible minima in the energy landscape, generating several backward and forward jumps between states during the lifetime of the actomyosin complex, whereas the infinitely sharp minima case is characterized by fewer jumps between states. Moreover, the analysis predicts that thermal fluctuations enable a more efficient contraction mechanism, in which a higher force is sustained by fewer attached cross-bridges. PMID:27626630

Binding of methacycline to human serum albumin at subdomain IIA using multispectroscopic and molecular modeling methods.

PubMed

Dong, Chengyu; Lu, Ningning; Liu, Ying

2013-01-01

This study was designed to examine the interaction of methacyline (METC) with human serum albumin (HSA) by multispectroscopy and a molecular modeling method under simulative physiological conditions. The quenching mechanism was suggested to be static quenching based on fluorescence and ultraviolet-visible (UV-Vis) spectroscopy. According to the Vant' Hoff equation, the values of enthalpy (∆H) and entropy change (∆S) were calculated to be -95.29 kJ/mol and -218.13 J/mol/K, indicating that the main driving force of the interaction between HSA and METC were hydrogen bonds and van der Waals's forces. By performing displacement measurements, the specific binding of METC in the vicinity of Sudlow's site I of HSA was clarified. An apparent distance of 3.05 nm between Trp214 and METC was obtained via the fluorescence resonance energy transfer (FRET) method. Furthermore, the binding details between METC and HSA were further confirmed by molecular docking studies, which revealed that METC was bound at subdomain IIA through multiple interactions, such as hydrophobic effect, polar forces, hydrogen bonding, etc. The results of three-dimensional fluorescence and Fourier transform infrared (FTIR) spectroscopy showed that METC caused conformational and some microenvironmental changes in HSA and reduced the α-helix significantly in the range of 52.3-40.4% in HSA secondary structure. Moreover, the coexistence of metal ions such as Ca(2+), Al(3+), Fe(3+), Zn(2+), Cu(2+), Cr(3+) and Cd(2+) can decrease the binding constants of METC-HSA. Copyright © 2012 John Wiley & Sons, Ltd.

Affinity study on bovine serum albumin's peptides to amphiphilic gold nanoparticles: A test of epitopes and non-epitopes

NASA Astrophysics Data System (ADS)

Yuan, Ming; Li, Wanrong; Yang, Mingming; Huang, Xiufeng; Bai, Zhijun; Liu, Yushuang; Cai, Weijun; Wang, Yuqin; Zhang, Feng

2017-09-01

It is an inevitable event that nanoparticles (NPs) will encounter proteins/peptides in nano-medicine, so it has been significant to know their interaction mechanism before in vivo applications. Previously, a 105-amino-acid sequence had been reported as the binding site between bovine serum albumin (BSA) and amphiphilic polymer coated gold nanoparticles (AP-AuNPs) along with a mortise-tenon joint hypothesis. This article tested the affinity difference between two epitope peptide sequences such as: LGEYGFQNALIVR (S1), DAFLGSFLYEYSR (S2) and one non-epitope peptide sequence as: FDEHVKLVNELTEF (S3). With the photoluminescent amino acid residues, the fluorescence quenching method based on the nanometal surface energy transfer (NSET) principle was able to study the thermodynamics of the current binding system. The binding constants (Ka) were determined and followed the order as: Ka-S1 > Ka-S2 >> Ka-S3. Moreover, Hill constants indicated that cooperativity only presented in the interactions of AP-AuNP with either S1 or S2, but not for S3. Moreover, gel electrophoresis, surface plasmon resonance, atomic force microscopy and three dimensional fluorescence microscopy were all also used to comprehensively analyse the binding interaction mechanism. These results further provided useful information to better understand the mortise-tenon joint, which might find applications to nanofabrication and biomedicine.

Children with Heavy Prenatal Alcohol Exposure Experience Reduced Control of Isotonic Force

PubMed Central

Nguyen, Tanya T.; Levy, Susan S.; Riley, Edward P.; Thomas, Jennifer D.; Simmons, Roger W.

2013-01-01

Background Heavy prenatal alcohol exposure can result in diverse and extensive damage to the central nervous system, including the cerebellum, basal ganglia, and cerebral cortex. Given that these brain regions are involved in the generation and maintenance of motor force, we predicted that prenatal alcohol exposure would adversely affect this parameter of motor control. We previously reported that children with gestational alcohol exposure experience significant deficits in regulating isometric (i.e., constant) force. The purpose of the present study was to determine if these children exhibit similar deficits when producing isotonic (i.e., graded) force. Methods Children with heavy prenatal alcohol exposure and typically developing children completed a series of isotonic force contractions by exerting force on a load cell to match a criterion target force displayed on a computer monitor. Two levels of target force (5% or 20% of maximum voluntary force) were investigated in combination with varying levels of visual feedback. Results Compared to controls, children with heavy prenatal alcohol exposure generated isotonic force signals that were less accurate, more variable, and less complex in the time domain compared to control children. Specifically, interactions were found between group and visual feedback for response accuracy and signal complexity, suggesting that these children have greater difficulty altering their motor output when visual feedback is low. Conclusions These data suggest that prenatal alcohol exposure produces deficits in regulating isotonic force, which presumably result from alcohol-related damage to developing brain regions involved in motor control. These children will most likely experience difficulty performing basic motor skills and daily functional skills that require coordination of finely graded force. Therapeutic strategies designed to increase feedback and, consequently, facilitate visual-motor integration could improve isotonic force production in these children. PMID:22834891

Spectrofluorimetric and molecular docking studies on the interaction of cyanidin-3-O-glucoside with whey protein, β-lactoglobulin.

PubMed

Cheng, Jing; Liu, Jian-Hua; Prasanna, Govindarajan; Jing, Pu

2017-12-01

The interaction of β-Lactoglobulin (β-Lg) with cyanidin-3-O-glucoside (C3G) was characterized using fluorescence, circular dichroism spectroscopy, and docking studies under physiological conditions. Fluorescence studies showed that β-Lg has a strong binding affinity for C3G via hydrophobic interaction with the binding constant, K a , of 3.14×10 4 M -1 at 298K. The secondary structure of β-Lg displayed an increase in the major structure of β-sheet upon binding with C3G, whereas a decrease in the minor structure of α-helix was also observed. In addition, evidenced by near UV-CD, the interaction also disrupted the environments of Trp residues. The molecular docking results illustrated that both hydrogen bonding and the hydrophobic interaction are involved as an acting force during the binding process. These results may contribute to a better understanding over the enhanced physicochemical proprieties of anthocyanins due to the complexation with milk proteins. Copyright © 2017 Elsevier B.V. All rights reserved.

Spectroscopic studies on the interaction of bovine serum albumin with surfactants and apigenin

NASA Astrophysics Data System (ADS)

Zhao, Xu-Na; Liu, Yi; Niu, Li-Yuan; Zhao, Chen-Ping

The binding of apigenin (Ap) to bovine serum albumin (BSA) has been studied using the methods of fluorescence spectroscopy and UV-vis absorption spectroscopy. The spectroscopic analysis of the quenching mechanism indicates that the quenching constants are inversely correlated with the temperatures and the quenching process could result from a static interaction. The type of interaction force was discussed and the binding site of Ap was in site I (subdomain IIA) of BSA. The thermodynamic parameters ΔH and ΔS are -42.02 kJ mol-1 and -48.31 J mol-1 K-1, respectively and the negative ΔG implying that the binding interaction was spontaneous. The distance r between BSA and Ap was calculated according to Förster's theory and the value is 3.44 nm. The synchronous and three-dimensional fluorescence spectra show that the binding of Ap to BSA could lead to the changes in the conformation and microenvironment of BSA. At the same time, the effects of ionic surfactants on the interaction of Ap and BSA have also been investigated.

Interaction of multiferroic properties and interfaces in hexagonal LuMnO3 ceramics

NASA Astrophysics Data System (ADS)

Baghizadeh, A.; Vieira, J. M.; Stroppa, D. G.; Mirzadeh Vaghefi, P.; Graça, M. P.; Amaral, J. S.; Willinger, M.-G.; Amaral, V. S.

2017-02-01

A study on the underlying interaction mechanisms between lattice constants, magnetic and dielectric properties with inhomogeneities or internal interfaces in hexagonal, off-stoichiometric LuMnO3 oxide is presented. By increasing Mn content the a-axis constant and volume of the unit cell, the antiferromagnetic (AFM) Néel temperature, T N, and frustration factor of the frustrated Mn3+ trimmers in basal plane show decreasing trends. It was found that increasing the annealing time improves the properties of the lattices and progressively eliminates secondary phases for compositions within the solid solution stability limits. A magnetic contribution below T N is observed for all samples. Two regimes of magnetization below and above 45 K were observed in the AFM state. The magnetic contribution below T N is assigned to either the secondary phase or internal interfaces like ferroelectric (FE) domain walls. Magneto-dielectric coupling at T N is preserved in off-stoichiometric ceramics. The presence of a low temperature anomaly of the dielectric constant is correlated to the composition of the solid solution in off-stoichiometric ceramics. Large FE domains are observed in piezoresponse force microscopy (PFM) images of doped and un-doped ceramics, whereas atomic structure analysis indicates the parallel formation of nano-sized FE domains. A combination of measured properties and microscopy images of micron- and nano-sized domains ascertain the role of lattice distortion and stability of solid solution on multiferroic properties.

Refinement of Elastic, Poroelastic, and Osmotic Tissue Properties of Intervertebral Disks to Analyze Behavior in Compression

PubMed Central

Stokes, Ian A. F.; Laible, Jeffrey P.; Gardner-Morse, Mack G.; Costi, John J.; Iatridis, James C.

2011-01-01

Intervertebral disks support compressive forces because of their elastic stiffness as well as the fluid pressures resulting from poroelasticity and the osmotic (swelling) effects. Analytical methods can quantify the relative contributions, but only if correct material properties are used. To identify appropriate tissue properties, an experimental study and finite element analytical simulation of poroelastic and osmotic behavior of intervertebral disks were combined to refine published values of disk and endplate properties to optimize model fit to experimental data. Experimentally, nine human intervertebral disks with adjacent hemi-vertebrae were immersed sequentially in saline baths having concentrations of 0.015, 0.15, and 1.5 M and the loss of compressive force at constant height (force relaxation) was recorded over several hours after equilibration to a 300-N compressive force. Amplitude and time constant terms in exponential force–time curve-fits for experimental and finite element analytical simulations were compared. These experiments and finite element analyses provided data dependent on poroelastic and osmotic properties of the disk tissues. The sensitivities of the model to alterations in tissue material properties were used to obtain refined values of five key material parameters. The relaxation of the force in the three bath concentrations was exponential in form, expressed as mean compressive force loss of 48.7, 55.0, and 140 N, respectively, with time constants of 1.73, 2.78, and 3.40 h. This behavior was analytically well represented by a model having poroelastic and osmotic tissue properties with published tissue properties adjusted by multiplying factors between 0.55 and 2.6. Force relaxation and time constants from the analytical simulations were most sensitive to values of fixed charge density and endplate porosity. PMID:20711754

Study of Chemotaxis and Cell–Cell Interactions in Cancer with Microfluidic Devices

PubMed Central

Sai, Jiqing; Rogers, Matthew; Hockemeyer, Kathryn; Wikswo, John P.; Richmond, Ann

2017-01-01

Microfluidic devices have very broad applications in biological assays from simple chemotaxis assays to much more complicated 3D bioreactors. In this chapter, we describe the design and methods for performing chemotaxis assays using simple microfluidic chemotaxis chambers. With these devices, using real-time video microscopy we can examine the chemotactic responses of neutrophil-like cells under conditions of varying gradient steepness or flow rate and then utilize software programs to calculate the speed and angles of cell migration as gradient steepness and flow are varied. Considering the shearing force generated on the cells by the constant flow that is required to produce and maintain a stable gradient, the trajectories of the cell migration will reflect the net result of both shear force generated by flow and the chemotactic force resulting from the chemokine gradient. Moreover, the effects of mutations in chemokine receptors or the presence of inhibitors of intracellular signals required for gradient sensing can be evaluated in real time. We also describe a method to monitor intracellular signals required for cells to alter cell polarity in response to an abrupt switch in gradient direction. Lastly, we demonstrate an in vitro method for studying the interactions of human cancer cells with human endothelial cells, fibroblasts, and leukocytes, as well as environmental chemokines and cytokines, using 3D microbioreactors that mimic the in vivo microenvironment. PMID:26921940

Effect of cation-anion interactions on the structural and vibrational properties of 1-buthyl-3-methyl imidazolium nitrate ionic liquid

NASA Astrophysics Data System (ADS)

Kausteklis, Jonas; Aleksa, Valdemaras; Iramain, Maximiliano A.; Brandán, Silvia Antonia

2018-07-01

The cation-anion interactions present in the 1-butyl-3-methylimidazolium nitrate ionic liquid [BMIm][NO3] were studied by using density functional theory (DFT) calculations and the experimental FT-Raman spectrum in liquid phase and its available FT-IR spectrum. For the three most stable conformers found in the potential energy surface and their 1-butyl-3-methylimidazolium [BMIm] cation, the atomic charges, molecular electrostatic potentials, stabilization energies, bond orders and topological properties were computed by using NBO and AIM calculations and the hybrid B3LYP level of theory with the 6-31G* and 6-311++G** basis sets. The force fields, force constants and complete vibrational assignments were also reported for those species by using their internal coordinates and the scaled quantum mechanical force field (SQMFF) approach. The dimeric species of [BMIm][NO3] were also considered because their presence could probably explain the most intense bands observed at 1344 and 1042 cm-1 in both experimental FT-IR and FT-Raman spectra, respectively. The geometrical parameters suggest monodentate cation-anion coordination while the studies by charges, NBO and AIM calculations support bidentate coordinations between those two species. Additionally several quantum chemical descriptors were also calculated in order to interpret various molecular properties such as electronic structure, reactivity of those species and predict their gas phase behaviours.

Forces and Dynamics of Glucose and Inhibitor Binding to Sodium Glucose Co-transporter SGLT1 Studied by Single Molecule Force Spectroscopy*

PubMed Central

Neundlinger, Isabel; Puntheeranurak, Theeraporn; Wildling, Linda; Rankl, Christian; Wang, Lai-Xi; Gruber, Hermann J.; Kinne, Rolf K. H.; Hinterdorfer, Peter

2014-01-01

Single molecule force spectroscopy was employed to investigate the dynamics of the sodium glucose co-transporter (SGLT1) upon substrate and inhibitor binding on the single molecule level. CHO cells stably expressing rbSGLT1 were probed by using atomic force microscopy tips carrying either thioglucose, 2′-aminoethyl β-d-glucopyranoside, or aminophlorizin. Poly(ethylene glycol) (PEG) chains of different length and varying end groups were used as tether. Experiments were performed at 10, 25 and 37 °C to address different conformational states of SGLT1. Unbinding forces between ligands and SGLT1 were recorded at different loading rates by changing the retraction velocity, yielding binding probability, width of energy barrier of the binding pocket, and the kinetic off rate constant of the binding reaction. With increasing temperature, width of energy barrier and average life time increased for the interaction of SGLT1 with thioglucose (coupled via acrylamide to a long PEG) but decreased for aminophlorizin binding. The former indicates that in the membrane-bound SGLT1 the pathway to sugar translocation involves several steps with different temperature sensitivity. The latter suggests that also the aglucon binding sites for transport inhibitors have specific, temperature-sensitive conformations. PMID:24962566

Interaction of new kinase inhibitors cabozantinib and tofacitinib with human serum alpha-1 acid glycoprotein. A comprehensive spectroscopic and molecular Docking approach

NASA Astrophysics Data System (ADS)

Ajmal, Mohammad Rehan; Abdelhameed, Ali Saber; Alam, Parvez; Khan, Rizwan Hasan

2016-04-01

In the current study we have investigated the interaction of newly approved kinase inhibitors namely Cabozantinib (CBZ) and Tofacitinib (TFB) with human Alpha-1 acid glycoprotein (AAG) under simulated physiological conditions using fluorescence quenching measurements, circular dichroism, dynamic light scattering and molecular docking methods. CBZ and TFB binds to AAG with significant affinity and the calculated binding constant for the drugs lie in the order of 104. With the increase in temperature the binding constant values decreased for both CBZ and TFB. The fluorescence resonance energy transfer (FRET) from AAG to CBZ and TFB suggested the fluorescence intensity of AAG was quenched by the two studied drugs via the formation of a non-fluorescent complex in the static manner. The molecular distance r value calculated from FRET is around 2 nm for both drugs, fluorescence spectroscopy data was employed for the study of thermodynamic parameters, standard Gibbs free energy change at 300K was calculated as - 5.234 kcal mol- 1 for CBZ-AAG interaction and - 6.237 kcal mol- 1 for TFB-AAG interaction, standard enthalpy change and standard entropy change for CBZ-AAG interaction are - 9.553 kcal mol- 1 and - 14.618 cal mol- 1K- 1 respectively while for AAG-TFB interaction, standard enthalpy and standard entropy change was calculated as 4.019 kcal mol- 1 and 7.206 cal mol- 1K- 1 respectively. Protein binding of the two drugs caused the tertiary structure alterations. Dynamic light scattering measurements demonstrated the reduction in the hydrodynamic radii of the protein. Furthermore molecular docking results suggested the Hydrophobic interaction and hydrogen bonding were the interactive forces in the binding process of CBZ to AAG while in case of TFB only hydrophobic interactions were found to be involved, overlap of the binding site for two studied drugs on the AAG molecule was revealed by docking results.

Quantifying the atomic-level mechanics of single long physisorbed molecular chains.

PubMed

Kawai, Shigeki; Koch, Matthias; Gnecco, Enrico; Sadeghi, Ali; Pawlak, Rémy; Glatzel, Thilo; Schwarz, Jutta; Goedecker, Stefan; Hecht, Stefan; Baratoff, Alexis; Grill, Leonhard; Meyer, Ernst

2014-03-18

Individual in situ polymerized fluorene chains 10-100 nm long linked by C-C bonds are pulled vertically from an Au(111) substrate by the tip of a low-temperature atomic force microscope. The conformation of the selected chains is imaged before and after manipulation using scanning tunneling microscopy. The measured force gradient shows strong and periodic variations that correspond to the step-by-step detachment of individual fluorene repeat units. These variations persist at constant intensity until the entire polymer is completely removed from the surface. Calculations based on an extended Frenkel-Kontorova model reproduce the periodicity and magnitude of these features and allow us to relate them to the detachment force and desorption energy of the repeat units. The adsorbed part of the polymer slides easily along the surface during the pulling process, leading to only small oscillations as a result of the high stiffness of the fluorenes and of their length mismatch with respect to the substrate surface structure. A significant lateral force also is caused by the sequential detachment of individual units. The gained insight into the molecule-surface interactions during sliding and pulling should aid the design of mechanoresponsive nanosystems and devices.

Kinetics of force recovery following length changes in active skinned single fibres from rabbit psoas muscle

PubMed Central

Burton, Kevin; Simmons, Robert M; Sleep, John; Smith, David A

2006-01-01

Redevelopment of isometric force following shortening of skeletal muscle is thought to result from a redistribution of cross-bridge states. We varied the initial force and cross-bridge distribution by applying various length-change protocols to active skinned single fibres from rabbit psoas muscle, and observed the effect on the slowest phase of recovery (‘late recovery’) that follows transient changes. In response to step releases that reduced force to near zero (∼8 nm (half sarcomere)−1) or prolonged shortening at high velocity, late recovery was well described by two exponentials of approximately equal amplitude and rate constants of ∼2 s−1 and ∼9 s−1 at 5°C. When a large restretch was applied at the end of rapid shortening, recovery was accelerated by (1) the introduction of a slow falling component that truncated the rise in force, and (2) a relative increase in the contribution of the fast exponential component. The rate of the slow fall was similar to that observed after a small isometric step stretch, with a rate of 0.4–0.8 s−1, and its effects could be reversed by reducing force to near zero immediately after the stretch. Force at the start of late recovery was varied in a series of shortening steps or ramps in order to probe the effect of cross-bridge strain on force redevelopment. The rate constants of the two components fell by 40–50% as initial force was raised to 75–80% of steady isometric force. As initial force increased, the relative contribution of the fast component decreased, and this was associated with a length constant of about 2 nm. The results are consistent with a two-state strain-dependent cross-bridge model. In the model there is a continuous distribution of recovery rate constants, but two-exponential fits show that the fast component results from cross-bridges initially at moderate positive strain and the slow component from cross-bridges at high positive strain. PMID:16497718

Perpendicular diffusion of a dilute beam of charged dust particles in a strongly coupled dusty plasma

NASA Astrophysics Data System (ADS)

Liu, Bin; Goree, J.

2014-06-01

The diffusion of projectiles drifting through a target of strongly coupled dusty plasma is investigated in a simulation. A projectile's drift is driven by a constant force F. We characterize the random walk of the projectiles in the direction perpendicular to their drift. The perpendicular diffusion coefficient Dp⊥ is obtained from the simulation data. The force dependence of Dp⊥ is found to be a power law in a high force regime, but a constant at low forces. A mean kinetic energy Wp for perpendicular motion is also obtained. The diffusion coefficient is found to increase with Wp with a linear trend at higher energies, but an exponential trend at lower energies.

Accounting for elite indoor 200 m sprint results.

PubMed

Usherwood, James R; Wilson, Alan M

2006-03-22

Times for indoor 200 m sprint races are notably worse than those for outdoor races. In addition, there is a considerable bias against competitors drawn in inside lanes (with smaller bend radii). Centripetal acceleration requirements increase average forces during sprinting around bends. These increased forces can be modulated by changes in duty factor (the proportion of stride the limb is in contact with the ground). If duty factor is increased to keep limb forces constant, and protraction time and distance travelled during stance are unchanging, bend-running speeds are reduced. Here, we use results from the 2004 Olympics and World Indoor Championships to show quantitatively that the decreased performances in indoor competition, and the bias by lane number, are consistent with this 'constant limb force' hypothesis. Even elite athletes appear constrained by limb forces.

The link between the peel force of adhesive dressings and subjective discomfort in volunteer subjects.

PubMed

Dykes, P J; Heggie, R

2003-07-01

The study compared the level of discomfort experienced by healthy volunteers on the removal of a range of adhesive wounds. This was an open, within subject comparative study of six adhesive dressings in 24 volunteers. The test site was the lower back. Allocation of test materials to the test sites was randomised. The peel force of removal was recorded after 24 hours of application using a device that removed the dressing at a constant speed and angle to the skin surface. The discomfort experienced at each removal was assessed by the subjects themselves using an electronic visual analogue scale. Overall, Mepilex Border was given a significantly lower discomfort score (p < or = 0.01) by the subjects than the other dressings. There were no clear differences between the five other products tested. Tielle and Allevyn Adhesive had significantly higher (p < or = 0.05) peel force than the other products. Mepilex Border caused less discomfort on removal than Duoderm Extra Thin, Biatain and Versiva, even though the peel force was similar. Tielle and Allevyn had higher peel force, but the levels of discomfort were not significantly higher for these products. It may be that the level of discomfort experienced by subjects on removal of an adhesive dressing is not entirely dependent on the peel force and that other aspects of the interaction of the skin surface and adhesive play a role.

Unsteady Flowfield in a High-Pressure Turbine Modeled by TURBO

NASA Technical Reports Server (NTRS)

Bakhle, Milind A.; Mehmed, Oral

2003-01-01

Forced response, or resonant vibrations, in turbomachinery components can cause blades to crack or fail because of the large vibratory blade stresses and subsequent high-cycle fatigue. Forced-response vibrations occur when turbomachinery blades are subjected to periodic excitation at a frequency close to their natural frequency. Rotor blades in a turbine are constantly subjected to periodic excitations when they pass through the spatially nonuniform flowfield created by upstream vanes. Accurate numerical prediction of the unsteady aerodynamics phenomena that cause forced-response vibrations can lead to an improved understanding of the problem and offer potential approaches to reduce or eliminate specific forced-response problems. The objective of the current work was to validate an unsteady aerodynamics code (named TURBO) for the modeling of the unsteady blade row interactions that can cause forced response vibrations. The three-dimensional, unsteady, multi-blade-row, Reynolds-averaged Navier-Stokes turbomachinery code named TURBO was used to model a high-pressure turbine stage for which benchmark data were recently acquired under a NASA contract by researchers at the Ohio State University. The test article was an initial design for a high-pressure turbine stage that experienced forced-response vibrations which were eliminated by increasing the axial gap. The data, acquired in a short duration or shock tunnel test facility, included unsteady blade surface pressures and vibratory strains.

Compressive Force Spectroscopy: From Living Cells to Single Proteins.

PubMed

Wang, Jiabin; Liu, Meijun; Shen, Yi; Sun, Jielin; Shao, Zhifeng; Czajkowsky, Daniel Mark

2018-03-23

One of the most successful applications of atomic force microscopy (AFM) in biology involves monitoring the effect of force on single biological molecules, often referred to as force spectroscopy. Such studies generally entail the application of pulling forces of different magnitudes and velocities upon individual molecules to resolve individualistic unfolding/separation pathways and the quantification of the force-dependent rate constants. However, a less recognized variation of this method, the application of compressive force, actually pre-dates many of these "tensile" force spectroscopic studies. Further, beyond being limited to the study of single molecules, these compressive force spectroscopic investigations have spanned samples as large as living cells to smaller, multi-molecular complexes such as viruses down to single protein molecules. Correspondingly, these studies have enabled the detailed characterization of individual cell states, subtle differences between seemingly identical viral structures, as well as the quantification of rate constants of functionally important, structural transitions in single proteins. Here, we briefly review some of the recent achievements that have been obtained with compressive force spectroscopy using AFM and highlight exciting areas of its future development.

Is the Climatic Impact of Solar Luminosity Change Fortuitously Balanced by Paleogeographic Change over the last 300 million years?

NASA Astrophysics Data System (ADS)

Lunt, D. J.; Farnsworth, A.; Bragg, F.

2016-12-01

The climate of the Earth is ultimately controlled by tectonic and solar forcings, with the occasional meteorite thrown in for good measure. A third forcing of greenhouse gases can also be considered if the carbon cycle is considered as external to the system. In this case, the tectonic forcing reduces to a paleogeographic forcing (through changes in atmospheric and ocean circulation related to changes in mountain height/position and gateway/bathymetry changes). There is no reason to expect any link between this paleogeographic forcing and the solar forcing. However, as we show here, a suite of climate model simulations through the last 300 million years show remarkably constant global mean temperature under constant greenhouse gas forcing, despite a varying solar luminosity. We attribute this to a fortuitous balancing of the solar forcing with paleogeographic forcing, related to the continental breakup of Pangea. This provides an alternative hypothesis to the existing paradigm in which solar luminosity is balanced by greenhouse gas forcing through weathering-related feedbacks.

Spatial variation in deposition rate coefficients of an adhesion-deficient bacterial strain in quartz sand.

PubMed

Tong, Meiping; Camesano, Terri A; Johnson, William P

2005-05-15

The transport of bacterial strain DA001 was examined in packed quartz sand under a variety of environmentally relevant ionic strength and flow conditions. Under all conditions, the retained bacterial concentrations decreased with distance from the column inlet at a rate that was faster than loglinear, indicating that the deposition rate coefficient decreased with increasing transport distance. The hyperexponential retained profile contrasted againstthe nonmonotonic retained profiles that had been previously observed for this same bacterial strain in glass bead porous media, demonstrating that the form of deviation from log-linear behavior is highly sensitive to system conditions. The deposition rate constants in quartz sand were orders of magnitude below those expected from filtration theory, even in the absence of electrostatic energy barriers. The degree of hyperexponential deviation of the retained profiles from loglinear behavior did not decrease with increasing ionic strength in quartz sand. These observations demonstrate thatthe observed low adhesion and deviation from log-linear behavior was not driven by electrostatic repulsion. Measurements of the interaction forces between DA001 cells and the silicon nitride tip of an atomic force microscope (AFM) showed that the bacterium possesses surface polymers with an average equilibrium length of 59.8 nm. AFM adhesion force measurements revealed low adhesion affinities between silicon nitride and DA001 polymers with approximately 95% of adhesion forces having magnitudes < 0.8 nN. Steric repulsion due to surface polymers was apparently responsible for the low adhesion to silicon nitride, indicating that steric interactions from extracellular polymers controlled DA001 adhesion deficiency and deviation from log-linear behavior on quartz sand.

Bond-strength inversion in (In,Ga)As semiconductor alloys

NASA Astrophysics Data System (ADS)

Eckner, Stefanie; Ritter, Konrad; Schöppe, Philipp; Haubold, Erik; Eckner, Erich; Rensberg, Jura; Röder, Robert; Ridgway, Mark C.; Schnohr, Claudia S.

2018-05-01

The atomic-scale structure and vibrational properties of semiconductor alloys are determined by the energy required for stretching and bending the individual bonds. Using temperature-dependent extended x-ray absorption fine-structure spectroscopy, we have determined the element-specific In-As and Ga-As effective bond-stretching force constants in (In,Ga)As as a function of the alloy composition. The results reveal a striking inversion of the bond strength where the originally stiffer bond in the parent materials becomes the softer bond in the alloy and vice versa. Our findings clearly demonstrate that changes of both the individual bond length and the surrounding matrix affect the bond-stretching force constants. We thus show that the previously used common assumptions about the element-specific force constants in semiconductor alloys do not reproduce the composition dependence determined experimentally for (In,Ga)As.

Study on the interaction of catalase with pesticides by flow injection chemiluminescence and molecular docking.

PubMed

Tan, Xijuan; Wang, Zhuming; Chen, Donghua; Luo, Kai; Xiong, Xunyu; Song, Zhenghua

2014-08-01

The interaction mechanisms of catalase (CAT) with pesticides (including organophosphates: disulfoton, isofenphos-methyl, malathion, isocarbophos, dimethoate, dipterex, methamidophos and acephate; carbamates: carbaryl and methomyl; pyrethroids: fenvalerate and deltamethrin) were first investigated by flow injection (FI) chemiluminescence (CL) analysis and molecular docking. By homemade FI-CL model of lg[(I0-I)/I]=lgK+nlg[D], it was found that the binding processes of pesticides to CAT were spontaneous with the apparent binding constants K of 10(3)-10(5) L mol(-1) and the numbers of binding sites about 1.0. The binding abilities of pesticides to CAT followed the order: fenvalerate>deltamethrin>disulfoton>isofenphos-methyl>carbaryl>malathion>isocarbophos>dimethoate>dipterex>acephate>methomyl>methamidophos, which was generally similar to the order of determination sensitivity of pesticides. The thermodynamic parameters revealed that CAT bound with hydrophobic pesticides by hydrophobic interaction force, and with hydrophilic pesticides by hydrogen bond and van der Waals force. The pesticides to CAT molecular docking study showed that pesticides could enter into the cavity locating among the four subdomains of CAT, giving the specific amino acid residues and hydrogen bonds involved in CAT-pesticides interaction. It was also found that the lgK values of pesticides to CAT increased regularly with increasing lgP, Mr, MR and MV, suggesting that the hydrophobicity and steric property of pesticide played essential roles in its binding to CAT. Copyright © 2014 Elsevier Ltd. All rights reserved.

Characterization of interactions of simvastatin, pravastatin, fluvastatin, and pitavastatin with bovine serum albumin: multiple spectroscopic and molecular docking.

PubMed

Shi, Jie-Hua; Wang, Qi; Pan, Dong-Qi; Liu, Ting-Ting; Jiang, Min

2017-05-01

The binding interactions of simvastatin (SIM), pravastatin (PRA), fluvastatin (FLU), and pitavastatin (PIT) with bovine serum albumin (BSA) were investigated for determining the affinity of four statins with BSA through multiple spectroscopic and molecular docking methods. The experimental results showed that SIM, PRA, FLU, and PIT statins quenched the intrinsic fluorescence of BSA through a static quenching process and the stable stains-BSA complexes with the binding constants in the order of 10 4  M -1 at 298 K were formed through intermolecular nonbond interaction. The values of ΔH 0 , ΔS 0 and ΔG 0 in the binding process of SIM, PRA, FLU, and PIT with BSA were negative at the studied temperature range, suggesting that the binding process of four statins and BSA was spontaneous and the main interaction forces were van der Waals force and hydrogen-bonding interactions. Moreover, the binding of four statins with BSA was enthalpy-driven process due to |ΔH°|>|TΔS°| under the studied temperature range. From the results of site marker competitive experiments and molecular docking, subdomain IIIA (site II) was the primary binding site for SIM, PRA, FLU, and PIT on BSA. The results of UV-vis absorption, synchronous fluorescence, 3D fluorescence and FT-IR spectra proved that the slight change in the conformation of BSA, while the significant changes in the conformation of SIM, PRA, FLU, and PIT drug in statin-BSA complexes, indicating that the flexibility of statin molecules plays an important role in increasing the stability of statin-BSA complexes.

Eukaryotic membrane tethers revisited using magnetic tweezers.

PubMed

Hosu, Basarab G; Sun, Mingzhai; Marga, Françoise; Grandbois, Michel; Forgacs, Gabor

2007-04-19

Membrane nanotubes, under physiological conditions, typically form en masse. We employed magnetic tweezers (MTW) to extract tethers from human brain tumor cells and compared their biophysical properties with tethers extracted after disruption of the cytoskeleton and from a strongly differing cell type, Chinese hamster ovary cells. In this method, the constant force produced with the MTW is transduced to cells through super-paramagnetic beads attached to the cell membrane. Multiple sudden jumps in bead velocity were manifest in the recorded bead displacement-time profiles. These discrete events were interpreted as successive ruptures of individual tethers. Observation with scanning electron microscopy supported the simultaneous existence of multiple tethers. The physical characteristics, in particular, the number and viscoelastic properties of the extracted tethers were determined from the analytic fit to bead trajectories, provided by a standard model of viscoelasticity. Comparison of tethers formed with MTW and atomic force microscopy (AFM), a technique where the cantilever-force transducer is moved at constant velocity, revealed significant differences in the two methods of tether formation. Our findings imply that extreme care must be used to interpret the outcome of tether pulling experiments performed with single molecular techniques (MTW, AFM, optical tweezers, etc). First, the different methods may be testing distinct membrane structures with distinct properties. Second, as soon as a true cell membrane (as opposed to that of a vesicle) can attach to a substrate, upon pulling on it, multiple nonspecific membrane tethers may be generated. Therefore, under physiological conditions, distinguishing between tethers formed through specific and nonspecific interactions is highly nontrivial if at all possible.

Eukaryotic membrane tethers revisited using magnetic tweezers

NASA Astrophysics Data System (ADS)

Hosu, Basarab G.; Sun, Mingzhai; Marga, Françoise; Grandbois, Michel; Forgacs, Gabor

2007-06-01

Membrane nanotubes, under physiological conditions, typically form en masse. We employed magnetic tweezers (MTW) to extract tethers from human brain tumor cells and compared their biophysical properties with tethers extracted after disruption of the cytoskeleton and from a strongly differing cell type, Chinese hamster ovary cells. In this method, the constant force produced with the MTW is transduced to cells through super-paramagnetic beads attached to the cell membrane. Multiple sudden jumps in bead velocity were manifest in the recorded bead displacement-time profiles. These discrete events were interpreted as successive ruptures of individual tethers. Observation with scanning electron microscopy supported the simultaneous existence of multiple tethers. The physical characteristics, in particular, the number and viscoelastic properties of the extracted tethers were determined from the analytic fit to bead trajectories, provided by a standard model of viscoelasticity. Comparison of tethers formed with MTW and atomic force microscopy (AFM), a technique where the cantilever-force transducer is moved at constant velocity, revealed significant differences in the two methods of tether formation. Our findings imply that extreme care must be used to interpret the outcome of tether pulling experiments performed with single molecular techniques (MTW, AFM, optical tweezers, etc). First, the different methods may be testing distinct membrane structures with distinct properties. Second, as soon as a true cell membrane (as opposed to that of a vesicle) can attach to a substrate, upon pulling on it, multiple nonspecific membrane tethers may be generated. Therefore, under physiological conditions, distinguishing between tethers formed through specific and nonspecific interactions is highly nontrivial if at all possible.

Purkinje cells signal hand shape and grasp force during reach-to-grasp in the monkey.

PubMed

Mason, Carolyn R; Hendrix, Claudia M; Ebner, Timothy J

2006-01-01

The cerebellar cortex and nuclei play important roles in the learning, planning, and execution of reach-to-grasp and prehensile movements. However, few studies have investigated the signals carried by cerebellar neurons during reach-to-grasp, particularly signals relating to target object properties, hand shape, and grasp force. In this study, the simple spike discharge of 77 Purkinje cells was recorded as two rhesus monkeys reached and grasped 16 objects. The objects varied systematically in volume, shape, and orientation and each was grasped at five different force levels. Linear multiple regression analyses showed the simple spike discharge was significantly modulated in relation to objects and force levels. Object related modulation occurred preferentially during reach or early in the grasp and was linearly related to grasp aperture. The simple spike discharge was positively correlated with grasp force during both the reach and the grasp. There was no significant interaction between object and grasp force modulation, supporting previous kinematic findings that grasp kinematics and force are signaled independently. Singular value decomposition (SVD) was used to quantify the temporal patterns in the simple spike discharge. Most cells had a predominant discharge pattern that remained relatively constant across object grasp dimensions and force levels. A single predominant simple spike discharge pattern that spans reach and grasp and accounts for most of the variation (>60%) is consistent with the concept that the cerebellum is involved with synergies underlying prehension. Therefore Purkinje cells are involved with the signaling of prehension, providing independent signals for hand shaping and grasp force.

Deconstructing Free Energies in the Law of Matching Water Affinities.

PubMed

Shi, Yu; Beck, Thomas

2017-03-09

The law of matching water affinities (LMWA) is explored in classical molecular dynamics simulations of several alkali halide ion pairs, spanning the size range from small kosmotropes to large chaotropes. The ion-ion potentials of mean force (PMFs) are computed using three methods: the local molecular field theory (LMFT), the weighted histogram analysis method (WHAM), and integration of the average force. All three methods produce the same total PMF for a given ion pair. In addition, LMFT-based partitioning into van der Waals and local and far-field electrostatic free energies and assessment of the enthalpic, entropic, and ion-water components yield insights into the origins of the observed free energy profiles in water. The results highlight the importance of local electrostatic interactions in determining the shape of the PMFs, while longer-ranged interactions enhance the overall ion-ion attraction, as expected in a dielectric continuum model. The association equilibrium constants are estimated from the smooth WHAM curves and compared to available experimental conductance data. By examining the variations in the average hydration numbers of ions with ion-ion distance, a correlation of the water structure in the hydration shells with the free energy features is found.

Viscous constraints on predator:food size ratios in microscale feeding

NASA Astrophysics Data System (ADS)

Jabbarzadeh, Mehdi; Fu, Henry

2014-11-01

Small organisms such as protists or copepods may try to capture food by manipulating food with cilia, limbs, or feeding appendages. At these small scales, viscous flow may complicate the ability of a feeding appendage to closely approach a food particle. As a simplified but tractable model of such feeding approach, we consider the problem of two spheres approaching in a Stokes fluid. The first ``feeding'' sphere, which represents a body part or feeding appendage, is pushed with a constant force towards a force-free ``food'' sphere. When the feeding sphere reaches within a cutoff distance of the food sphere we assume that nonhydrodynamic interactions lead to capture. We examine approach for a range of size ratios between the feeding and food sphere. To investigate the approach efficiency, we examine the time required for the feeding sphere to capture the food sphere, as well as how far the feeding sphere must move before it captures the food sphere. We also examine the effect of varying the cutoff distance for capture. We find that hydrodynamic interactions strongly affect the results when the size of the spheres is comparable. We describe what relative sizes between feeding sphere and food particles may be most effective for food capture.

MDM2–MDM4 molecular interaction investigated by atomic force spectroscopy and surface plasmon resonance

PubMed Central

Moscetti, Ilaria; Teveroni, Emanuela; Moretti, Fabiola; Bizzarri, Anna Rita; Cannistraro, Salvatore

2016-01-01

Murine double minute 2 (MDM2) and 4 (MDM4) are known as the main negative regulators of p53, a tumor suppressor. They are able to form heterodimers that are much more effective in the downregulation of p53. Therefore, the MDM2–MDM4 complex could be a target for promising therapeutic restoration of p53 function. To this aim, a deeper understanding of the molecular mechanisms underlining the heterodimerization is needed. The kinetic and thermodynamic characterization of the MDM2–MDM4 complex was performed with two complementary approaches: atomic force spectroscopy and surface plasmon resonance. Both techniques revealed an equilibrium dissociation constant (KD) in the micromolar range for the MDM2–MDM4 heterodimer, similar to related complexes involved in the p53 network. Furthermore, the MDM2–MDM4 complex is characterized by a relatively high free energy, through a single energy barrier, and by a lifetime in the order of tens of seconds. New insights into the MDM2–MDM4 interaction could be highly important for developing innovative anticancer drugs focused on p53 reactivation. PMID:27621617

Ligand- and receptor-based docking with LiBELa

NASA Astrophysics Data System (ADS)

dos Santos Muniz, Heloisa; Nascimento, Alessandro S.

2015-08-01

Methodologies on molecular docking are constantly improving. The problem consists on finding an optimal interplay between the computational cost and a satisfactory physical description of ligand-receptor interaction. In pursuit of an advance in current methods we developed a mixed docking approach combining ligand- and receptor-based strategies in a docking engine, where tridimensional descriptors for shape and charge distribution of a reference ligand guide the initial placement of the docking molecule and an interaction energy-based global minimization follows. This hybrid docking was evaluated with soft-core and force field potentials taking into account ligand pose and scoring. Our approach was found to be competitive to a purely receptor-based dock resulting in improved logAUC values when evaluated with DUD and DUD-E. Furthermore, the smoothed potential as evaluated here, was not advantageous when ligand binding poses were compared to experimentally determined conformations. In conclusion we show that a combination of ligand- and receptor-based strategy docking with a force field energy model results in good reproduction of binding poses and enrichment of active molecules against decoys. This strategy is implemented in our tool, LiBELa, available to the scientific community.

Characterization of amyloidogenesis of hen egg lysozyme in concentrated ethanol solution

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

Holley, Mikel; Eginton, Chris; Schaefer, David

We show that hen egg white lysozyme [HEWL] reproducibly forms amyloid fibrils in 80% ethanol at 22 deg. C with constant agitation. Fibril formation occurs over a time course of approximately 30 days, displays polymerization nucleation kinetics, and demonstrates a marked decrease in {alpha}-helical structure. Seeding with as little as 0.05% v/v of fibrils cleaved into smaller seed fragments by sonication abolishes the lag phase. Thioflavin T assays confirm the amyloid nature of the fibrils. Atomic force microscopy reveals unbranched amyloid fibrils with lengths varying between 1 and 3 {mu}m and heights ranging from 6-12 nm. The formation of amyloidmore » fibrils in predominantly organic solvents demonstrates that the basic principles guiding fibril formation arise from interactions of the peptide backbone rather than from interactions between the amino acid side chains.« less

A New Method of Comparing Forcing Agents in Climate Models

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

Kravitz, Benjamin S.; MacMartin, Douglas; Rasch, Philip J.

We describe a new method of comparing different climate forcing agents (e.g., CO2, CH4, and solar irradiance) that avoids many of the ambiguities introduced by temperature-related climate feedbacks. This is achieved by introducing an explicit feedback loop external to the climate model that adjusts one forcing agent to balance another while keeping global mean surface temperature constant. Compared to current approaches, this method has two main advantages: (i) the need to define radiative forcing is bypassed and (ii) by maintaining roughly constant global mean temperature, the effects of state dependence on internal feedback strengths are minimized. We demonstrate this approachmore » for several different forcing agents and derive the relationships between these forcing agents in two climate models; comparisons between forcing agents are highly linear in concordance with predicted functional forms. Transitivity of the relationships between the forcing agents appears to hold within a wide range of forcing. The relationships between the forcing agents obtained from this method are consistent across both models but differ from relationships that would be obtained from calculations of radiative forcing, highlighting the importance of controlling for surface temperature feedback effects when separating radiative forcing and climate response.« less

Perpendicular diffusion of a dilute beam of charged particles in the PK-4 dusty plasma

NASA Astrophysics Data System (ADS)

Liu, Bin; Goree, John

2015-09-01

We study the random walk of a dilute beam of projectile dust particles that drift through a target dusty plasma. This random walk is a diffusion that occurs mainly due to Coulomb collisions with target particles that have a different size. In the direction parallel to the drift, projectiles exhibit mobility-limited motion with a constant average velocity. We use a 3D molecular dynamics (MD) simulation of the dust particle motion to determine the diffusion and mobility coefficients for the dilute beam. The dust particles are assumed to interact with a shielded Coulomb repulsion. They also experience gas drag. The beam particles are driven by a prescribed net force that is not applied to the target particles; in the experiments this net force is due to an imbalance of the electric and ion drag forces. This simulation is motivated by microgravity experiments, with the expectation that the scattering of projectiles studied here will be observed in upcoming PK-4 experiments on the International Space Station. Supported by NASA and DOE.

Laser Cooling for Heavy-Ion Fusion (HIF)

NASA Astrophysics Data System (ADS)

Ho, D. D.-M.; Brandon, S.; Lee, Y.

1997-05-01

A critical requirement for HIF is the ability to focus space-charge dominated beams onto a millimeter-size spot. However, chromatic aberration can result in a substantial fraction of the beam ions falling outside the spot radius. Because of the space-charge force, correcting the chromatic aberration using sextupoles is impractical. Success in laser cooling of low-current ion beams in storage rings leads us to explore the application of laser cooling to HIF. Basic scheme: After the beams have been accelerated to the desired energy by the recirculating induction linac, we let the beams coast around at constant energy. For efficient interaction between the laser and the beam ions, we use Ba+ beams. We use two lasers to pump the transitions in the Ba+ for generating the laser force FL. There is also an auxiliary force Fa, which is in the opposition direction of FL, provided by the induction cores. The momentum spread along the beam can be compressed by FL and Fa. We will present preliminary PIC simulations using the PIC code CONDOR. Potential difficulties caused by velocity space instabilities will be discussed.

Analysis of Stress in Steel and Concrete in Cfst Push-Out Test Samples

NASA Astrophysics Data System (ADS)

Grzeszykowski, Bartosz; Szadkowska, Magdalena; Szmigiera, Elżbieta

2017-09-01

The paper presents the analysis of stress in steel and concrete in CFST composite elements subjected to push-out tests. Two analytical models of stress distribution are presented. The bond at the interface between steel and concrete in the initial phase of the push-out test is provided by the adhesion. Until the force reach a certain value, the slip between both materials does not occur or it is negligibly small, what ensures full composite action of the specimen. In the first analytical model the full bond between both materials was assumed. This model allows to estimate value of the force for which the local loss of adhesion in given cross section begins. In the second model it was assumed that the bond stress distribution is constant along the shear transfer length of the specimen. Based on that the formulas for triangle distribution of stress in steel and concrete for the maximum push-out force were derived and compared with the experimental results. Both models can be used to better understand the mechanisms of interaction between steel and concrete in composite steel-concrete columns.

Equilibrium muscle cross-bridge behavior. Theoretical considerations.

PubMed Central

Schoenberg, M

1985-01-01

We have developed a model for the equilibrium attachment and detachment of myosin cross-bridges to actin that takes into account the possibility that a given cross-bridge can bind to one of a number of actin monomers, as seems likely, rather than to a site on only a single actin monomer, as is often assumed. The behavior of this multiple site model in response to constant velocity, as well as instantaneous stretches, was studied and the influence of system parameters on the force response explored. It was found that in the multiple site model the detachment rate constant has considerably greater influence on the mechanical response than the attachment rate constant. It is shown that one can obtain information about the detachment rate constants either by examining the relationship between the apparent stiffness and duration of stretch for constant velocity stretches or by examining the force-decay rate constants following an instantaneous stretch. The main effect of the attachment rate constant is to scale the mechanical response by influencing the number of attached cross-bridges. The significance of the modeling for the interpretation of experimental results is discussed. PMID:4041539

Estimating Colloidal Contact Model Parameters Using Quasi-Static Compression Simulations.

PubMed

Bürger, Vincent; Briesen, Heiko

2016-10-05

For colloidal particles interacting in suspensions, clusters, or gels, contact models should attempt to include all physical phenomena experimentally observed. One critical point when formulating a contact model is to ensure that the interaction parameters can be easily obtained from experiments. Experimental determinations of contact parameters for particles either are based on bulk measurements for simulations on the macroscopic scale or require elaborate setups for obtaining tangential parameters such as using atomic force microscopy. However, on the colloidal scale, a simple method is required to obtain all interaction parameters simultaneously. This work demonstrates that quasi-static compression of a fractal-like particle network provides all the necessary information to obtain particle interaction parameters using a simple spring-based contact model. These springs provide resistances against all degrees of freedom associated with two-particle interactions, and include critical forces or moments where such springs break, indicating a bond-breakage event. A position-based cost function is introduced to show the identifiability of the two-particle contact parameters, and a discrete, nonlinear, and non-gradient-based global optimization method (simplex with simulated annealing, SIMPSA) is used to minimize the cost function calculated from deviations of particle positions. Results show that, in principle, all necessary contact parameters for an arbitrary particle network can be identified, although numerical efficiency as well as experimental noise must be addressed when applying this method. Such an approach lays the groundwork for identifying particle-contact parameters from a position-based particle analysis for a colloidal system using just one experiment. Spring constants also directly influence the time step of the discrete-element method, and a detailed knowledge of all necessary interaction parameters will help to improve the efficiency of colloidal particle simulations.

Fast optimization algorithms and the cosmological constant

NASA Astrophysics Data System (ADS)

Bao, Ning; Bousso, Raphael; Jordan, Stephen; Lackey, Brad

2017-11-01

Denef and Douglas have observed that in certain landscape models the problem of finding small values of the cosmological constant is a large instance of a problem that is hard for the complexity class NP (Nondeterministic Polynomial-time). The number of elementary operations (quantum gates) needed to solve this problem by brute force search exceeds the estimated computational capacity of the observable Universe. Here we describe a way out of this puzzling circumstance: despite being NP-hard, the problem of finding a small cosmological constant can be attacked by more sophisticated algorithms whose performance vastly exceeds brute force search. In fact, in some parameter regimes the average-case complexity is polynomial. We demonstrate this by explicitly finding a cosmological constant of order 10-120 in a randomly generated 1 09-dimensional Arkani-Hamed-Dimopoulos-Kachru landscape.

Active colloids in the context of chemical kinetics

NASA Astrophysics Data System (ADS)

Oshanin, G.; Popescu, M. N.; Dietrich, S.

2017-03-01

We study a mesoscopic model of a chemically active colloidal particle which on certain parts of its surface promotes chemical reactions in the surrounding solution. For reasons of simplicity and conceptual clarity, we focus on the case in which only electrically neutral species are present in the solution and on chemical reactions which are described by first order kinetics. Within a self-consistent approach we explicitly determine the steady state product and reactant number density fields around the colloid as functionals of the interaction potentials of the various molecular species in solution with the colloid. By using a reciprocal theorem, this allows us to compute and to interpret—in a transparent way in terms of the classical Smoluchowski theory of chemical kinetics—the external force needed to keep such a catalytically active colloid at rest (stall force) or, equivalently, the corresponding velocity of the colloid if it is free to move. We use the particular case of triangular-well interaction potentials as a benchmark example for applying the general theoretical framework developed here. For this latter case, we derive explicit expressions for the dependences of the quantities of interest on the diffusion coefficients of the chemical species, the reaction rate constant, the coverage by catalyst, the size of the colloid, as well as on the parameters of the interaction potentials. These expressions provide a detailed picture of the phenomenology associated with catalytically-active colloids and self-diffusiophoresis.

Nonlocal interactions in hydrodynamic turbulence at high Reynolds numbers: the slow emergence of scaling laws.

PubMed

Mininni, P D; Alexakis, A; Pouquet, A

2008-03-01

We analyze the data stemming from a forced incompressible hydrodynamic simulation on a grid of 2048(3) regularly spaced points, with a Taylor Reynolds number of R(lambda) ~ 1300. The forcing is given by the Taylor-Green vortex, which shares similarities with the von Kàrmàn flow used in several laboratory experiments; the computation is run for ten turnover times in the turbulent steady state. At this Reynolds number the anisotropic large scale flow pattern, the inertial range, the bottleneck, and the dissipative range are clearly visible, thus providing a good test case for the study of turbulence as it appears in nature. Triadic interactions, the locality of energy fluxes, and longitudinal structure functions of the velocity increments are computed. A comparison with runs at lower Reynolds numbers is performed and shows the emergence of scaling laws for the relative amplitude of local and nonlocal interactions in spectral space. Furthermore, the scaling of the Kolmogorov constant, and of skewness and flatness of velocity increments is consistent with previous experimental results. The accumulation of energy in the small scales associated with the bottleneck seems to occur on a span of wave numbers that is independent of the Reynolds number, possibly ruling out an inertial range explanation for it. Finally, intermittency exponents seem to depart from standard models at high R(lambda), leaving the interpretation of intermittency an open problem.

Binding analysis of carbon nanoparticles to human immunoglobulin G: Elucidation of the cytotoxicity of CNPs and perturbation of immunoglobulin conformations

NASA Astrophysics Data System (ADS)

Zhang, Shengrui; Yang, Haitao; Ji, Xiaohui; Wang, Qin

2016-02-01

The chemical compositions, sizes and fluorescent properties of synthesized carbon nanoparticles (CNPs) were characterized. Escherichia coli (E. coli) cells were used as a model to study the cytotoxicity of CNPs, and the results of the cellular uptake of CNPs yielded excellent results: the CNPs demonstrated good biocompatibility and were non-toxic to the growth of the E. coli cells. Moreover, to assess the potential toxicity of CNPs to human health, the binding behavior of CNPs with human immunoglobulin G (HIgG) was examined by fluorescence quenching spectroscopy, synchronous fluorescence spectroscopy and circular dichroism spectroscopy under physiological conditions. The fluorescence quenching constants and parameters for the interaction at different temperatures had been calculated according to Scatchard. The thermodynamic parameters, such as enthalpy change (ΔH), entropy change (ΔS) and free energy change (ΔG), were calculated, and the results indicated strong static quenching and showed that van der Waals forces, hydrogen bonds and hydrophobic interactions were the predominant intermolecular forces stabilizing the CNP-HIgG complex. Synchronous fluorescence and circular dichroism spectra provided information regarding the conformational alteration of HIgG in the presence of CNPs. These findings help to characterize the interactions between CNPs and HIgG, which may clarify the potential risks and undesirable health effects of CNPs, as well as the related cellular trafficking and systemic translocation.

Investigation on interaction between Ligupurpuroside A and pepsin by spectroscopic and docking methods.

PubMed

Shen, Liangliang; Xu, Hong; Huang, Fengwen; Li, Yi; Xiao, Huafeng; Yang, Zhen; Hu, Zhangli; He, Zhendan; Zeng, Zheling; Li, Yinong

2015-01-25

Ligupurpuroside A is one of the major glycoside in Ku-Din-Cha, a type of Chinese functional tea. In order to better understand its digestion and metabolism in humans, the interaction between Ligupurpuroside A and pepsin has been investigated by fluorescence spectra, UV-vis absorption spectra and synchronous fluorescence spectra along with molecular docking method. The fluorescence experiments indicate that Ligupurpuroside A can effectively quench the intrinsic fluorescence of pepsin through a combined quenching way at the low concentration of Ligupurpuroside A, and a static quenching procedure at the high concentration. The binding constant, binding sites of Ligupurpuroside A with pepsin have been calculated. The thermodynamic analysis suggests that non-covalent reactions, including electrostatic force, hydrophobic interaction and hydrogen bond are the main forces stabilizing the complex. According to the Förster's non-radiation energy transfer theory, the binding distance between pepsin and Ligupurpuroside A was calculated to be 3.15 nm, which implies that energy transfer occurs between pepsin and Ligupurpuroside A. Conformation change of pepsin was observed from UV-vis absorption spectra and synchronous fluorescence spectra under experimental conditions. In addition, all these experimental results have been validated by the protein-ligand docking studies which show that Ligupurpuroside A is located in the cleft between the domains of pepsin. Copyright © 2014 Elsevier B.V. All rights reserved.

Forced-Unfolding and Force-Quench Refolding of RNA Hairpins

PubMed Central

Hyeon, Changbong; Thirumalai, D.

2006-01-01

Nanomanipulation of individual RNA molecules, using laser optical tweezers, has made it possible to infer the major features of their energy landscape. Time-dependent mechanical unfolding trajectories, measured at a constant stretching force (fS) of simple RNA structures (hairpins and three-helix junctions) sandwiched between RNA/DNA hybrid handles show that they unfold in a reversible all-or-none manner. To provide a molecular interpretation of the experiments we use a general coarse-grained off-lattice Gō-like model, in which each nucleotide is represented using three interaction sites. Using the coarse-grained model we have explored forced-unfolding of RNA hairpin as a function of fS and the loading rate (rf). The simulations and theoretical analysis have been done both with and without the handles that are explicitly modeled by semiflexible polymer chains. The mechanisms and timescales for denaturation by temperature jump and mechanical unfolding are vastly different. The directed perturbation of the native state by fS results in a sequential unfolding of the hairpin starting from their ends, whereas thermal denaturation occurs stochastically. From the dependence of the unfolding rates on rf and fS we show that the position of the unfolding transition state is not a constant but moves dramatically as either rf or fS is changed. The transition-state movements are interpreted by adopting the Hammond postulate for forced-unfolding. Forced-unfolding simulations of RNA, with handles attached to the two ends, show that the value of the unfolding force increases (especially at high pulling speeds) as the length of the handles increases. The pathways for refolding of RNA from stretched initial conformation, upon quenching fS to the quench force fQ, are highly heterogeneous. The refolding times, upon force-quench, are at least an order-of-magnitude greater than those obtained by temperature-quench. The long fQ-dependent refolding times starting from fully stretched states are analyzed using a model that accounts for the microscopic steps in the rate-limiting step, which involves the trans to gauche transitions of the dihedral angles in the GAAA tetraloop. The simulations with explicit molecular model for the handles show that the dynamics of force-quench refolding is strongly dependent on the interplay of their contour length and persistence length and the RNA persistence length. Using the generality of our results, we also make a number of precise experimentally testable predictions. PMID:16473903

Interfacial force field characterization of a constrained vapor bubble thermosyphon using IAI

NASA Technical Reports Server (NTRS)

Dasgupta, Sunando; Plawsky, Joel L.; Wayner, Peter C., Jr.

1994-01-01

The isothermal profiles of the extended meniscus in a quartz cuvette were measured in a gravitational field using IAI (image analyzing interferometer) which is based on computer enhanced video microscopy of the naturally occurring interference fringes. The experimental results for heptane and pentane menisci were analyzed using the extended Young-Laplace Equation. These isothermal results characterized the interfacial force field in-situ at the start of the heat transfer experiments by quantifying the dispersion constant for the specific liquid-solid system. The experimentally obtained values of the disjoining pressures and the dispersion constants are compared to the subsequent non-isothermal experiments because one of the major variables in the heat sink capability of the CVBT is the dispersion constant. In all previous studies of micro heat pipes the value of the dispersion constant has been 'guesstimated'. The major advantages of the current glass cell is the ability to view the extended meniscus at all times. Experimentally, we find that the extended Young-Laplace Equation is an excellent model for for the force field at the solid-liquid vapor interfaces.

Effect of genome sequence on the force-induced unzipping of a DNA molecule.

PubMed

Singh, N; Singh, Y

2006-02-01

We considered a dsDNA polymer in which distribution of bases are random at the base pair level but ordered at a length of 18 base pairs and calculated its force elongation behaviour in the constant extension ensemble. The unzipping force F(y) vs. extension y is found to have a series of maxima and minima. By changing base pairs at selected places in the molecule we calculated the change in F(y) curve and found that the change in the value of force is of the order of few pN and the range of the effect depending on the temperature, can spread over several base pairs. We have also discussed briefly how to calculate in the constant force ensemble a pause or a jump in the extension-time curve from the knowledge of F(y).

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.

Upper Limb Asymmetry in the Sense of Effort Is Dependent on Force Level

PubMed Central

Mitchell, Mark; Martin, Bernard J.; Adamo, Diane E.

2017-01-01

Previous studies have shown that asymmetries in upper limb sensorimotor function are dependent on the source of sensory and motor information, hand preference and differences in hand strength. Further, the utilization of sensory and motor information and the mode of control of force may differ between the right hand/left hemisphere and left hand/right hemisphere systems. To more clearly understand the unique contribution of hand strength and intrinsic differences to the control of grasp force, we investigated hand/hemisphere differences when the source of force information was encoded at two different force levels corresponding to a 20 and 70% maximum voluntary contraction or the right and left hand of each participant. Eleven, adult males who demonstrated a stronger right than left maximum grasp force were requested to match a right or left hand 20 or 70% maximal voluntary contraction reference force with the opposite hand. During the matching task, visual feedback corresponding to the production of the reference force was available and then removed when the contralateral hand performed the match. The matching relative force error was significantly different between hands for the 70% MVC reference force but not for the 20% MVC reference force. Directional asymmetries, quantified as the matching force constant error, showed right hand overshoots and left undershoots were force dependent and primarily due to greater undershoots when matching with the left hand the right hand reference force. Findings further suggest that the interaction between internal sources of information, such as efferent copy and proprioception, as well as hand strength differences appear to be hand/hemisphere system dependent. Investigations of force matching tasks under conditions whereby force level is varied and visual feedback of the reference force is available provides critical baseline information for building effective interventions for asymmetric (stroke-related, Parkinson’s Disease) and symmetric (Amyotrophic Lateral Sclerosis) upper limb recovery of neurological conditions where the various sources of sensory – motor information have been significantly altered by the disease process. PMID:28491047

Upper Limb Asymmetry in the Sense of Effort Is Dependent on Force Level.

PubMed

Mitchell, Mark; Martin, Bernard J; Adamo, Diane E

2017-01-01

Previous studies have shown that asymmetries in upper limb sensorimotor function are dependent on the source of sensory and motor information, hand preference and differences in hand strength. Further, the utilization of sensory and motor information and the mode of control of force may differ between the right hand/left hemisphere and left hand/right hemisphere systems. To more clearly understand the unique contribution of hand strength and intrinsic differences to the control of grasp force, we investigated hand/hemisphere differences when the source of force information was encoded at two different force levels corresponding to a 20 and 70% maximum voluntary contraction or the right and left hand of each participant. Eleven, adult males who demonstrated a stronger right than left maximum grasp force were requested to match a right or left hand 20 or 70% maximal voluntary contraction reference force with the opposite hand. During the matching task, visual feedback corresponding to the production of the reference force was available and then removed when the contralateral hand performed the match. The matching relative force error was significantly different between hands for the 70% MVC reference force but not for the 20% MVC reference force. Directional asymmetries, quantified as the matching force constant error, showed right hand overshoots and left undershoots were force dependent and primarily due to greater undershoots when matching with the left hand the right hand reference force. Findings further suggest that the interaction between internal sources of information, such as efferent copy and proprioception, as well as hand strength differences appear to be hand/hemisphere system dependent. Investigations of force matching tasks under conditions whereby force level is varied and visual feedback of the reference force is available provides critical baseline information for building effective interventions for asymmetric (stroke-related, Parkinson's Disease) and symmetric (Amyotrophic Lateral Sclerosis) upper limb recovery of neurological conditions where the various sources of sensory - motor information have been significantly altered by the disease process.

BTX-A has notable effects contradicting some treatment aims in the rat triceps surae compartment, which are not confined to the muscles injected.

PubMed

Yucesoy, Can A; Ateş, Filiz

2018-01-03

Botulinum toxin type-A (BTX-A) is widely used in treating gastrocnemius medial (GM) and lateral (GL) muscles in cerebral palsy to improve joint motion. However, recent animal experiments indicate inferior BTX-A effects beyond the injected muscle. The goal was to test the following hypotheses in a rat model. (1) BTX-A injected into the GM and GL does not spread into the soleus (SOL), and muscles exposed show (2) a wider length range of force exertion (L range ), (3) reduced passive forces and (4) no intermuscular interaction effects. Confirming them was considered to indicate BTX-A effects in agreement with the treatment aims and confined to the target muscles. Two groups of Wistar rats were tested: Control (no BTX-A injected) and BTX (0.1 units of BTX-A were injected to the GM and GL, each). GM-GL and SOL muscle distal isometric forces were measured after GM-GL lengthening (condition-1, in which SOL length was kept constant) and with added SOL lengthening (condition-2). Five-days post, BTX-A injection caused significant effects: (1) all muscles showed force drops (minimally by 45%) indicating spread into the SOL. (2) L range of GM-GL (conditions-1 and 2) and SOL (condition-2) decreased (up to 25%). (3) Passive forces showed no change (condition-1) or opposite-coupled changes for the GM-GL (decrease by 26.6%) and SOL (increase by 25.4%) (condition-2). Intramuscular connective tissues of all muscles increased. (4) Intermuscular interactions affected BTX-A effects (e.g., GM-GL force drop increased by 48.7% in condition-2 vs. 1). Rejected hypotheses indicate complex widespread BTX-A effects contradicting some treatment aims, hence clinical testing. Copyright © 2017 Elsevier Ltd. All rights reserved.

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

Peng, Hua; College of Physics and Optoelectronics, Taiyuan University of Technology, Taiyuan 030024; Kioussis, Nicholas, E-mail: nick.kioussis@csun.edu

Using ab initio based calculations, we have calculated the intrinsic lattice thermal conductivity of chiral tellurium. We show that the interplay between the strong covalent intrachain and weak van der Waals interchain interactions gives rise to the phonon band gap between the lower and higher optical phonon branches. The underlying mechanism of the large anisotropy of the thermal conductivity is the anisotropy of the phonon group velocities and of the anharmonic interatomic force constants (IFCs), where large interchain anharmonic IFCs are associated with the lone electron pairs. We predict that tellurium has a large three-phonon scattering phase space that resultsmore » in low thermal conductivity. The thermal conductivity anisotropy decreases under applied hydrostatic pressure.« less

Formation of Electron Strings in Narrow Band Polar Semiconductors

NASA Astrophysics Data System (ADS)

Kusmartsev, F. V.

2000-01-01

We show that linear electron strings may arise in polar semiconductors. A single string consists of M spinless fermions trapped by an extended polarization well of a cigar shape. Inside the string the particles are free although they interact with each other via Coulomb forces. The strings arise as a result of an electronic phase separation associated with an instability of small adiabatic polarons. We have found the length of the string which depends on dielectric constants of semiconductors. The appearance of these electron strings may have an impact on the effect of stripe formation observed in a variety of high- Tc experiments.

The nature of cation-pi binding: interactions between tetramethylammonium ion and benzene in aqueous solution.

PubMed Central

Gao, J; Chou, L W; Auerbach, A

1993-01-01

A combined quantum mechanical and molecular mechanical Monte Carlo simulation method was used to determine the free energy of binding between tetramethylammonium ion (TMA+) and benzene in water. The computed free energy as a function of distance (the potential of mean force) has two minima that represent contact and solvent-separated complexes. These species are separated by a broad barrier of about 3 kJ/mol. The results are in good accord with experimental data and suggest that TMA+ binds to benzene more favorably than to chloride ion, with an association constant of about 0.8 M-1. Images FIGURE 2 PMID:8369448

Spatially resolved quantitative mapping of thermomechanical properties and phase transition temperatures using scanning probe microscopy

DOEpatents

Jesse, Stephen; Kalinin, Sergei V; Nikiforov, Maxim P

2013-07-09

An approach for the thermomechanical characterization of phase transitions in polymeric materials (polyethyleneterephthalate) by band excitation acoustic force microscopy is developed. This methodology allows the independent measurement of resonance frequency, Q factor, and oscillation amplitude of a tip-surface contact area as a function of tip temperature, from which the thermal evolution of tip-surface spring constant and mechanical dissipation can be extracted. A heating protocol maintained a constant tip-surface contact area and constant contact force, thereby allowing for reproducible measurements and quantitative extraction of material properties including temperature dependence of indentation-based elastic and loss moduli.

Spring Constants for Stacks of Curved Leaves of Pyrolytic Boron Nitride

NASA Technical Reports Server (NTRS)

Kaforey, M. L.; Deeb, C. W.; Matthiesen, D. H.

1999-01-01

Stacks of curved leaves of pyrolytic boron nitride (PBN) were deflected and the force versus deflection data was recorded. From this data, the spring constant for a given spring geometry (radius of curvature of a leaf, width of a leaf, thickness of a leaf, and number of leaves in the stack) was determined. These experiments were performed at room temperature, 500 C and 1000 C. However, temperature was not found to affect the spring constant. The measured values were generally within one order of magnitude of predictions made using a previously derived equation for a simply supported cylindrical section with a line force at the center.

Biophysical study on the interaction of ceftriaxone sodium with bovine serum albumin using spectroscopic methods.

PubMed

Pan, Jiongwei; Ye, Zaiting; Cai, Xiaoping; Wang, Liangxing; Cao, Zhuo

2012-12-01

The interaction of ceftriaxone sodium (CS), a cephalosporin antibiotic, with the major transport protein, bovine serum albumin (BSA), was investigated using different spectroscopic techniques such as fluorescence, circular dichroism (CD), and UV-vis spectroscopy. Values of binding parameters for BSA-CS interaction in terms of binding constant and number of binding sides were found to be 9.00 × 10(3), 3.24 × 10(3), and 2.30 × 10(3) M(-1) at 281, 301, and 321 K, respectively. Thermodynamic analysis of the binding data obtained at different temperatures showed that the binding process was spontaneous and was primarily mediated by van der Waals force or hydrogen bonding. CS binding to BSA caused secondary structural alterations in the protein as revealed by CD results. The distance between CS and Trp of BSA was determined as 3.23 nm according to the Förster resonance energy transfer theory. © 2012 Wiley Periodicals, Inc.

A study of the interaction between malachite green and lysozyme by steady-state fluorescence.

PubMed

Ding, Fei; Liu, Wei; Liu, Feng; Li, Zhi-Yuan; Sun, Ying

2009-09-01

The interaction of a N-methylated diaminotriphenylmethane dye, malachite green, with lysozyme was investigated by fluorescence spectroscopic techniques under physiological conditions. The binding parameters have been evaluated by fluorescence quenching methods. The results revealed that malachite green caused the fluorescence quenching of lysozyme through a static quenching procedure. The thermodynamic parameters like DeltaH and DeltaS were calculated to be -15.33 kJ mol(-1) and 19.47 J mol(-1) K(-1) according to van't Hoff equation, respectively, which proves main interaction between malachite green and lysozyme is hydrophobic forces and hydrogen bond contact. The distance r between donor (lysozyme) and acceptor (malachite green) was obtained to be 3.82 nm according to Frster's theory. The results of synchronous fluorescence, UV/vis and three-dimensional fluorescence spectra showed that binding of malachite green with lysozyme can induce conformational changes in lysozyme. In addition, the effects of common ions on the constants of lysozyme-malachite green complex were also discussed.

Cooperative binding of drugs on human serum albumin

NASA Astrophysics Data System (ADS)

Varela, L. M.; Pérez-Rodríguez, M.; García, M.

In order to explain the adsorption isotherms of the amphiphilic penicillins nafcillin and cloxacillin onto human serum albumin (HSA), a cooperative multilayer adsorption model is introduced, combining the Brunauer-Emmet-Teller (BET) adsorption isotherm with an amphiphilic ionic adsorbate, whose chemical potential is derived from Guggenheim's theory. The non-cooperative model has been previously proved to qualitatively predict the measured adsorption maxima of these drugs [Varela, L. M., García, M., Pérez-Rodríguez, M., Taboada, P., Ruso, J. M., and Mosquera, V., 2001, J. chem. Phys., 114, 7682]. The surface interactions among adsorbed drug molecules are modelled in a mean-field fashion, so the chemical potential of the adsorbate is assumed to include a term proportional to the surface coverage, the constant of proportionality being the lateral interaction energy between bound molecules. The interaction energies obtained from the empirical binding isotherms are of the order of tenths of the thermal energy, therefore suggesting the principal role of van der Waals forces in the binding process.

On the Ground in Afghanistan: Counterinsurgency in Practice

DTIC Science & Technology

2012-01-01

without earning the enmity of rival factions. For Coalition forces, the political fault lines are not clear, and there is constant danger of getting drawn...Province, rival factions tried constantly to use their access to Coalition troops as leverage against their local enemies. U.S. forces had allied with...learned that it was important to maintain a light footprint in order to gain access to the population; otherwise, a team’s actions could threaten local

Structure-affinity relationship of the interaction between phenolic acids and their derivatives and β-lactoglobulin and effect on antioxidant activity.

PubMed

Wu, Simin; Zhang, Yunyue; Ren, Fazheng; Qin, Yinghui; Liu, Jiaxin; Liu, Jingwen; Wang, Qingyu; Zhang, Hao

2018-04-15

In this study, 71 phenolic acids and their derivatives were used to investigate the structure-affinity relationship of β-lactoglobulin binding, and the effect of this interaction on antioxidant activity. Based on a fluorescence quenching method, an improved mathematical model was adopted to calculate the binding constants, with a correction for the inner-filter effect. Hydroxylation at the 3-position increased the affinity of the phenolic acids for β-lactoglobulin, while hydroxylation at the 2- or 4-positions had a negative effect. Complete methylation of all hydroxy groups, except at the 3-position, enhanced the binding affinity. Replacing the hydroxy groups with methyl groups at the 2-position also had a positive effect. Hydrogen bonding was one of the binding forces for the interaction. The antioxidant activity of phenolic acid-β-lactoglobulin complexes was higher than that of phenolic acids alone. These findings provide an understanding of the structure-activity relationship of the interaction between β-lactoglobulin and phenolic acids. Copyright © 2017 Elsevier Ltd. All rights reserved.

Universality of the Berezinskii-Kosterlitz-Thouless type of phase transition in the dipolar XY-model

NASA Astrophysics Data System (ADS)

Vasiliev, A. Yu; Tarkhov, A. E.; Menshikov, L. I.; Fedichev, P. O.; Fischer, Uwe R.

2014-05-01

We investigate the nature of the phase transition occurring in a planar XY-model spin system with dipole-dipole interactions. It is demonstrated that a Berezinskii-Kosterlitz-Thouless (BKT) type of phase transition always takes place at a finite temperature separating the ordered (ferro) and the disordered (para) phases. The low-temperature phase corresponds to an ordered state with thermal fluctuations, composed of a ‘gas’ of bound vortex-antivortex pairs, which would, when considered isolated, be characterized by a constant vortex-antivortex attraction force which is due to the dipolar interaction term in the Hamiltonian. Using a topological charge model, we show that small bound pairs are easily polarized, and screen the vortex-antivortex interaction in sufficiently large pairs. Screening changes the linear attraction potential of vortices to a logarithmic one, and leads to the familiar pair dissociation mechanism of the BKT type phase transition. The topological charge model is confirmed by numerical simulations, in which we demonstrate that the transition temperature slightly increases when compared with the BKT result for short-range interactions.

Nanomechanical and thermophoretic analyses of the nucleotide-dependent interactions between the AAA + subunits of magnesium chelatase

DOE PAGES

Adams, Nathan B. P.; Vasilev, Cvetelin; Brindley, Amanda A.; ...

2016-04-30

In chlorophyll biosynthesis, the magnesium chelatase enzyme complex catalyzes the insertion of a Mg 2+ ion into protoporphyrin IX. Prior to this event, two of the three subunits, the AAA + proteins ChlI and ChlD, form a ChlID–MgATP complex. We used microscale thermophoresis to directly determine dissociation constants for the I-D subunits from Synechocystis, and to show that the formation of a ChlID–MgADP complex, mediated by the arginine finger and the sensor II domain on ChlD, is necessary for the assembly of the catalytically active ChlHID–MgATP complex. The N-terminal AAA + domain of ChlD is essential for complex formation, butmore » some stability is preserved in the absence of the C-terminal integrin domain of ChlD, particularly if the intervening polyproline linker region is retained. Single molecule force spectroscopy (SMFS) was used to determine the factors that stabilize formation of the ChlID–MgADP complex at the single molecule level; ChlD was attached to an atomic force microscope (AFM) probe in two different orientations, and the ChlI subunits were tethered to a silica surface; the probability of subunits interacting more than doubled in the presence of MgADP, and we show that the N-terminal AAA + domain of ChlD mediates this process, in agreement with the microscale thermophoresis data. Analysis of the unbinding data revealed a most probable interaction force of around 109 pN for formation of single ChlID–MgADP complexes. Finally, these experiments provide a quantitative basis for understanding the assembly and function of the Mg chelatase complex.« less

A Constant-Force Resistive Exercise Unit

NASA Technical Reports Server (NTRS)

Colosky, Paul; Ruttley, Tara

2010-01-01

A constant-force resistive exercise unit (CFREU) has been invented for use in both normal gravitational and microgravitational environments. In comparison with a typical conventional exercise machine, this CFREU weighs less and is less bulky: Whereas weight plates and associated bulky supporting structures are used to generate resistive forces in typical conventional exercise machines, they are not used in this CFREU. Instead, resistive forces are generated in this CFREU by relatively compact, lightweight mechanisms based on constant-torque springs wound on drums. Each such mechanism is contained in a module, denoted a resistive pack, that includes a shaft for making a torque connection to a cable drum. During a stroke of resistive exercise, the cable is withdrawn from the cable drum against the torque exerted by the resistance pack. The CFREU includes a housing, within which can be mounted one or more resistive pack(s). The CFREU also includes mechanisms for engaging any combination of (1) one or more resistive pack(s) and (2) one or more spring(s) within each resistive pack to obtain a desired level of resistance.

Flexible arms provide constant force for pressure switch calibration

NASA Technical Reports Server (NTRS)

Cain, D. E.; Kunz, R. W.

1966-01-01

In-place calibration of a pressure switch is provided by a system of radially oriented flexing arms which, when rotated at a known velocity, convert the centrifugal force of the arms to a linear force along the shaft. The linear force, when applied to a pressure switch diaphragm, can then be calculated.

Affinity to bovine serum albumin and anticancer activity of some new water-soluble metal Schiff base complexes

NASA Astrophysics Data System (ADS)

Asadi, Mozaffar; Asadi, Zahra; Zarei, Leila; Sadi, Somaye Barzegar; Amirghofran, Zahra

2014-12-01

Metal Schiff-base complexes show biological activity but they are usually insoluble in water so four new water-soluble metal Schiff base complexes of Na2[M(5-SO3-1,2-salben]; (5-SO3-1,2-salben denoted N,N";-bis(5-sulphosalicyliden)-1,2-diaminobenzylamine and M = Mg, Mn, Cu, Zn) were synthesized and characterized. The formation constants of the metal complexes were determined by UV-Vis absorption spectroscopy. The interaction of these complexes with bovine serum albumin (BSA) was studied by fluorescence spectroscopy. Type of quenching, binding constants, number of binding sites and binding stoichiometries were determined by fluorescence quenching method. The results showed that the mentioned complexes strongly bound to BSA. Thermodynamic parameters indicated that hydrophobic association was the major binding force and that the interaction was entropy driven and enthalpically disfavoured. The displacement experiment showed that these complexes could bind to the subdomain IIA (site I) of albumin. Furthermore the synchronous fluorescence spectra showed that the microenvironment of the tryptophan residues was not apparently changed. Based on the Förster theory of non-radiation energy transfer, the distance between the donor (Trp residues) and the acceptor metal complexes was obtained. The growth inhibitory effect of complexes toward the K562 cancer cell line was measured.

Microscopic model with temperature-dependent interactions for the free molecule and for the trigonal phase of benzil

NASA Astrophysics Data System (ADS)

Zieliński, P.; More, M.; Cochon, E.; Lefebvre, J.

1996-03-01

The molecule of benzil (diphenylethanedione, C14H10O2) has been approximated by a system of rigid segments to model the lowest-frequency part of its vibrational spectrum. The interactions of internal degrees of freedom have been described with the use of phenomenological force constants. The structure of the trigonal (P3121) phase has then been modelled by means of a temperature-dependent atom-atom potential based on thermal motions of atoms. The potential gives the correct account of the softening of an E-symmetry, zone-center mode which underlies the phase transition to the low-temperature monoclinic phase (P21). The low-frequency modes at the zone center, supposed until now to be difference overtones, have been shown to result from a coupling between internal and external degrees of freedom. A low-frequency soft mode at the point M of the zone border has been found, which explains the behavior of observed peaks in diffuse x-ray scattering experiments. The values and the temperature evolution of the effective elastic constants calculated within the model are in a very good agreement with the results of ultrasonic and Brillouin scattering data. The model has been shown insufficient in the description of dielectric and piezoelectric properties of benzil.

On Thermodiffusion and Gauge Transformations for Thermodynamic Fluxes and Driving Forces

NASA Astrophysics Data System (ADS)

Goldobin, D. S.

2017-12-01

We discuss the molecular diffusion transport in infinitely dilute liquid solutions under nonisothermal conditions. This discussion is motivated by an occurring misinterpretation of thermodynamic transport equations written in terms of chemical potential in the presence of temperature gradient. The transport equations contain the contributions owned by a gauge transformation related to the fact that chemical potential is determined up to the summand of form ( AT + B) with arbitrary constants A and B, where constant A is owned by the entropy invariance with respect to shifts by a constant value and B is owned by the potential energy invariance with respect to shifts by a constant value. The coefficients of the cross-effect terms in thermodynamic fluxes are contributed by this gauge transformation and, generally, are not the actual cross-effect physical transport coefficients. Our treatment is based on consideration of the entropy balance and suggests a promising hint for attempts of evaluation of the thermal diffusion constant from the first principles. We also discuss the impossibility of the "barodiffusion" for dilute solutions, understood in a sense of diffusion flux driven by the pressure gradient itself. When one speaks of "barodiffusion" terms in literature, these terms typically represent the drift in external potential force field (e.g., electric or gravitational fields), where in the final equations the specific force on molecules is substituted with an expression with the hydrostatic pressure gradient this external force field produces. Obviously, the interpretation of the latter as barodiffusion is fragile and may hinder the accounting for the diffusion fluxes produced by the pressure gradient itself.

Finding the Effective Mass and Spring Constant of a Force Probe from Simple Harmonic Motion

NASA Astrophysics Data System (ADS)

Greene, Nathaniel R.; Gill, Tom; Eyerly, Stephen

2016-03-01

Force probes are versatile tools in the physics lab, but their internal workings can introduce artifacts when measuring rapidly changing forces. The Dual-Range Force Sensor by Vernier (Fig. 1) uses strain gage technology to measure force, based on the bending of a beam. Strain gages along the length of the beam change resistance as the beam bends (Fig. 2). The elasticity of the beam leads to oscillations that persist after being excited by an impulsive force. How quickly the force probe freely returns to zero is thus related to the rigidity of the beam and the total mass attached to it. By varying the added mass and measuring the resulting frequency of the probe's internal free oscillations, the effective mass and spring constant of the probe's moveable parts can be found. Weighing of the probe parts and conducting a Hooke's law experiment provide static verification of these parameters. Study of the force sensor's behavior helps students to learn about damped harmonic motion, mathematical modeling, and the limitations of measuring devices.

Greenland ice sheet beyond 2100: Simulating its evolution and influence using the coupled climate-ice sheet model EC-Earth - PISM

NASA Astrophysics Data System (ADS)

Yang, S.; Christensen, J. H.; Madsen, M. S.; Ringgaard, I. M.; Petersen, R. A.; Langen, P. P.

2017-12-01

Greenland ice sheet (GrIS) is observed undergoing a rapid change in the recent decades, with an increasing area of surface melting and ablation and a speeding mass loss. Predicting the GrIS changes and their climate consequences relies on the understanding of the interaction of the GrIS with the climate system on both global and local scales, and requires climate model systems incorporating with an explicit and physically consistent ice sheet module. In this work we study the GrIS evolution and its interaction with the climate system using a fully coupled global climate model with a dynamical ice sheet model for the GrIS. The coupled model system, EC-EARTH - PISM, consisting of the atmosphere-ocean-sea ice model system EC-EARTH, and the Parallel Ice Sheet Model (PISM), has been employed for a 1400-year simulation forced by CMIP5 historical forcing from 1850 to 2005 and continued along an extended RCP8.5 scenario with the forcing peaking at 2200 and stabilized hereafter. The simulation reveals that, following the anthropogenic forcing increase, the global mean surface temperature rapidly rises about 10 °C in the 21st and 22nd century. After the forcing stops increasing after 2200, the temperature change slows down and eventually stabilizes at about 12.5 °C above the preindustrial level. In response to the climate warming, the GrIS starts losing mass slowly in the 21st century, but the ice retreat accelerates substantially after 2100 and ice mass loss continues hereafter at a constant rate of approximately 0.5 m sea level rise equivalence per 100 years, even as the warming rate gradually levels off. Ultimately the volume and extent of GrIS reduce to less than half of its preindustrial value. To understand the interaction of GrIS with the climate system, the characteristics of atmospheric and oceanic circulation in the warm climate are analyzed. The circulation patterns associated with the negative surface mass balance that leads to GrIS retreat are investigated. The impact of the simulated surface warming on the ice flow and ice dynamics is explored.

The effects of gravity on human walking: a new test of the dynamic similarity hypothesis using a predictive model.

PubMed

Raichlen, David A

2008-09-01

The dynamic similarity hypothesis (DSH) suggests that differences in animal locomotor biomechanics are due mostly to differences in size. According to the DSH, when the ratios of inertial to gravitational forces are equal between two animals that differ in size [e.g. at equal Froude numbers, where Froude = velocity2/(gravity x hip height)], their movements can be made similar by multiplying all time durations by one constant, all forces by a second constant and all linear distances by a third constant. The DSH has been generally supported by numerous comparative studies showing that as inertial forces differ (i.e. differences in the centripetal force acting on the animal due to variation in hip heights), animals walk with dynamic similarity. However, humans walking in simulated reduced gravity do not walk with dynamically similar kinematics. The simulated gravity experiments did not completely account for the effects of gravity on all body segments, and the importance of gravity in the DSH requires further examination. This study uses a kinematic model to predict the effects of gravity on human locomotion, taking into account both the effects of gravitational forces on the upper body and on the limbs. Results show that dynamic similarity is maintained in altered gravitational environments. Thus, the DSH does account for differences in the inertial forces governing locomotion (e.g. differences in hip height) as well as differences in the gravitational forces governing locomotion.

Imaginary-frequency polarizability and van der Waals force constants of two-electron atoms, with rigorous bounds

NASA Technical Reports Server (NTRS)

Glover, R. M.; Weinhold, F.

1977-01-01

Variational functionals of Braunn and Rebane (1972) for the imagery-frequency polarizability (IFP) have been generalized by the method of Gramian inequalities to give rigorous upper and lower bounds, valid even when the true (but unknown) unperturbed wavefunction must be represented by a variational approximation. Using these formulas in conjunction with flexible variational trial functions, tight error bounds are computed for the IFP and the associated two- and three-body van der Waals interaction constants of the ground 1(1S) and metastable 2(1,3S) states of He and Li(+). These bounds generally establish the ground-state properties to within a fraction of a per cent and metastable properties to within a few per cent, permitting a comparative assessment of competing theoretical methods at this level of accuracy. Unlike previous 'error bounds' for these properties, the present results have a completely a priori theoretical character, with no empirical input data.

Investigation on the interaction of Rutin with serum albumins: Insights from spectroscopic and molecular docking techniques.

PubMed

Sengupta, Priti; Sardar, Pinki Saha; Roy, Pritam; Dasgupta, Swagata; Bose, Adity

2018-06-01

The binding interaction of Rutin, a flavonoid, with model transport proteins, bovine serum albumin (BSA) and human serum albumin (HSA), were investigated using different spectroscopic techniques, such as fluorescence, time-resolved single photon counting (TCSPC) and circular dichroism (CD) spectroscopy as well as molecular docking method. The emission studies revealed that the fluorescence quenching of BSA/HSA by Rutin occurred through a simultaneous static and dynamic quenching process, and we have evaluated both the quenching constants individually. The binding constants of Rutin-BSA and Rutin-HSA system were found to be 2.14 × 10 6  M -1 and 2.36 × 10 6  M -1 at 298 K respectively, which were quite high. Further, influence of some biologically significant metal ions (Ca 2+ , Zn 2+ and Mg 2+ ) on binding of Rutin to BSA and HSA were also investigated. Thermodynamic parameters justified the involvement of hydrogen bonding and weak van der Waals forces in the interaction of Rutin with both BSA and HSA. Further a site-marker competitive experiment was performed to evaluate Rutin binding site in the albumins. Additionally, the CD spectra of BSA and HSA revealed that the secondary structure of the proteins was perturbed in the presence of Rutin. Finally protein-ligand docking studies have also been performed to determine the probable location of the ligand molecule. Copyright © 2018 Elsevier B.V. All rights reserved.

A dynamic model of the eye nystagmus response to high magnetic fields.

PubMed

Glover, Paul M; Li, Yan; Antunes, Andre; Mian, Omar S; Day, Brian L

2014-02-07

It was recently shown that high magnetic fields evoke nystagmus in human subjects with functioning vestibular systems. The proposed mechanism involves interaction between ionic currents in the endolymph of the vestibular labyrinth and the static magnetic field. This results in a Lorentz force that causes endolymph flow to deflect the cupulae of the semi-circular canals to evoke a vestibular-ocular reflex (VOR). This should be analogous to stimulation by angular acceleration or caloric irrigation. We made measurements of nystagmus slow-phase velocities in healthy adults experiencing variable magnetic field profiles of up to 7 T while supine on a bed that could be moved smoothly into the bore of an MRI machine. The horizontal slow-phase velocity data were reliably modelled by a linear transfer function incorporating a low-pass term and a high-pass adaptation term. The adaptation time constant was estimated at 39.3 s from long exposure trials. When constrained to this value, the low-pass time constant was estimated at 13.6 ± 3.6 s (to 95% confidence) from both short and long exposure trials. This confidence interval overlaps with values obtained previously using angular acceleration and caloric stimulation. Hence it is compatible with endolymph flow causing a cupular deflection and therefore supports the hypothesis that the Lorentz force is a likely transduction mechanism of the magnetic field-evoked VOR.

Charge-leveling and proper treatment of long-range electrostatics in all-atom molecular dynamics at constant pH.

PubMed

Wallace, Jason A; Shen, Jana K

2012-11-14

Recent development of constant pH molecular dynamics (CpHMD) methods has offered promise for adding pH-stat in molecular dynamics simulations. However, until now the working pH molecular dynamics (pHMD) implementations are dependent in part or whole on implicit-solvent models. Here we show that proper treatment of long-range electrostatics and maintaining charge neutrality of the system are critical for extending the continuous pHMD framework to the all-atom representation. The former is achieved here by adding forces to titration coordinates due to long-range electrostatics based on the generalized reaction field method, while the latter is made possible by a charge-leveling technique that couples proton titration with simultaneous ionization or neutralization of a co-ion in solution. We test the new method using the pH-replica-exchange CpHMD simulations of a series of aliphatic dicarboxylic acids with varying carbon chain length. The average absolute deviation from the experimental pK(a) values is merely 0.18 units. The results show that accounting for the forces due to extended electrostatics removes the large random noise in propagating titration coordinates, while maintaining charge neutrality of the system improves the accuracy in the calculated electrostatic interaction between ionizable sites. Thus, we believe that the way is paved for realizing pH-controlled all-atom molecular dynamics in the near future.

Charge-leveling and proper treatment of long-range electrostatics in all-atom molecular dynamics at constant pH

PubMed Central

Wallace, Jason A.; Shen, Jana K.

2012-01-01

Recent development of constant pH molecular dynamics (CpHMD) methods has offered promise for adding pH-stat in molecular dynamics simulations. However, until now the working pH molecular dynamics (pHMD) implementations are dependent in part or whole on implicit-solvent models. Here we show that proper treatment of long-range electrostatics and maintaining charge neutrality of the system are critical for extending the continuous pHMD framework to the all-atom representation. The former is achieved here by adding forces to titration coordinates due to long-range electrostatics based on the generalized reaction field method, while the latter is made possible by a charge-leveling technique that couples proton titration with simultaneous ionization or neutralization of a co-ion in solution. We test the new method using the pH-replica-exchange CpHMD simulations of a series of aliphatic dicarboxylic acids with varying carbon chain length. The average absolute deviation from the experimental pKa values is merely 0.18 units. The results show that accounting for the forces due to extended electrostatics removes the large random noise in propagating titration coordinates, while maintaining charge neutrality of the system improves the accuracy in the calculated electrostatic interaction between ionizable sites. Thus, we believe that the way is paved for realizing pH-controlled all-atom molecular dynamics in the near future. PMID:23163362

Discrete Element Modeling (DEM) of Triboelectrically Charged Particles: Revised Experiments

NASA Technical Reports Server (NTRS)

Hogue, Michael D.; Calle, Carlos I.; Curry, D. R.; Weitzman, P. S.

2008-01-01

In a previous work, the addition of basic screened Coulombic electrostatic forces to an existing commercial discrete element modeling (DEM) software was reported. Triboelectric experiments were performed to charge glass spheres rolling on inclined planes of various materials. Charge generation constants and the Q/m ratios for the test materials were calculated from the experimental data and compared to the simulation output of the DEM software. In this paper, we will discuss new values of the charge generation constants calculated from improved experimental procedures and data. Also, planned work to include dielectrophoretic, Van der Waals forces, and advanced mechanical forces into the software will be discussed.

Effects of oncoming target velocities on rapid force production and accuracy of force production intensity and timing.

PubMed

Ohta, Yoichi

2017-12-01

The present study aimed to clarify the effects of oncoming target velocities on the ability of rapid force production and accuracy and variability of simultaneous control of both force production intensity and timing. Twenty male participants (age: 21.0 ± 1.4 years) performed rapid gripping with a handgrip dynamometer to coincide with the arrival of an oncoming target by using a horizontal electronic trackway. The oncoming target velocities were 4, 8, and 12 m · s -1 , which were randomly produced. The grip force required was 30% of the maximal voluntary contraction. Although the peak force (Pf) and rate of force development (RFD) increased with increasing target velocity, the value of the RFD to Pf ratio was constant across the 3 target velocities. The accuracy of both force production intensity and timing decreased at higher target velocities. Moreover, the intrapersonal variability in temporal parameters was lower in the fast target velocity condition, but constant variability in 3 target velocities was observed in force intensity parameters. These results suggest that oncoming target velocity does not intrinsically affect the ability for rapid force production. However, the oncoming target velocity affects accuracy and variability of force production intensity and timing during rapid force production.

Specific binding of antigen-antibody in physiological environments: Measurement, force characteristics and analysis

NASA Astrophysics Data System (ADS)

Gu, Xin; Zhou, Jun; Zhou, Lu; Xie, Shusen; Petti, Lucia; Wang, Shaomin; Wang, Fuyan

2018-05-01

The specific recognition of the antigen by the antibody is the crucial step in immunoassays. Measurement and analysis of the specific recognition, including the ways in which it is influenced by external factors are of paramount significance for the quality of the immunoassays. Using prostate-specific antigen (PSA)/anti-PSA antibody and α-fetoprotein (AFP) /anti-AFP antibody as examples, we have proposed a novel solution for measuring the binding forces between the antigens and their corresponding antibodies in different physiological environments by combining laminar flow control technology and optical tweezers technology. On the basis of the experimental results, the different binding forces of PSA/anti-PSA antibody and AFP/anti-AFP antibody in the same phosphate-buffered saline (PBS) environments are analysed by comparing the affinity constant of the two antibodies and the number of antigenic determinants of the two antigens. In different electrolyte environments, the changes of the binding force of antigens-antibodies are explained by the polyelectrolyte effect and hydrophobic interaction. Furthermore, in different pH environments, the changes of binding forces of antigens-antibodies are attributed to the role of the denaturation of protein. The study aims to recognise the antigen-antibody immune mechanism, thus ensuring further understanding of the biological functions of tumour markers, and it promises to be very useful for the clinical diagnosis of early-stage cancer.

[Current state and prospects of military personnel health monitoring].

PubMed

Rezvantsev, M V; Kuznetsov, S M; Ivanov, V V; Zakurdaev, V V

2014-01-01

The current article is dedicated to some features of the Russian Federation Armed Forces military personnel health monitoring such as legal and informational provision, methodological basis of functioning, historical aspect of formation and development of the social and hygienic monitoring in the Russian Federation Armed Forces. The term "military personnel health monitoring" is defined as an analytical system of constant and long-term observation, analysis, assessment, studying of factors determined the military personnel health, these factors correlations, health risk factors management in order to minimize them. The current state of the military personnel health monitoring allows coming to the conclusion that the military health system does have forces and resources for state policy of establishing the population health monitoring system implementation. The following directions of the militarily personnel health monitoring improvement are proposed: the Russian Federation Armed Forces medical service record and report system reorganization bringing it closer to the civilian one, implementation of the integrated approach to the medical service informatisation, namely, military personnel health status and medical service resources monitoring. The leading means in this direction are development and introduction of a military serviceman individual health status monitoring system on the basis of a serviceman electronic medical record card. Also it is proposed the current Russian Federation Armed Forces social and hygienic monitoring improvement at the expense of informational interaction between the two subsystems on the basis of unified military medical service space.

Effective Forces Between Colloidal Particles

NASA Technical Reports Server (NTRS)

Tehver, Riina; Banavar, Jayanth R.; Koplik, Joel

1999-01-01

Colloidal suspensions have proven to be excellent model systems for the study of condensed matter and its phase behavior. Many of the properties of colloidal suspensions can be investigated with a systematic variation of the characteristics of the systems and, in addition, the energy, length and time scales associated with them allow for experimental probing of otherwise inaccessible regimes. The latter property also makes colloidal systems vulnerable to external influences such as gravity. Experiments performed in micro-ravity by Chaikin and Russell have been invaluable in extracting the true behavior of the systems without an external field. Weitz and Pusey intend to use mixtures of colloidal particles with additives such as polymers to induce aggregation and form weak, tenuous, highly disordered fractal structures that would be stable in the absence of gravitational forces. When dispersed in a polarizable medium, colloidal particles can ionize, emitting counterions into the solution. The standard interaction potential in these charged colloidal suspensions was first obtained by Derjaguin, Landau, Verwey and Overbeek. The DLVO potential is obtained in the mean-field linearized Poisson-Boltzmann approximation and thus has limited applicability. For more precise calculations, we have used ab initio density functional theory. In our model, colloidal particles are charged hard spheres, the counterions are described by a continuum density field and the solvent is treated as a homogeneous medium with a specified dielectric constant. We calculate the effective forces between charged colloidal particles by integrating over the solvent and counterion degrees of freedom, taking into account the direct interactions between the particles as well as particle-counterion, counterion-counterion Coulomb, counterion entropic and correlation contributions. We obtain the effective interaction potential between charged colloidal particles in different configurations. We evaluate two- and three-body forces in the bulk as well as study the influence of soft walls. We qualitatively explain the effects of the walls on the forces and demonstrate that many-body effects are negligible in our system. With adjustments in the parameters, the DLVO pair-potential can describe the results quantitatively. Besides electrostatic interactions, entropic depletion effects that arise from (hard-core) exclusion play an important role in determining the behavior of multi-component colloidal suspensions. A standard theory for depletion forces is due to Asakura and Oosawa and is based on the ideal gas approximation. To go beyond this approximation, we have studied entropic forces in molecular dynamics simulations of systems of hard spheres (the effects of the solvent have been ignored). The effective depletion forces for these systems can be found either from equilibrium distribution functions or from direct momentum transfer calculations. Our results obtained by either method show qualitative differences from the Asakura-Oosawa forces, indicating a longer range, higher value at contact and most importantly a more complicated structure, comprising of several maxima and minima. Our calculations include the determination of effective forces between two spheres, a hard sphere and a wall, and the behavior of a hard sphere near a step-edge and a corner. We also demonstrate that such entropic forces do not necessarily satisfy pairwise additivity.

Revisiting the use of the immersed-boundary lattice-Boltzmann method for simulations of suspended particles

NASA Astrophysics Data System (ADS)

Mountrakis, L.; Lorenz, E.; Hoekstra, A. G.

2017-07-01

The immersed-boundary lattice-Boltzmann method (IB-LBM) is increasingly being used in simulations of dense suspensions. These systems are computationally very expensive and can strongly benefit from lower resolutions that still maintain the desired accuracy for the quantities of interest. IB-LBM has a number of free parameters that have to be defined, often without exact knowledge of the tradeoffs, since their behavior in low resolutions is not well understood. Such parameters are the lattice constant Δ x , the number of vertices Nv, the interpolation kernel ϕ , and the LBM relaxation time τ . We investigate the effect of these IB-LBM parameters on a number of straightforward but challenging benchmarks. The systems considered are (a) the flow of a single sphere in shear flow, (b) the collision of two spheres in shear flow, and (c) the lubrication interaction of two spheres. All benchmarks are performed in three dimensions. The first two systems are used for determining two effective radii: the hydrodynamic radius rhyd and the particle interaction radius rinter. The last system is used to establish the numerical robustness of the lubrication forces, used to probe the hydrodynamic interactions in the limit of small gaps. Our results show that lower spatial resolutions result in larger hydrodynamic and interaction radii, while surface densities should be chosen above two vertices per LU2 result to prevent fluid penetration in underresolved meshes. Underresolved meshes also failed to produce the migration of particles toward the center of the domain due to lift forces in Couette flow, mostly noticeable for IBM-kernel ϕ2. Kernel ϕ4, despite being more robust toward mesh resolution, produces a notable membrane thickness, leading to the breakdown of the lubrication forces in larger gaps, and its use in dense suspensions where the mean particle distances are small can result in undesired behavior. rhyd is measured to be different from rinter, suggesting that there is no consistent measure to recalibrate the radius of the suspended particle.

Enhanced electrohydrodynamic force generation in a two-stroke cycle dielectric-barrier-discharge plasma actuator

NASA Astrophysics Data System (ADS)

Sato, Shintaro; Takahashi, Masayuki; Ohnishi, Naofumi

2017-05-01

An approach for electrohydrodynamic (EHD) force production is proposed with a focus on a charge cycle on a dielectric surface. The cycle, consisting of positive-charging and neutralizing strokes, is completely different from the conventional methodology, which involves a negative-charging stroke, in that the dielectric surface charge is constantly positive. The two-stroke charge cycle is realized by applying a DC voltage combined with repetitive pulses. Simulation results indicate that the negative pulse eliminates the surface charge accumulated during constant voltage phase, resulting in repetitive EHD force generation. The time-averaged EHD force increases almost linearly with increasing repetitive pulse frequency and becomes one order of magnitude larger than that driven by the sinusoidal voltage, which has the same peak-to-peak voltage.

Attractive interactions between reverse aggregates and phase separation in concentrated malonamide extractant solutions

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

Erlinger, C.; Belloni, L.; Zemb, T.

1999-03-30

Using small angle X-ray scattering, conductivity, and phase behavior determination, the authors show that concentrated solutions of malonamide extractants, dimethyldibutyltetradecylmalonamide (DMDBTDMA), are organized in reverse oligomeric aggregates which have many features in common with reverse micelles. The aggregation numbers of these reverse globular aggregates as well as their interaction potential are determined from absolute scattering curves. An attractive interaction is responsible for the demixing of the oil phase when in equilibrium with excess oil. Prediction of conductivity as well as the formation conditions for the third phase is possible using standard liquid theory applied to the extractant aggregates. The interactions,more » modeled with the sticky sphere model proposed by Baster, are shown to be due to steric interactions resulting from the hydrophobic tails of the extractant molecule and van der Waals forces between the highly polarizable water core of the reverse micelles. The attractive interaction in the oil phase, equilibrated with water, is determined as a function of temperature, extractant molecule concentration, and proton and neodynium(III) cation concentration. It is shown that van der Waals interactions, with an effective Hamaker constant of 3kT, quantitatively explain the behavior of DMDBTDMA in n-dodecane in terms of scattering as well as phase stability limits.« less

Quantitative Detection of Small Molecule/DNA Complexes Employing a Force-Based and Label-Free DNA-Microarray

PubMed Central

Ho, Dominik; Dose, Christian; Albrecht, Christian H.; Severin, Philip; Falter, Katja; Dervan, Peter B.; Gaub, Hermann E.

2009-01-01

Force-based ligand detection is a promising method to characterize molecular complexes label-free at physiological conditions. Because conventional implementations of this technique, e.g., based on atomic force microscopy or optical traps, are low-throughput and require extremely sensitive and sophisticated equipment, this approach has to date found only limited application. We present a low-cost, chip-based assay, which combines high-throughput force-based detection of dsDNA·ligand interactions with the ease of fluorescence detection. Within the comparative unbinding force assay, many duplicates of a target DNA duplex are probed against a defined reference DNA duplex each. The fractions of broken target and reference DNA duplexes are determined via fluorescence. With this assay, we investigated the DNA binding behavior of artificial pyrrole-imidazole polyamides. These small compounds can be programmed to target specific dsDNA sequences and distinguish between D- and L-DNA. We found that titration with polyamides specific for a binding motif, which is present in the target DNA duplex and not in the reference DNA duplex, reliably resulted in a shift toward larger fractions of broken reference bonds. From the concentration dependence nanomolar to picomolar dissociation constants of dsDNA·ligand complexes were determined, agreeing well with prior quantitative DNAase footprinting experiments. This finding corroborates that the forced unbinding of dsDNA in presence of a ligand is a nonequilibrium process that produces a snapshot of the equilibrium distribution between dsDNA and dsDNA·ligand complexes. PMID:19486688

Implementing Nonlinear Buoyancy and Excitation Forces in the WEC-Sim Wave Energy Converter Modeling Tool: Preprint

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

Lawson, M.; Yu, Y. H.; Nelessen, A.

2014-05-01

Wave energy converters (WECs) are commonly designed and analyzed using numerical models that combine multi-body dynamics with hydrodynamic models based on the Cummins Equation and linearized hydrodynamic coefficients. These modeling methods are attractive design tools because they are computationally inexpensive and do not require the use of high performance computing resources necessitated by high-fidelity methods, such as Navier Stokes computational fluid dynamics. Modeling hydrodynamics using linear coefficients assumes that the device undergoes small motions and that the wetted surface area of the devices is approximately constant. WEC devices, however, are typically designed to undergo large motions in order to maximizemore » power extraction, calling into question the validity of assuming that linear hydrodynamic models accurately capture the relevant fluid-structure interactions. In this paper, we study how calculating buoyancy and Froude-Krylov forces from the instantaneous position of a WEC device (referred to as instantaneous buoyancy and Froude-Krylov forces from herein) changes WEC simulation results compared to simulations that use linear hydrodynamic coefficients. First, we describe the WEC-Sim tool used to perform simulations and how the ability to model instantaneous forces was incorporated into WEC-Sim. We then use a simplified one-body WEC device to validate the model and to demonstrate how accounting for these instantaneously calculated forces affects the accuracy of simulation results, such as device motions, hydrodynamic forces, and power generation.« less

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

Investigation of the interaction of deltamethrin (DM) with human serum albumin by multi-spectroscopic method

NASA Astrophysics Data System (ADS)

Wang, Jiaman; Ma, Liang; Zhang, Yuhao; Jiang, Tao

2017-02-01

The interaction of Deltamethrin (DM) with human serum albumin (HSA) under the condition of simulating human blood pH environment (pH = 7.4) was investigated by fluorescence, UV-Vis absorbance and circular dichroism (CD) spectroscopy. It was shown that DM was a static quencher of HSA. The binding constants (Ka) are 3.598 × 104 L mol-1 (25 °C); the thermodynamic parameters (ΔH = -3.269 × 104 kJ mol-1, ΔS = -22.81 kJ mol-1 k-1, ΔG = -25889.8 kJ mol-1) obtained with the thermodynamic equation. The hydrogen bond and Vander Waals were the main driving force. The effect of DM on the conformation of HSA was observed by three-dimensional (3D) fluorescence and circular dichroism spectra, indicating that the interaction between DM and HSA was achieved through the binding of DM with the tryptophan and tyrosine residues of HSA. The study on the interaction of DM and Bovine Serum Albumin (BSA) was researched and compared. Difference exists in the interactions of with each of the serum albumins. We will verify and supplement that DM residue in animals and human metabolism, toxicology and other mechanisms are different.

Effect of skin hydration on the dynamics of fingertip gripping contact.

PubMed

André, T; Lévesque, V; Hayward, V; Lefèvre, P; Thonnard, J-L

2011-11-07

The dynamics of fingertip contact manifest themselves in the complex skin movements observed during the transition from a stuck state to a fully developed slip. While investigating this transition, we found that it depended on skin hydration. To quantify this dependency, we asked subjects to slide their index fingertip on a glass surface while keeping the normal component of the interaction force constant with the help of visual feedback. Skin deformation inside the contact region was imaged with an optical apparatus that allowed us to quantify the relative sizes of the slipping and sticking regions. The ratio of the stuck skin area to the total contact area decreased linearly from 1 to 0 when the tangential force component increased from 0 to a maximum. The slope of this relationship was inversely correlated to the normal force component. The skin hydration level dramatically affected the dynamics of the contact encapsulated in the course of evolution from sticking to slipping. The specific effect was to reduce the tendency of a contact to slip, regardless of the variations of the coefficient of friction. Since grips were more unstable under dry skin conditions, our results suggest that the nervous system responds to dry skin by exaggerated grip forces that cannot be simply explained by a change in the coefficient of friction.

Effect of skin hydration on the dynamics of fingertip gripping contact

PubMed Central

André, T.; Lévesque, V.; Hayward, V.; Lefèvre, P.; Thonnard, J.-L.

2011-01-01

The dynamics of fingertip contact manifest themselves in the complex skin movements observed during the transition from a stuck state to a fully developed slip. While investigating this transition, we found that it depended on skin hydration. To quantify this dependency, we asked subjects to slide their index fingertip on a glass surface while keeping the normal component of the interaction force constant with the help of visual feedback. Skin deformation inside the contact region was imaged with an optical apparatus that allowed us to quantify the relative sizes of the slipping and sticking regions. The ratio of the stuck skin area to the total contact area decreased linearly from 1 to 0 when the tangential force component increased from 0 to a maximum. The slope of this relationship was inversely correlated to the normal force component. The skin hydration level dramatically affected the dynamics of the contact encapsulated in the course of evolution from sticking to slipping. The specific effect was to reduce the tendency of a contact to slip, regardless of the variations of the coefficient of friction. Since grips were more unstable under dry skin conditions, our results suggest that the nervous system responds to dry skin by exaggerated grip forces that cannot be simply explained by a change in the coefficient of friction. PMID:21490002

A Model Study of Zonal Forcing in the Equatorial Stratosphere by Convectively Induced Gravity Waves

NASA Technical Reports Server (NTRS)

Alexander, M. J.; Holton, James R.

1997-01-01

A two-dimensional cloud-resolving model is used to examine the possible role of gravity waves generated by a simulated tropical squall line in forcing the quasi-biennial oscillation (QBO) of the zonal winds in the equatorial stratosphere. A simulation with constant background stratospheric winds is compared to simulations with background winds characteristic of the westerly and easterly QBO phases, respectively. In all three cases a broad spectrum of both eastward and westward propagating gravity waves is excited. In the constant background wind case the vertical momentum flux is nearly constant with height in the stratosphere, after correction for waves leaving the model domain. In the easterly and westerly shear cases, however, westward and eastward propagating waves, respectively, are strongly damped as they approach their critical levels, owing to the strongly scale-dependent vertical diffusion in the model. The profiles of zonal forcing induced by this wave damping are similar to profiles given by critical level absorption, but displaced slightly downward. The magnitude of the zonal forcing is of order 5 m/s/day. It is estimated that if 2% of the area of the Tropics were occupied by storms of similar magnitude, mesoscale gravity waves could provide nearly 1/4 of the zonal forcing required for the QBO.

On the contribution of circumferential resonance modes in acoustic radiation force experienced by cylindrical shells

NASA Astrophysics Data System (ADS)

Rajabi, Majid; Behzad, Mehdi

2014-10-01

A body insonified by a constant (time-varying) intensity sound field is known to experience a steady (oscillatory) force that is called the steady-state (dynamic) acoustic radiation force. Using the classical resonance scattering theorem (RST) which suggests the scattered field as a superposition of a resonance field and a background (non-resonance) component, we show that the radiation force acting on a cylindrical shell may be synthesized as a composition of three components: background part, resonance part and their interaction. The background component reveals the pure geometrical reflection effects and illustrates a regular behavior with respect to frequency, while the others demonstrate a singular behavior near the resonance frequencies. The results illustrate that the resonance effects associated to partial waves can be isolated by the subtraction of the background component from the total (steady-state or dynamic) radiation force function (i.e., residue component). In the case of steady-state radiation force, the components are exerted on the body as static forces. For the case of oscillatory amplitude excitation, the components are exerted at the modulation frequency with frequency-dependant phase shifts. The results demonstrate the dominant contribution of the non-resonance component of dynamic radiation force at high frequencies with respect to the residue component, which offers the potential application of ultrasound stimulated vibro-acoustic spectroscopy technique in low frequency resonance spectroscopy purposes. Furthermore, the proposed formulation may be useful essentially due to its intrinsic value in physical acoustics. In addition, it may unveil the contribution of resonance modes in the dynamic radiation force experienced by the cylindrical objects and its underlying physics.

The exchange interaction effects on magnetic properties of the nanostructured CoPt particles

NASA Astrophysics Data System (ADS)

Komogortsev, S. V.; Iskhakov, R. S.; Zimin, A. A.; Filatov, E. Yu.; Korenev, S. V.; Shubin, Yu. V.; Chizhik, N. A.; Yurkin, G. Yu.; Eremin, E. V.

2016-03-01

Various manifestations of the exchange interaction effects in magnetization curves of the CoPt nanostructured particles are demonstrated and discussed. The inter-grain exchange constant A in the sponge-like agglomerates of crystallites is estimated as A=(7±1) pJ/m from the approach magnetization to saturation curves that is in good agreement with A=(6.6±0.5) pJ/m obtained from Bloch T 3/2 law. The fractal dimensionality of the exchange coupled crystallite system in the porous media of the disordered CoPt alloy d=(2.60±0.18) was estimated from the approach magnetization to saturation curve. Coercive force decreases with temperature as Hc T 3/2 which is assumed to be a consequence of the magnetic anisotropy energy reduction due to the thermal spin wave excitations in the investigated CoPt particles.

Characterization of interaction between doxycycline and human serum albumin by capillary electrophoresis-frontal analysis.

PubMed

Sun, Hanwen; He, Pan

2009-06-01

The binding of doxycycline to HSA under simulated physiological conditions (pH 7.4, 67 mM phosphate, I=0.17, drug concentration 100 microM, HSA concentration up to 475 microM, 36.5 degrees C) was studied by CE-frontal analysis. The number of primary binding sites, binding constant and physiological protein-binding percentage were 1.9, 1.51 x 10(3) M(-1) and 59.80%, respectively. In addition, the thermodynamic parameters including enthalpy change (DeltaH), entropy change (DeltaS) and free energy change (DeltaG) of the reaction were obtained in order to characterize the acting forces between doxycycline and HSA. Furthermore, to better understand the nature of doxycycline-HSA binding and to get information about potential interaction with other drugs, displacement experiments were performed. The results showed that doxycycline binds at site II of HSA.

Study of the interaction of deoxynivalenol with human serum albumin by spectroscopic technique and molecular modelling.

PubMed

Li, Yuqin; Wang, Hao; Jia, Baoxiu; Liu, Caihong; Liu, Ke; Qi, Yongxiu; Hu, Zhide

2013-01-01

The mechanism of interaction between deoxynivalenol (DON) and human serum albumin (HSA) was studied using spectroscopic methods including fluorescence spectra, UV-VIS, Fourier transform infrared (FT-IR) and circular dichroism (CD). The quenching mechanism was investigated in terms of the association constants, number of binding sites and basic thermodynamic parameters. The distance between the HSA donor and the acceptor DON was 2.80 nm as derived from fluorescence resonance energy transfer. The secondary structure compositions of free HSA and its DON complexes were estimated by the FT-IR spectra. Alteration of the secondary protein structure in the presence of DON was confirmed by UV-VIS and CD spectroscopy. Molecular modelling revealed that a DON-protein complex was stabilised by hydrophobic forces and hydrogen bonding. It was potentially useful for elucidating the toxigenicity of DON when combined with biomolecular function effect, transmembrane transport, toxicological testing and the other experiments.

Evolutionary and ecological forces that shape the bacterial communities of the human gut

PubMed Central

Messer, Jeannette S.; Liechty, Emma R; Vogel, Olivia A.; Chang, Eugene B.

2017-01-01

Since microbes were first described in the mid-1600's, we have come to appreciate that they live all around and within us with both beneficial and detrimental effects on nearly every aspect of our lives. The human gastrointestinal tract is inhabited by a dynamic community of trillions of bacteria that constantly interact with each other and their human host. The acquisition of these bacteria is not stochastic, but determined by circumstance (environment), host rules (genetics, immune state, mucus, etc), and dynamic self-selection among microbes to form stable, resilient communities that are in balance with the host. In this review, we will discuss how these factors lead to formation of the gut bacterial community and influence its interactions with the host. We will also address how gut bacteria contribute to disease and how they could potentially be targeted to prevent and treat a variety of human ailments. PMID:28145439

Ionic liquids: dissecting the enthalpies of vaporization.

PubMed

Köddermann, Thorsten; Paschek, Dietmar; Ludwig, Ralf

2008-03-14

We calculate the heats of vaporisation for imidazolium-based ionic liquids [C(n)mim][NTf(2)] with n=1, 2, 4, 6, 8 by means of molecular dynamics (MD) simulations and discuss their behavior with respect to temperature and the alkyl chain length. We use a force field developed recently. The different cohesive energies contributing to the overall heats of vaporisations are discussed in detail. With increasing alkyl chain length, the Coulomb contribution to the heat of vaporisation remains constant at around 80 kJ mol(-1), whereas the van der Waals interaction increases continuously. The calculated increase of about 4.7 kJ mol(-1) per CH(2)-group of the van der Waals contribution in the ionic liquid exactly coincides with the increase in the heats of vaporisation for n-alcohols and n-alkanes, respectively. The results support the importance of van der Waals interactions even in systems completely composed of ions.

Generating giant and tunable nonlinearity in a macroscopic mechanical resonator from a single chemical bond

NASA Astrophysics Data System (ADS)

Huang, Pu; Zhou, Jingwei; Zhang, Liang; Hou, Dong; Lin, Shaochun; Deng, Wen; Meng, Chao; Duan, Changkui; Ju, Chenyong; Zheng, Xiao; Xue, Fei; Du, Jiangfeng

2016-05-01

Nonlinearity in macroscopic mechanical systems may lead to abundant phenomena for fundamental studies and potential applications. However, it is difficult to generate nonlinearity due to the fact that macroscopic mechanical systems follow Hooke's law and respond linearly to external force, unless strong drive is used. Here we propose and experimentally realize high cubic nonlinear response in a macroscopic mechanical system by exploring the anharmonicity in chemical bonding interactions. We demonstrate the high tunability of nonlinear response by precisely controlling the chemical bonding interaction, and realize, at the single-bond limit, a cubic elastic constant of 1 × 1020 N m-3. This enables us to observe the resonator's vibrational bi-states transitions driven by the weak Brownian thermal noise at 6 K. This method can be flexibly applied to a variety of mechanical systems to improve nonlinear responses, and can be used, with further improvements, to explore macroscopic quantum mechanics.

Enhancing nanoparticle electrodynamics with gold nanoplate mirrors.

PubMed

Yan, Zijie; Bao, Ying; Manna, Uttam; Shah, Raman A; Scherer, Norbert F

2014-05-14

Mirrors and optical cavities can modify and enhance matter-radiation interactions. Here we report that chemically synthesized Au nanoplates can serve as micrometer-size mirrors that enhance electrodynamic interactions. Because of their plasmonic properties, the Au nanoplates enhance the brightness of scattered light from Ag nanoparticles near the nanoplate surface in dark-field microscopy. More importantly, enhanced optical trapping and optical binding of Ag nanoparticles are demonstrated in interferometric optical traps created from a single laser beam and its reflection from individual Au nanoplates. The enhancement of the interparticle force constant is ≈20-fold more than expected from the increased intensity due to standing wave interference. We show that the additional stability for optical binding arises from the restricted axial thermal motion of the nanoparticles that couples to and reduces the fluctuations in the lateral plane. This new mechanism greatly advances the photonic synthesis of ultrastable nanoparticle arrays and investigation of their properties.

Natural remananent magnetization acquisition through sediment mixing: theory and implications for relative paleointensity

NASA Astrophysics Data System (ADS)

Egli, Ramon; Zhao, Xiangyu

2015-04-01

We present a general theory on the acquisition of natural remanent magnetizations (NRM) in sediment under the influence of (a) magnetic torques, (b) randomizing torques (e.g. from bioturbation), and (c) torques resulting from interaction forces between remanence carriers and other particles. Dynamic equilibrium between (a) and (b) in the water column and sediment-water interface produce a detrital remanent magnetization (DRM), while much stronger randomizing forces occur in the mixed layer of sediment due to bioturbation forces. These generate a so-called mixing remanent magnetization (MRM), which is stabilized by interaction forces. During the time required to cross the mixed layer, DRM is lost and MRM is acquired at a rate that depends on bioturbation intensity. Both processes are governed by the same MRM lock-in function. The final NRM intensity is controlled mainly by a single parameter defined as the product of rotational diffusion constant and mixed layer thickness, divided by the sedimentation rate. This parameter defines three regimes: (1) slow mixing, leading to DRM preservation and insignificant MRM acquisition, (2) fast mixing with MRM acquisition and full randomization of the original DRM, and (3) intermediate mixing. Because the acquisition efficiency of DRM is expectedly larger than that of a MRM, MRM is particularly sensitive to the mixing rate in case of intermediate regimes, and generates variable NRM acquisition efficiencies. Our model explains (1) lock-in delays that can be matched with empirical reconstructions from paleomagnetic records, (2) the existence of small lock-in depths leading to DRM preservation, (3) NRM acquisition efficiencies of magnetofossil-rich sediments, and (4) relative paleointensity artifacts reported in some recent studies.

Electrolytes in a nanometer slab-confinement: Ion-specific structure and solvation forces

NASA Astrophysics Data System (ADS)

Kalcher, Immanuel; Schulz, Julius C. F.; Dzubiella, Joachim

2010-10-01

We study the liquid structure and solvation forces of dense monovalent electrolytes (LiCl, NaCl, CsCl, and NaI) in a nanometer slab-confinement by explicit-water molecular dynamics (MD) simulations, implicit-water Monte Carlo (MC) simulations, and modified Poisson-Boltzmann (PB) theories. In order to consistently coarse-grain and to account for specific hydration effects in the implicit methods, realistic ion-ion and ion-surface pair potentials have been derived from infinite-dilution MD simulations. The electrolyte structure calculated from MC simulations is in good agreement with the corresponding MD simulations, thereby validating the coarse-graining approach. The agreement improves if a realistic, MD-derived dielectric constant is employed, which partially corrects for (water-mediated) many-body effects. Further analysis of the ionic structure and solvation pressure demonstrates that nonlocal extensions to PB (NPB) perform well for a wide parameter range when compared to MC simulations, whereas all local extensions mostly fail. A Barker-Henderson mapping of the ions onto a charged, asymmetric, and nonadditive binary hard-sphere mixture shows that the strength of structural correlations is strongly related to the magnitude and sign of the salt-specific nonadditivity. Furthermore, a grand canonical NPB analysis shows that the Donnan effect is dominated by steric correlations, whereas solvation forces and overcharging effects are mainly governed by ion-surface interactions. However, steric corrections to solvation forces are strongly repulsive for high concentrations and low surface charges, while overcharging can also be triggered by steric interactions in strongly correlated systems. Generally, we find that ion-surface and ion-ion correlations are strongly coupled and that coarse-grained methods should include both, the latter nonlocally and nonadditive (as given by our specific ionic diameters), when studying electrolytes in highly inhomogeneous situations.

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.

Finding the Effective Mass and Spring Constant of a Force Probe from Simple Harmonic Motion

ERIC Educational Resources Information Center

Greene, Nathaniel R.; Gill, Tom; Eyerly, Stephen

2016-01-01

Force probes are versatile tools in the physics lab, but their internal workings can introduce artifacts when measuring rapidly changing forces. The Dual-Range Force Sensor by Vernier uses strain gage technology to measure force, based on the bending of a beam. Strain gages along the length of the beam change resistance as the beam bends. The…

Interaction of ice sheets and climate during the past 800 000 years

NASA Astrophysics Data System (ADS)

Stap, L. B.; van de Wal, R. S. W.; de Boer, B.; Bintanja, R.; Lourens, L. J.

2014-12-01

During the Cenozoic, land ice and climate interacted on many different timescales. On long timescales, the effect of land ice on global climate and sea level is mainly set by large ice sheets in North America, Eurasia, Greenland and Antarctica. The climatic forcing of these ice sheets is largely determined by the meridional temperature profile resulting from radiation and greenhouse gas (GHG) forcing. As a response, the ice sheets cause an increase in albedo and surface elevation, which operates as a feedback in the climate system. To quantify the importance of these climate-land ice processes, a zonally averaged energy balance climate model is coupled to five one-dimensional ice sheet models, representing the major ice sheets. In this study, we focus on the transient simulation of the past 800 000 years, where a high-confidence CO2 record from ice core samples is used as input in combination with Milankovitch radiation changes. We obtain simulations of atmospheric temperature, ice volume and sea level that are in good agreement with recent proxy-data reconstructions. We examine long-term climate-ice-sheet interactions by a comparison of simulations with uncoupled and coupled ice sheets. We show that these interactions amplify global temperature anomalies by up to a factor of 2.6, and that they increase polar amplification by 94%. We demonstrate that, on these long timescales, the ice-albedo feedback has a larger and more global influence on the meridional atmospheric temperature profile than the surface-height-temperature feedback. Furthermore, we assess the influence of CO2 and insolation by performing runs with one or both of these variables held constant. We find that atmospheric temperature is controlled by a complex interaction of CO2 and insolation, and both variables serve as thresholds for northern hemispheric glaciation.

Supramolecular interaction of 6-shogaol, a therapeutic agent of Zingiber officinale with human serum albumin as elucidated by spectroscopic, calorimetric and molecular docking methods.

PubMed

Feroz, S R; Mohamad, S B; Lee, G S; Malek, S N A; Tayyab, S

2015-06-01

6-Shogaol, one of the main bioactive constituents of Zingiber officinale has been shown to possess various therapeutic properties. Interaction of a therapeutic compound with plasma proteins greatly affects its pharmacokinetic and pharmacodynamic properties. The present investigation was undertaken to characterize the interaction between 6-shogaol and the main in vivo transporter, human serum albumin (HSA). Various binding characteristics of 6-shogaol-HSA interaction were studied using fluorescence spectroscopy. Thermal stability of 6-shogaol-HSA system was determined by circular dichroism (CD) and differential scanning calorimetric (DSC) techniques. Identification of the 6-shogaol binding site on HSA was made by competitive drug displacement and molecular docking experiments. Fluorescence quench titration results revealed the association constant, Ka of 6-shogaol-HSA interaction as 6.29 ± 0.33 × 10(4) M(-1) at 25 ºC. Values of the enthalpy change (-11.76 kJ mol(-1)) and the entropy change (52.52 J mol(-1) K(-1)), obtained for the binding reaction suggested involvement of hydrophobic and van der Waals forces along with hydrogen bonds in the complex formation. Higher thermal stability of HSA was noticed in the presence of 6-shogaol, as revealed by DSC and thermal denaturation profiles. Competitive ligand displacement experiments along with molecular docking results suggested the binding preference of 6-shogaol for Sudlow's site I of HSA. All these results suggest that 6-shogaol binds to Sudlow's site I of HSA through moderate binding affinity and involves hydrophobic and van der Waals forces along with hydrogen bonds. Copyright © 2015 Elsevier GmbH. All rights reserved.

Characterizing the binding interaction between antimalarial artemether (AMT) and bovine serum albumin (BSA): Spectroscopic and molecular docking methods.

PubMed

Shi, Jie-Hua; Pan, Dong-Qi; Wang, Xiou-Xiou; Liu, Ting-Ting; Jiang, Min; Wang, Qi

2016-09-01

Artemether (AMT), a peroxide sesquiterpenoides, has been widely used as an antimalarial for the treatment of multiple drug-resistant strains of plasmodium falciparum malaria. In this work, the binding interaction of AMT with bovine serum albumin (BSA) under the imitated physiological conditions (pH7.4) was investigated by UV spectroscopy, fluorescence emission spectroscopy, synchronous fluorescence spectroscopy, Fourier transform infrared spectroscopy (FT-IR), circular dichroism (CD), three-dimensional fluorescence spectroscopy and molecular docking methods. The experimental results indicated that there was a change in UV absorption of BSA along with a slight red shift of absorption wavelength, indicating that the interaction of AMT with BSA occurred. The intrinsic fluorescence of BSA was quenched by AMT due to the formation of AMT-BSA complex. The number of binding sites (n) and binding constant of AMT-BSA complex were about 1 and 2.63×10(3)M(-1) at 298K, respectively, suggesting that there was stronger binding interaction of AMT with BSA. Based on the analysis of the signs and magnitudes of the free energy change (ΔG(0)), enthalpic change (ΔH(0)) and entropic change (ΔS(0)) in the binding process, it can be concluded that the binding of AMT with BSA was enthalpy-driven process due to |ΔH°|>|TΔS°|. The results of experiment and molecular docking confirmed the main interaction forces between AMT and BSA were van der Waals force. And, there was a slight change in the BSA conformation after binding AMT but BSA still retains its secondary structure α-helicity. However, it had been confirmed that AMT binds on the interface between sub-domain IIA and IIB of BSA. Copyright © 2016 Elsevier B.V. All rights reserved.

Using AFM Force Curves to Explore Properties of Elastomers

ERIC Educational Resources Information Center

Ferguson, Megan A.; Kozlowski, Joseph J.

2013-01-01

polydimethylsiloxane (PDMS) elastomers. Force curves are used to quantify the stiffness of elastomers prepared with different base-to-curing agent ratios. Trends in observed spring constants of the…

The Adaptive Range of 1/f Isometric Force Production

ERIC Educational Resources Information Center

Sosnoff, Jacob J.; Valantine, Andrew D.; Newell, Karl M.

2009-01-01

The adaptive range of 1/f dynamics in isometric force output was investigated. Participants produced isometric force to targets with predictable demands (constant and sinusoidal) and 1/f noise waveforms (white, pink, brown, and black) that also varied in the frequency bandwidth represented in the force signal (0-4 Hz, 0-8 Hz, and 0-12 Hz). The…

Evaluation of copper, aluminum, and nickel interatomic potentials on predicting the elastic properties

NASA Astrophysics Data System (ADS)

Rassoulinejad-Mousavi, Seyed Moein; Mao, Yijin; Zhang, Yuwen

2016-06-01

Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since investigations on the mechanical behavior of materials at micro/nanoscale have been becoming much more widespread, it is necessary to determine an adequate potential which accurately models the interaction of the atoms for desired applications. In this framework, reliability of multiple embedded atom method based interatomic potentials for predicting the elastic properties was investigated. Assessments were carried out for different copper, aluminum, and nickel interatomic potentials at room temperature which is considered as the most applicable case. Examined force fields for the three species were taken from online repositories of National Institute of Standards and Technology, as well as the Sandia National Laboratories, the LAMMPS database. Using molecular dynamic simulations, the three independent elastic constants, C11, C12, and C44, were found for Cu, Al, and Ni cubic single crystals. Voigt-Reuss-Hill approximation was then implemented to convert elastic constants of the single crystals into isotropic polycrystalline elastic moduli including bulk modulus, shear modulus, and Young's modulus as well as Poisson's ratio. Simulation results from massive molecular dynamic were compared with available experimental data in the literature to justify the robustness of each potential for each species. Eventually, accurate interatomic potentials have been recommended for finding each of the elastic properties of the pure species. Exactitude of the elastic properties was found to be sensitive to the choice of the force fields. Those potentials that were fitted for a specific compound may not necessarily work accurately for all the existing pure species. Tabulated results in this paper might be used as a benchmark to increase assurance of using the interatomic potential that was designated for a problem.

Exercise support for therapy

NASA Technical Reports Server (NTRS)

Long, M. J.; Irick, S. C.

1976-01-01

Constant-value weight-relieving apparatus, which moves on rollers on overhead track, supports weight of walking, stooping, squatting, or standing patient with combination of multiple pulleys and spring clusters. Individually preselected support force is constant for all movements.

Molecular dynamics simulations on the effect of size and shape on the interactions between negative Au18(SR)14, Au102(SR)44 and Au144(SR)60 nanoparticles in physiological saline.

PubMed

Villareal, Oscar D; Rodriguez, Roberto A; Yu, Lili; Wambo, Thierry O

2016-08-20

Molecular dynamics simulations employing all-atom force fields have become a reliable way to study binding interactions quantitatively for a wide range of systems. In this work, we employ two recently developed methods for the calculation of dissociation constants K D between gold nanoparticles (AuNPs) of different sizes in a near-physiological environment through the potential of mean force (PMF) formalism: the method of geometrical restraints developed by Woo et al. and formalized by Gumbart et al. and the method of hybrid Steered Molecular Dynamics (hSMD). Obtaining identical results (within the margin of error) from both approaches on the negatively charged Au 18 (SR) 14 NP, functionalized by the negatively charged 4-mercapto-benzoate (pMBA) ligand, we draw parallels between their energetic and entropic interactions. By applying the hSMD method on Au 102 (SR) 44 and Au 144 (SR) 60 , both of them near-spherical in shape and functionalized by pMBA, we study the effects of size and shape on the binding interactions. Au 18 binds weakly with K D = 13 mM as a result of two opposing effects: its large surface curvature hindering the formation of salt bridges, and its large ligand density on preferential orientations favoring their formation. On the other hand, Au 102 binds more strongly with K D = 30 μM and Au 144 binds the strongest with K D = 3.2 nM .

Impact of uncertainties in inorganic chemical rate constants on tropospheric composition and ozone radiative forcing

NASA Astrophysics Data System (ADS)

Newsome, Ben; Evans, Mat

2017-12-01

Chemical rate constants determine the composition of the atmosphere and how this composition has changed over time. They are central to our understanding of climate change and air quality degradation. Atmospheric chemistry models, whether online or offline, box, regional or global, use these rate constants. Expert panels evaluate laboratory measurements, making recommendations for the rate constants that should be used. This results in very similar or identical rate constants being used by all models. The inherent uncertainties in these recommendations are, in general, therefore ignored. We explore the impact of these uncertainties on the composition of the troposphere using the GEOS-Chem chemistry transport model. Based on the Jet Propulsion Laboratory (JPL) and International Union of Pure and Applied Chemistry (IUPAC) evaluations we assess the influence of 50 mainly inorganic rate constants and 10 photolysis rates on tropospheric composition through the use of the GEOS-Chem chemistry transport model. We assess the impact on four standard metrics: annual mean tropospheric ozone burden, surface ozone and tropospheric OH concentrations, and tropospheric methane lifetime. Uncertainty in the rate constants for NO2 + OH →M HNO3 and O3 + NO → NO2 + O2 are the two largest sources of uncertainty in these metrics. The absolute magnitude of the change in the metrics is similar if rate constants are increased or decreased by their σ values. We investigate two methods of assessing these uncertainties, addition in quadrature and a Monte Carlo approach, and conclude they give similar outcomes. Combining the uncertainties across the 60 reactions gives overall uncertainties on the annual mean tropospheric ozone burden, surface ozone and tropospheric OH concentrations, and tropospheric methane lifetime of 10, 11, 16 and 16 %, respectively. These are larger than the spread between models in recent model intercomparisons. Remote regions such as the tropics, poles and upper troposphere are most uncertain. This chemical uncertainty is sufficiently large to suggest that rate constant uncertainty should be considered alongside other processes when model results disagree with measurement. Calculations for the pre-industrial simulation allow a tropospheric ozone radiative forcing to be calculated of 0.412 ± 0.062 W m-2. This uncertainty (13 %) is comparable to the inter-model spread in ozone radiative forcing found in previous model-model intercomparison studies where the rate constants used in the models are all identical or very similar. Thus, the uncertainty of tropospheric ozone radiative forcing should expanded to include this additional source of uncertainty. These rate constant uncertainties are significant and suggest that refinement of supposedly well-known chemical rate constants should be considered alongside other improvements to enhance our understanding of atmospheric processes.

Air Force Leadership Development: Transformation’s Constant

DTIC Science & Technology

2003-05-01

AU/SCHOOL/NNN/2001-04 DEPARTMENT OF STATE SENIOR SEMINAR NATIONAL FOREIGN AFFAIRS TRAINING CENTER AIR FORCE LEADERSHIP DEVELOPMENT...valid OMB control number. 1. REPORT DATE MAY 2003 2. REPORT TYPE N/A 3. DATES COVERED - 4. TITLE AND SUBTITLE Air Force Leadership ...6 THE LEADERSHIP ESSENTIALS

Effect of cantilever geometry on the optical lever sensitivities and thermal noise method of the atomic force microscope.

PubMed

Sader, John E; Lu, Jianing; Mulvaney, Paul

2014-11-01

Calibration of the optical lever sensitivities of atomic force microscope (AFM) cantilevers is especially important for determining the force in AFM measurements. These sensitivities depend critically on the cantilever mode used and are known to differ for static and dynamic measurements. Here, we calculate the ratio of the dynamic and static sensitivities for several common AFM cantilevers, whose shapes vary considerably, and experimentally verify these results. The dynamic-to-static optical lever sensitivity ratio is found to range from 1.09 to 1.41 for the cantilevers studied - in stark contrast to the constant value of 1.09 used widely in current calibration studies. This analysis shows that accuracy of the thermal noise method for the static spring constant is strongly dependent on cantilever geometry - neglect of these dynamic-to-static factors can induce errors exceeding 100%. We also discuss a simple experimental approach to non-invasively and simultaneously determine the dynamic and static spring constants and optical lever sensitivities of cantilevers of arbitrary shape, which is applicable to all AFM platforms that have the thermal noise method for spring constant calibration.

Inter-atomic force constants of BaF{sub 2} by diffuse neutron scattering measurement

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

Sakuma, Takashi, E-mail: sakuma@mx.ibaraki.ac.jp; Makhsun,; Sakai, Ryutaro

2015-04-16

Diffuse neutron scattering measurement on BaF{sub 2} crystals was performed at 10 K and 295 K. Oscillatory form in the diffuse scattering intensity of BaF{sub 2} was observed at 295 K. The correlation effects among thermal displacements of F-F atoms were obtained from the analysis of oscillatory diffuse scattering intensity. The force constants among neighboring atoms in BaF{sub 2} were determined and compared to those in ionic crystals and semiconductors.

Exact Green's function method of solar force-free magnetic-field computations with constant alpha. I - Theory and basic test cases

NASA Technical Reports Server (NTRS)

Chiu, Y. T.; Hilton, H. H.

1977-01-01

Exact closed-form solutions to the solar force-free magnetic-field boundary-value problem are obtained for constant alpha in Cartesian geometry by a Green's function approach. The uniqueness of the physical problem is discussed. Application of the exact results to practical solar magnetic-field calculations is free of series truncation errors and is at least as economical as the approximate methods currently in use. Results of some test cases are presented.

Spring constant of a tuning-fork sensor for dynamic force microscopy

PubMed Central

Lange, Manfred; Schmuck, Merlin; Schmidt, Nico; Möller, Rolf

2012-01-01

Summary We present an overview of experimental and numerical methods to determine the spring constant of a quartz tuning fork in qPlus configuration. The simple calculation for a rectangular cantilever is compared to the values obtained by the analysis of the thermal excitation and by the direct mechanical measurement of the force versus displacement. To elucidate the difference, numerical simulations were performed taking account of the real geometry including the glue that is used to mount the tuning fork. PMID:23365793

Are black holes springlike?

NASA Astrophysics Data System (ADS)

Good, Michael R. R.; Ong, Yen Chin

2015-02-01

A (3 +1 )-dimensional asymptotically flat Kerr black hole angular speed Ω+ can be used to define an effective spring constant, k =m Ω+2. Its maximum value is the Schwarzschild surface gravity, k =κ , which rapidly weakens as the black hole spins down and the temperature increases. The Hawking temperature is expressed in terms of the spring constant: 2 π T =κ -k . Hooke's law, in the extremal limit, provides the force F =1 /4 , which is consistent with the conjecture of maximum force in general relativity.

Probing fibronectin–antibody interactions using AFM force spectroscopy and lateral force microscopy

PubMed Central

Kulik, Andrzej J; Lee, Kyumin; Pyka-Fościak, Grazyna; Nowak, Wieslaw

2015-01-01

Summary The first experiment showing the effects of specific interaction forces using lateral force microscopy (LFM) was demonstrated for lectin–carbohydrate interactions some years ago. Such measurements are possible under the assumption that specific forces strongly dominate over the non-specific ones. However, obtaining quantitative results requires the complex and tedious calibration of a torsional force. Here, a new and relatively simple method for the calibration of the torsional force is presented. The proposed calibration method is validated through the measurement of the interaction forces between human fibronectin and its monoclonal antibody. The results obtained using LFM and AFM-based classical force spectroscopies showed similar unbinding forces recorded at similar loading rates. Our studies verify that the proposed lateral force calibration method can be applied to study single molecule interactions. PMID:26114080

Small forces that differ with prior motor experience can communicate movement goals during human-human physical interaction.

PubMed

Sawers, Andrew; Bhattacharjee, Tapomayukh; McKay, J Lucas; Hackney, Madeleine E; Kemp, Charles C; Ting, Lena H

2017-01-31

Physical interactions between two people are ubiquitous in our daily lives, and an integral part of many forms of rehabilitation. However, few studies have investigated forces arising from physical interactions between humans during a cooperative motor task, particularly during overground movements. As such, the direction and magnitude of interaction forces between two human partners, how those forces are used to communicate movement goals, and whether they change with motor experience remains unknown. A better understanding of how cooperative physical interactions are achieved in healthy individuals of different skill levels is a first step toward understanding principles of physical interactions that could be applied to robotic devices for motor assistance and rehabilitation. Interaction forces between expert and novice partner dancers were recorded while performing a forward-backward partnered stepping task with assigned "leader" and "follower" roles. Their position was recorded using motion capture. The magnitude and direction of the interaction forces were analyzed and compared across groups (i.e. expert-expert, expert-novice, and novice-novice) and across movement phases (i.e. forward, backward, change of direction). All dyads were able to perform the partnered stepping task with some level of proficiency. Relatively small interaction forces (10-30N) were observed across all dyads, but were significantly larger among expert-expert dyads. Interaction forces were also found to be significantly different across movement phases. However, interaction force magnitude did not change as whole-body synchronization between partners improved across trials. Relatively small interaction forces may communicate movement goals (i.e. "what to do and when to do it") between human partners during cooperative physical interactions. Moreover, these small interactions forces vary with prior motor experience, and may act primarily as guiding cues that convey information about movement goals rather than providing physical assistance. This suggests that robots may be able to provide meaningful physical interactions for rehabilitation using relatively small force levels.

Tibiofemoral wear in standard and non-standard squat: implication for total knee arthroplasty.

PubMed

Fekete, Gusztáv; Sun, Dong; Gu, Yaodong; Neis, Patric Daniel; Ferreira, Ney Francisco; Innocenti, Bernardo; Csizmadia, Béla M

2017-01-01

Due to the more resilient biomaterials, problems related to wear in total knee replacements (TKRs) have decreased but not disappeared. In the design-related factors, wear is still the second most important mechanical factor that limits the lifetime of TKRs and it is also highly influenced by the local kinematics of the knee. During wear experiments, constant load and slide-roll ratio is frequently applied in tribo-tests beside other important parameters. Nevertheless, numerous studies demonstrated that constant slide-roll ratio is not accurate approach if TKR wear is modelled, while instead of a constant load, a flexion-angle dependent tibiofemoral force should be involved into the wear model to obtain realistic results. A new analytical wear model, based upon Archard's law, is introduced, which can determine the effect of the tibiofemoral force and the varying slide-roll on wear between the tibiofemoral connection under standard and non-standard squat movement. The calculated total wear with constant slide-roll during standard squat was 5.5 times higher compared to the reference value, while if total wear includes varying slide-roll during standard squat, the calculated wear was approximately 6.25 times higher. With regard to non-standard squat, total wear with constant slide-roll during standard squat was 4.16 times higher than the reference value. If total wear included varying slide-roll, the calculated wear was approximately 4.75 times higher. It was demonstrated that the augmented force parameter solely caused 65% higher wear volume while the slide-roll ratio itself increased wear volume by 15% higher compared to the reference value. These results state that the force component has the major effect on wear propagation while non-standard squat should be proposed for TKR patients as rehabilitation exercise.

Tibiofemoral wear in standard and non-standard squat: implication for total knee arthroplasty

PubMed Central

Sun, Dong; Gu, Yaodong; Neis, Patric Daniel; Ferreira, Ney Francisco; Innocenti, Bernardo; Csizmadia, Béla M.

2017-01-01

Summary Introduction Due to the more resilient biomaterials, problems related to wear in total knee replacements (TKRs) have decreased but not disappeared. In the design-related factors, wear is still the second most important mechanical factor that limits the lifetime of TKRs and it is also highly influenced by the local kinematics of the knee. During wear experiments, constant load and slide-roll ratio is frequently applied in tribo-tests beside other important parameters. Nevertheless, numerous studies demonstrated that constant slide-roll ratio is not accurate approach if TKR wear is modelled, while instead of a constant load, a flexion-angle dependent tibiofemoral force should be involved into the wear model to obtain realistic results. Methods A new analytical wear model, based upon Archard’s law, is introduced, which can determine the effect of the tibiofemoral force and the varying slide-roll on wear between the tibiofemoral connection under standard and non-standard squat movement. Results The calculated total wear with constant slide-roll during standard squat was 5.5 times higher compared to the reference value, while if total wear includes varying slide-roll during standard squat, the calculated wear was approximately 6.25 times higher. With regard to non-standard squat, total wear with constant slide-roll during standard squat was 4.16 times higher than the reference value. If total wear included varying slide-roll, the calculated wear was approximately 4.75 times higher. Conclusions It was demonstrated that the augmented force parameter solely caused 65% higher wear volume while the slide-roll ratio itself increased wear volume by 15% higher compared to the reference value. These results state that the force component has the major effect on wear propagation while non-standard squat should be proposed for TKR patients as rehabilitation exercise. PMID:29721453

Cantilever spring constant calibration using laser Doppler vibrometry

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

Ohler, Benjamin

2007-06-15

Uncertainty in cantilever spring constants is a critical issue in atomic force microscopy (AFM) force measurements. Though numerous methods exist for calibrating cantilever spring constants, the accuracy of these methods can be limited by both the physical models themselves as well as uncertainties in their experimental implementation. Here we report the results from two of the most common calibration methods, the thermal tune method and the Sader method. These were implemented on a standard AFM system as well as using laser Doppler vibrometry (LDV). Using LDV eliminates some uncertainties associated with optical lever detection on an AFM. It also offersmore » considerably higher signal to noise deflection measurements. We find that AFM and LDV result in similar uncertainty in the calibrated spring constants, about 5%, using either the thermal tune or Sader methods provided that certain limitations of the methods and instrumentation are observed.« less

Bimodal atomic force microscopy driving the higher eigenmode in frequency-modulation mode: Implementation, advantages, disadvantages and comparison to the open-loop case.

PubMed

Ebeling, Daniel; Solares, Santiago D

2013-01-01

We present an overview of the bimodal amplitude-frequency-modulation (AM-FM) imaging mode of atomic force microscopy (AFM), whereby the fundamental eigenmode is driven by using the amplitude-modulation technique (AM-AFM) while a higher eigenmode is driven by using either the constant-excitation or the constant-amplitude variant of the frequency-modulation (FM-AFM) technique. We also offer a comparison to the original bimodal AFM method, in which the higher eigenmode is driven with constant frequency and constant excitation amplitude. General as well as particular characteristics of the different driving schemes are highlighted from theoretical and experimental points of view, revealing the advantages and disadvantages of each. This study provides information and guidelines that can be useful in selecting the most appropriate operation mode to characterize different samples in the most efficient and reliable way.

Flux-Feedback Magnetic-Suspension Actuator

NASA Technical Reports Server (NTRS)

Groom, Nelson J.

1990-01-01

Flux-feedback magnetic-suspension actuator provides magnetic suspension and control forces having linear transfer characteristics between force command and force output over large range of gaps. Hall-effect devices used as sensors for electronic feedback circuit controlling currents flowing in electromagnetic windings to maintain flux linking suspended element at substantially constant value independent of changes in length of gap. Technique provides effective method for maintenance of constant flux density in gap and simpler than previous methods. Applications include magnetic actuators for control of shapes and figures of antennas and of precise segmented reflectors, magnetic suspensions in devices for storage of angular momentum and/or kinetic energy, and systems for control, pointing, and isolation of instruments.

Three Dimensional Distribution of Sensitive Field and Stress Field Inversion of Force Sensitive Materials under Constant Current Excitation.

PubMed

Zhao, Shuanfeng; Liu, Min; Guo, Wei; Zhang, Chuanwei

2018-02-28

Force sensitive conductive composite materials are functional materials which can be used as the sensitive material of force sensors. However, the existing sensors only use one-dimensional electrical properties of force sensitive conductive materials. Even in tactile sensors, the measurement of contact pressure is achieved by large-scale arrays and the units of a large-scale array are also based on the one-dimensional electrical properties of force sensitive materials. The main contribution of this work is to study the three-dimensional electrical properties and the inversion method of three-dimensional stress field of a force sensitive material (conductive rubber), which pushes the application of force sensitive material from one dimensional to three-dimensional. First, the mathematical model of the conductive rubber current field distribution under a constant force is established by the effective medium theory, and the current field distribution model of conductive rubber with different geometry, conductive rubber content and conductive rubber relaxation parameters is deduced. Secondly, the inversion method of the three-dimensional stress field of conductive rubber is established, which provides a theoretical basis for the design of a new tactile sensor, three-dimensional stress field and space force based on force sensitive materials.

Simplified Relativistic Force Transformation Equation.

ERIC Educational Resources Information Center

Stewart, Benjamin U.

1979-01-01

A simplified relativistic force transformation equation is derived and then used to obtain the equation for the electromagnetic forces on a charged particle, calculate the electromagnetic fields due to a point charge with constant velocity, transform electromagnetic fields in general, derive the Biot-Savart law, and relate it to Coulomb's law.…

Molecular modelling of protein-protein/protein-solvent interactions

NASA Astrophysics Data System (ADS)

Luchko, Tyler

The inner workings of individual cells are based on intricate networks of protein-protein interactions. However, each of these individual protein interactions requires a complex physical interaction between proteins and their aqueous environment at the atomic scale. In this thesis, molecular dynamics simulations are used in three theoretical studies to gain insight at the atomic scale about protein hydration, protein structure and tubulin-tubulin (protein-protein) interactions, as found in microtubules. Also presented, in a fourth project, is a molecular model of solvation coupled with the Amber molecular modelling package, to facilitate further studies without the need of explicitly modelled water. Basic properties of a minimally solvated protein were calculated through an extended study of myoglobin hydration with explicit solvent, directly investigating water and protein polarization. Results indicate a close correlation between polarization of both water and protein and the onset of protein function. The methodology of explicit solvent molecular dynamics was further used to study tubulin and microtubules. Extensive conformational sampling of the carboxy-terminal tails of 8-tubulin was performed via replica exchange molecular dynamics, allowing the characterisation of the flexibility, secondary structure and binding domains of the C-terminal tails through statistical analysis methods. Mechanical properties of tubulin and microtubules were calculated with adaptive biasing force molecular dynamics. The function of the M-loop in microtubule stability was demonstrated in these simulations. The flexibility of this loop allowed constant contacts between the protofilaments to be maintained during simulations while the smooth deformation provided a spring-like restoring force. Additionally, calculating the free energy profile between the straight and bent tubulin configurations was used to test the proposed conformational change in tubulin, thought to cause microtubule destabilization. No conformational change was observed but a nucleotide dependent 'softening' of the interaction was found instead, suggesting that an entropic force in a microtubule configuration could be the mechanism of microtubule collapse. Finally, to overcome much of the computational costs associated with explicit soIvent calculations, a new combination of molecular dynamics with the 3D-reference interaction site model (3D-RISM) of solvation was integrated into the Amber molecular dynamics package. Our implementation of 3D-RISM shows excellent agreement with explicit solvent free energy calculations. Several optimisation techniques, including a new multiple time step method, provide a nearly 100 fold performance increase, giving similar computational performance to explicit solvent.

Study of scratch drive actuator force characteristics

NASA Astrophysics Data System (ADS)

Li, Lijie; Brown, J. Gordon; Uttamchandani, Deepak

2002-11-01

Microactuators are one of the key components in MEMS technology, and various designs have been realized through different fabrication processes. One type of microactuator commonly used is the scratch drive actuator (SDA) that is frequently fabricated by surface micromachining processes. An experimental investigation has been conducted on the force characteristics of SDAs fabricated using the JDSU Microsystems MUMPs process. One-, two-, three- and four-plate SDAs connected to box-springs have been designed and fabricated for these experiments using MUMPs run 44. The spring constant for the box-springs has been calculated by FEM using ANSYS software. The product of the spring constant and spring extension is used to measure the forces produced by these SDAs. It is estimated that the forces produced exceed 250 μN from a one-plate SDA and 850 μN from a four-plate SDA.

Accounting for elite indoor 200 m sprint results

PubMed Central

Usherwood, James R; Wilson, Alan M

2005-01-01

Times for indoor 200 m sprint races are notably worse than those for outdoor races. In addition, there is a considerable bias against competitors drawn in inside lanes (with smaller bend radii). Centripetal acceleration requirements increase average forces during sprinting around bends. These increased forces can be modulated by changes in duty factor (the proportion of stride the limb is in contact with the ground). If duty factor is increased to keep limb forces constant, and protraction time and distance travelled during stance are unchanging, bend-running speeds are reduced. Here, we use results from the 2004 Olympics and World Indoor Championships to show quantitatively that the decreased performances in indoor competition, and the bias by lane number, are consistent with this ‘constant limb force’ hypothesis. Even elite athletes appear constrained by limb forces. PMID:17148323

Transient interaction between a reaction control jet and a hypersonic crossflow

NASA Astrophysics Data System (ADS)

Miller, Warrick A.; Medwell, Paul R.; Doolan, Con J.; Kim, Minkwan

2018-04-01

This paper presents a numerical study that focuses on the transient interaction between a reaction control jet and a hypersonic crossflow with a laminar boundary layer. The aim is to better understand the underlying physical mechanisms affecting the resulting surface pressure and control force. Implicit large-eddy simulations were performed with a round, sonic, perfect air jet issuing normal to a Mach 5 crossflow over a flat plate with a laminar boundary layer, at a jet-to-crossflow momentum ratio of 5.3 and a pressure ratio of 251. The pressure distribution induced on the flat plate is unsteady and is influenced by vortex structures that form around the jet. A horseshoe vortex structure forms upstream and consists of six vortices: two quasi-steady vortices and two co-rotating vortex pairs that periodically coalesce. Shear-layer vortices shed periodically and cause localised high pressure regions that convect downstream with constant velocity. A longitudinal counter-rotating vortex pair is present downstream of the jet and is formed from a series of trailing vortices which rotate about a common axis. Shear-layer vortex shedding causes periodic deformation of barrel and bow shocks. This changes the location of boundary layer separation which also affects the normal force on the plate.

Challenging the cosmological constant

NASA Astrophysics Data System (ADS)

Kaloper, Nemanja

2007-09-01

We outline a dynamical dark energy scenario whose signatures may be simultaneously tested by astronomical observations and laboratory experiments. The dark energy is a field with slightly sub-gravitational couplings to matter, a logarithmic self-interaction potential with a scale tuned to ˜10 eV, as is usual in quintessence models, and an effective mass m influenced by the environmental energy density. Its forces may be suppressed just below the current bounds by the chameleon-like mimicry, whereby only outer layers of mass distributions, of thickness 1/m, give off appreciable long range forces. After inflation and reheating, the field is relativistic, and attains a Planckian expectation value before Hubble friction freezes it. This can make gravity in space slightly stronger than on Earth. During the matter era, interactions with nonrelativistic matter dig a minimum close to the Planck scale. However, due to its sub-gravitational matter couplings the field will linger away from this minimum until the matter energy density dips below ˜10 eV. Then it starts to roll to the minimum, driving a period of cosmic acceleration. Among the signatures of this scenario may be dark energy equation of state w≠-1, stronger gravity in dilute mediums, that may influence BBN and appear as an excess of dark matter, and sub-millimeter corrections to Newton's law, close to the present laboratory limits.

Effect of using poles on foot-ground kinetics during stance phase in trail running.

PubMed

Daviaux, Yannick; Hintzy, Frédérique; Samozino, Pierre; Horvais, Nicolas

2013-01-01

The aim of this study was to investigate the effect of using poles on foot-ground interaction during trail running with slopes of varying incline. Ten runners ran on a loop track representative of a trail running field situation with uphill (+9°), level and downhill (-6°) sections at fixed speed (3.2 m.s(-1)). Experimental conditions included running with (WP) and without (NP) the use of poles for each of the three slopes. Several quantitative and temporal foot-ground interaction parameters were calculated from plantar pressure data measured with a portable device. Using poles induced a decrease in plantar pressure intensity even when the running velocity stayed constant. However, the localisation and the magnitude of this decrease depended on the slope situations. During WP level running, regional analysis of the foot highlighted a decrease of the force time integral (FTI) for absolute (FTIabs; -12.6%; P<0.05) and relative values (FTIrel; -14.3%; P<0.05) in the medial forefoot region. FTIabs (-14.2%; P<0.05) and duration of force application (Δt; -13.5%; P<0.05) also decreased in the medial heel region when WP downhill running. These results support a facilitating effect of pole use for propulsion during level running and for the absorption phase during downhill running.

Interaction analysis of chimeric metal-binding green fluorescent protein and artificial solid-supported lipid membrane by quartz crystal microbalance and atomic force microscopy.

PubMed

Prachayasittikul, Virapong; Isarankura Na Ayudhya, Chartchalerm; Hilterhaus, Lutz; Hinz, Andreas; Tantimongcolwat, Tanawut; Galla, Hans-Joachim

2005-02-04

Non-specific adsorption and specific interaction between a chimeric green fluorescent protein (GFP) carrying metal-binding region and the immobilized zinc ions on artificial solid-supported lipid membranes was investigated using the quartz crystal microbalance technique and the atomic force microscopy (AFM). Supported lipid bilayer, composed of octanethiol and 1,2-dipalmitoyl-sn-glycero-3-phosphocholine/1,2-dioleoyl-sn-glycero-3-[N-(5-amino-1-carboxypentyl iminodiacetic acid)succinyl] (NTA-DOGS)-Zn2+, was formed on the gold electrode of quartz resonator (5 MHz). Binding of the chimeric GFP to zinc ions resulted in a rapid decrease of resonance frequency. Reversibility of the process was demonstrated via the removal of metal ions by EDTA. Nanoscale structural orientation of the chimeric GFP on the membrane was imaged by AFM. Association constant of the specific binding to metal ions was 2- to 3-fold higher than that of the non-specific adsorption, which was caused by the fluidization effect of the metal-chelating lipid molecules as well as the steric hindrance effect. This infers a possibility for a further development of biofunctionalized membrane. However, maximization is needed in order to attain closer advancement to a membrane-based sensor device.

AFM nanoscale indentation in air of polymeric and hybrid materials with highly different stiffness

NASA Astrophysics Data System (ADS)

Suriano, Raffaella; Credi, Caterina; Levi, Marinella; Turri, Stefano

2014-08-01

In this study, nanomechanical properties of a variety of polymeric materials was investigated by means of AFM. In particular, selecting different AFM probes, poly(methyl methacrylate) (PMMA), polydimethylsiloxane (PDMS) bulk samples, sol-gel hybrid thin films and hydrated hyaluronic acid hydrogels were indented in air to determine the elastic modulus. The force-distance curves and the indentation data were found to be greatly affected by the cantilever stiffness and by tip geometry. AFM indentation tests show that the choice of the cantilever spring constant and of tip shape is crucially influenced by elastic properties of samples. When adhesion-dominated interactions occur between the tip and the surface of samples, force-displacement curves reveal that a suitable functionalization of AFM probes allows the control of such interactions and the extraction of Young' modulus from AFM curves that would be otherwise unfeasible. By applying different mathematical models depending on AFM probes and materials under investigation, the values of Young's modulus were obtained and compared to those measured by rheological and dynamic mechanical analysis or to literature data. Our results show that a wide range of elastic moduli (10 kPa-10 GPa) can be determined by AFM in good agreement with those measured by conventional macroscopic measurements.

Anticipatory adjustments to abrupt changes of opposing forces.

PubMed

Rapp, Katrin; Heuer, Herbert

2015-01-01

Anticipatory adjustments to abrupt load changes are based on task-specific predictive information. The authors asked whether anticipatory adjustments to abrupt offsets of horizontal forces are related to expectancy. In two experiments participants held a position against an opposing force or moved against it. At force offset they had to stop rapidly. Duration of the opposing force or distance moved against it varied between blocks of trials and was constant within each block, or it varied from trial to trial. These two variations resulted in opposite changes of the expectancy of force offset with the passage of time or distance. With constant force durations or distances in each block of trials, anticipatory adjustments tended to be poorest with the longest duration or distance, but with variable force durations or distances they tended to be best with the longest duration or distance. Thus anticipatory adjustments were related to expectancy rather than time or distance per se. Anticipatory adjustments resulted in shorter peak amplitudes of the involuntary movements, accompanied by longer movement times in Experiment 1 and faster movement times in Experiment 2. Thus, for different states of the limb at abrupt dynamic changes anticipatory adjustments involve different mechanisms that modulate different mechanical characteristics.

The Saturn management concept

NASA Technical Reports Server (NTRS)

Bilstein, R. E.

1974-01-01

Management of the Saturn launch vehicles was an evolutionary process, requiring constant interaction between NASA Headquarters, the Marshall Space Flight Center (particularly the Saturn 5 Program Office), and the various prime contractors. Successful Saturn management was a blend of the decades of experience of the von Braun team, management concepts from the Army, Navy, Air Force, and Government, and private industry. The Saturn 5 Program Office shared a unique relationship with the Apollo Program Office at NASA Headquarters. Much of the success of the Saturn 5 Program Office was based on its painstaking attention to detail, emphasis on individual responsibilities (backed up by comprehensive program element plans and management matrices), and a high degree of visibility as embodied in the Program Control Center.

The search for safety, control, and voice for mothers living with the legacy of childhood violence experiences: a critical feminist narrative inquiry.

PubMed

Pitre, Nicole Y; Kushner, Kaysi E; Hegadoren, Kathy M

2011-01-01

We explored the experiences of 12 women who mothered their children while they encountered challenges stemming from the legacy of childhood violence experiences. We examined the participants' narratives through critical, feminist, and symbolic interaction lenses to locate the forces and conditions facilitating and constraining women's mothering choices and decisions. Women's stories revealed their agency in the face of enduring distrust experiences. Women were determined to "change the story." They met pervasive self-doubt with a "search for anchors" and "constant comparisons." Persistent distrust of others meant women relied on "hypervigilance" and "gatekeeping." Implications for knowledge development, research, and practice are discussed.

Ponderomotive ion acceleration in dense magnetized laser-irradiated thick target plasmas

NASA Astrophysics Data System (ADS)

Sinha, Ujjwal; Kaw, Predhiman

2012-03-01

When a circularly polarized laser pulse falls on an overdense plasma, it displaces the electrons via ponderomotive force creating a double layer. The double layer constitutes of an ion and electron sheath with in which the electrostatic field present is responsible for ion acceleration. In this paper, we have analyzed the effect a static longitudinal magnetic field has over the ion acceleration mechanism. The longitudinal magnetic field changes the plasma dielectric constant due to cyclotron effects which in turn enhances or reduces the ponderomotive force exerted by the laser depending on whether the laser is left or right circularly polarized. Also, the analysis of the ion space charge region present behind the ion sheath of the laser piston that undergoes coulomb explosion has been explored for the first time. We have studied the interaction of an incoming ion beam with the laser piston and the ion space charge. It has been found that the exploding ion space charge has the ability to act as an energy amplifier for incoming ion beams.

Induction of cell death by magnetic particles in response to a gradient magnetic field inside a uniform magnetic field

NASA Astrophysics Data System (ADS)

Amaya-Jaramillo, Carlos David; Pérez-Portilla, Adriana Patricia; Serrano-Olmedo, José Javier; Ramos-Gómez, Milagros

2017-10-01

A new instrument based on a magnetic force produced by an alternating magnetic field gradient, which is obtained through Maxwell coils, inside a constant field magnet has been designed and used to produce cell death. We have determined the interaction of microparticles and cells under different conditions such as incubation time with microparticles, particle size, magnetic field exposition time, and different current waveforms at different frequencies to produce a magnetic field gradient. We determined that the highest rate of cell death occurs at a frequency of 1 Hz with a square waveform and 1 h of irradiation. This method could be of great interest to remove cancer cells due mainly to the alterations in stiffness observed in the membranes of the tumor cells. Cancer cells can be eliminated in response to the forces caused by the movement of magnetic nanoparticles of the appropriate size under the application of a specific magnetic field. [Figure not available: see fulltext.

How are tonic and phasic cardiovascular changes related to central motor command?

PubMed

Jennings, J R; van der Molen, M W; Brock, K; Somsen, R J

1993-07-01

We examined the influence of central motor command on heart rate, respiration, and peripheral vascular activity. Central command was enhanced or reduced using tendon vibration. Muscle tension was held constant permitting the examination of variation in central command. Experiment 1 demonstrated in 13 college-aged males an enhancement of heart rate and vascular responses to an isometric, extensor contraction when vibration of the flexor tendon was added. Experiment 2 asked whether changes in central command interacted with phasic cardiovascular changes such as stimulus-linked anticipatory cardiac deceleration. Twenty college-aged males performed either an isometric flexor or extensor contraction with or without flexor tendon vibration. As expected, vibration enhanced cardiovascular change with extensor contraction more than with flexor contraction. Relative to control contractions, however, the flexor change was not an absolute decrease in cardiovascular change. More importantly, tendon vibration failed to alter phasic cardiovascular changes. Force and central commands for force induce cardiovascular change, but this change seems independent of phasic changes induced by the anticipation and processing of environmental stimuli.

Unifying Physics

NASA Astrophysics Data System (ADS)

Goradia, Shantilal

2013-04-01

Century old GR fails to unify quantum physics, nuclear force or distinguish between the mass of living bodies from inert mass. Probabilistic gravity [1] explains strong coupling (nuclear force). The natural log of the age of the universe, 10E60 in Planck times, equaling 137 (1/Alpha) extends physics to deeper science, if we stand on the shoulders of giants like Feynman and Gamow. Implications of [1] are that it is not the earth, but M and S numbers of the particles of the earth are remotely interacting with corresponding numbers of the particles of the moon and the sun respectively, neglecting other heavenly bodies in this short draft. This new physics is likely to enable creative scientific minds to throw light on a theoretical basis for an otherwise arbitrary cosmological constant, uniformity of microwave background, further vindication of Boltzmann, quantum informatics, Einstein’s later publicized views and more, eliminating the need to spend money for implicitly nonexistent quantum gravity and graviton.[4pt] [1] Journal of Physical Science and Applications 2 (7) (2012) 265-268.

Binding, stability, and antioxidant activity of quercetin with soy protein isolate particles.

PubMed

Wang, Yufang; Wang, Xiaoyong

2015-12-01

This work is to study the potential of particles fabricated from soy protein isolate (SPI) as a protective carrier for quercetin. When the concentration of SPI particles increases from 0 to 0.35 g/L, quercetin gives a gradually increased fluorescence intensity and fluorescence anisotropy. The addition of quercetin can highly quench the intrinsic fluorescence of SPI particles. These results are explained in terms of the binding of quercetin to the hydrophobic pockets of SPI particles mainly through the hydrophobic force together with the hydrogen bonding. The small difference in the binding constants at 25 and 40 °C suggests the structural stability of SPI particles. The relative changes in values of Gibbs energy, enthalpy, and entropy indicate that the binding of quercetin with SPI particles is spontaneous and hydrophobic interaction is the major force. Furthermore, SPI particles are superior to native SPI for improving the stability and radical scavenging activity of quercetin. Copyright © 2015 Elsevier Ltd. All rights reserved.