Deriving force field parameters for coordination complexes
Norrby, Per-Ola; Brandt, Peter
2001-01-01
The process of deriving molecular mechanics force fields for coordination complexes is outlined. Force field basics are introduced with an emphasis on special requirements for metal complexes. The review is then focused on how to set up the initial model, define the target, refine the parameters......, and validate the final force field, Alternatives to force field derivation are discussed briefly....
Martini Force Field Parameters for Glycolipids
Lopez, Cesar A.; Sovova, Zofie; van Eerden, Floris J.; de Vries, Alex H.; Marrink, Siewert J.
We present an extension of the Martini coarse-grained force field to glycolipids. The glycolipids considered here are the glycoglycerolipids monogalactosyldiacylglycerol (MGDG), sulfoquinovosyldiacylglycerol (SQDG), digalactosyldiacylglycerol (DGDG), and phosphatidylinositol (PI) and its
Intermolecular Force Field Parameters Optimization for Computer Simulations of CH4 in ZIF-8
Phannika Kanthima
2016-01-01
Full Text Available The differential evolution (DE algorithm is applied for obtaining the optimized intermolecular interaction parameters between CH4 and 2-methylimidazolate ([C4N2H5]− using quantum binding energies of CH4-[C4N2H5]− complexes. The initial parameters and their upper/lower bounds are obtained from the general AMBER force field. The DE optimized and the AMBER parameters are then used in the molecular dynamics (MD simulations of CH4 molecules in the frameworks of ZIF-8. The results show that the DE parameters are better for representing the quantum interaction energies than the AMBER parameters. The dynamical and structural behaviors obtained from MD simulations with both sets of parameters are also of notable differences.
Lynch, Vickie E.; Borreguero, Jose M. [Neutron Data Analysis & Visualization Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37831 (United States); Bhowmik, Debsindhu [Computational Sciences & Engineering Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37831 (United States); Ganesh, Panchapakesan; Sumpter, Bobby G. [Center for Nanophase Material Sciences, Oak Ridge National Laboratory, Oak Ridge, TN, 37831 (United States); Computational Sciences & Engineering Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37831 (United States); Proffen, Thomas E. [Neutron Data Analysis & Visualization Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37831 (United States); Goswami, Monojoy, E-mail: goswamim@ornl.gov [Center for Nanophase Material Sciences, Oak Ridge National Laboratory, Oak Ridge, TN, 37831 (United States); Computational Sciences & Engineering Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37831 (United States)
2017-07-01
Graphical abstract: - Highlights: • An automated workflow to optimize force-field parameters. • Used the workflow to optimize force-field parameter for a system containing nanodiamond and tRNA. • The mechanism relies on molecular dynamics simulation and neutron scattering experimental data. • The workflow can be generalized to any other experimental and simulation techniques. - Abstract: Large-scale simulations and data analysis are often required to explain neutron scattering experiments to establish a connection between the fundamental physics at the nanoscale and data probed by neutrons. However, to perform simulations at experimental conditions it is critical to use correct force-field (FF) parameters which are unfortunately not available for most complex experimental systems. In this work, we have developed a workflow optimization technique to provide optimized FF parameters by comparing molecular dynamics (MD) to neutron scattering data. We describe the workflow in detail by using an example system consisting of tRNA and hydrophilic nanodiamonds in a deuterated water (D{sub 2}O) environment. Quasi-elastic neutron scattering (QENS) data show a faster motion of the tRNA in the presence of nanodiamond than without the ND. To compare the QENS and MD results quantitatively, a proper choice of FF parameters is necessary. We use an efficient workflow to optimize the FF parameters between the hydrophilic nanodiamond and water by comparing to the QENS data. Our results show that we can obtain accurate FF parameters by using this technique. The workflow can be generalized to other types of neutron data for FF optimization, such as vibrational spectroscopy and spin echo.
AMOEBA Polarizable Force Field Parameters of the Heme Cofactor in Its Ferrous and Ferric Forms.
Wu, Xiaojing; Clavaguera, Carine; Lagardère, Louis; Piquemal, Jean-Philip; de la Lande, Aurélien
2018-04-16
We report the first parameters of the heme redox cofactors for the polarizable AMOEBA force field in both the ferric and ferrous forms. We consider two types of complexes, one with two histidine side chains as axial ligands and one with a histidine and a methionine side chain as ligands. We have derived permanent multipoles from second-order Møller-Plesset perturbation theory (MP2). The sets of parameters have been validated in a first step by comparison of AMOEBA interaction energies of heme and a collection of biologically relevant molecules with MP2 and Density Functional Theory (DFT) calculations. In a second validation step, we consider interaction energies with large aggregates comprising around 80 H 2 O molecules. These calculations are repeated for 30 structures extracted from semiempirical PM7 DM simulations. Very encouraging agreement is found between DFT and the AMOEBA force field, which results from an accurate treatment of electrostatic interactions. We finally report long (10 ns) MD simulations of cytochromes in two redox states with AMOEBA testing both the 2003 and 2014 AMOEBA water models. These simulations have been carried out with the TINKER-HP (High Performance) program. In conclusion, owing to their ubiquity in biology, we think the present work opens a wide array of applications of the polarizable AMOEBA force field on hemeproteins.
Ligandbook: an online repository for small and drug-like molecule force field parameters.
Domanski, Jan; Beckstein, Oliver; Iorga, Bogdan I
2017-06-01
Ligandbook is a public database and archive for force field parameters of small and drug-like molecules. It is a repository for parameter sets that are part of published work but are not easily available to the community otherwise. Parameter sets can be downloaded and immediately used in molecular dynamics simulations. The sets of parameters are versioned with full histories and carry unique identifiers to facilitate reproducible research. Text-based search on rich metadata and chemical substructure search allow precise identification of desired compounds or functional groups. Ligandbook enables the rapid set up of reproducible molecular dynamics simulations of ligands and protein-ligand complexes. Ligandbook is available online at https://ligandbook.org and supports all modern browsers. Parameters can be searched and downloaded without registration, including access through a programmatic RESTful API. Deposition of files requires free user registration. Ligandbook is implemented in the PHP Symfony2 framework with TCL scripts using the CACTVS toolkit. oliver.beckstein@asu.edu or bogdan.iorga@cnrs.fr ; contact@ligandbook.org . Supplementary data are available at Bioinformatics online. © The Author 2017. Published by Oxford University Press.
Improved Parameters for the Martini Coarse-Grained Protein Force Field
de Jong, Djurre H.; Singh, Gurpreet; Bennett, W. F. Drew; Arnarez, Clement; Wassenaar, Tsjerk A.; Schafer, Lars V.; Periole, Xavier; Tieleman, D. Peter; Marrink, Siewert J.
The Martini coarse-grained force field has been successfully used for simulating a wide range of (bio)molecular systems. Recent progress in our ability to test the model against fully atomistic force fields, however, has revealed some shortcomings. Most notable, phenylalanine and proline were too
Toward Structure Prediction for Short Peptides Using the Improved SAAP Force Field Parameters
Kenichi Dedachi
2013-01-01
Full Text Available Based on the observation that Ramachandran-type potential energy surfaces of single amino acid units in water are in good agreement with statistical structures of the corresponding amino acid residues in proteins, we recently developed a new all-atom force field called SAAP, in which the total energy function for a polypeptide is expressed basically as a sum of single amino acid potentials and electrostatic and Lennard-Jones potentials between the amino acid units. In this study, the SAAP force field (SAAPFF parameters were improved, and classical canonical Monte Carlo (MC simulation was carried out for short peptide models, that is, Met-enkephalin and chignolin, at 300 K in an implicit water model. Diverse structures were reasonably obtained for Met-enkephalin, while three folded structures, one of which corresponds to a native-like structure with three native hydrogen bonds, were obtained for chignolin. The results suggested that the SAAP-MC method is useful for conformational sampling for the short peptides. A protocol of SAAP-MC simulation followed by structural clustering and examination of the obtained structures by ab initio calculation or simply by the number of the hydrogen bonds (or the hardness was demonstrated to be an effective strategy toward structure prediction for short peptide molecules.
Force-field parameters of the Psi and Phi around glycosidic bonds to oxygen and sulfur atoms.
Saito, Minoru; Okazaki, Isao
2009-12-01
The Psi and Phi torsion angles around glycosidic bonds in a glycoside chain are the most important determinants of the conformation of a glycoside chain. We determined force-field parameters for Psi and Phi torsion angles around a glycosidic bond bridged by a sulfur atom, as well as a bond bridged by an oxygen atom as a preparation for the next study, i.e., molecular dynamics free energy calculations for protein-sugar and protein-inhibitor complexes. First, we extracted the Psi or Phi torsion energy component from a quantum mechanics (QM) total energy by subtracting all the molecular mechanics (MM) force-field components except for the Psi or Phi torsion angle. The Psi and Phi energy components extracted (hereafter called "the remaining energy components") were calculated for simple sugar models and plotted as functions of the Psi and Phi angles. The remaining energy component curves of Psi and Phi were well represented by the torsion force-field functions consisting of four and three cosine functions, respectively. To confirm the reliability of the force-field parameters and to confirm its compatibility with other force-fields, we calculated adiabatic potential curves as functions of Psi and Phi for the model glycosides by adopting the Psi and Phi force-field parameters obtained and by energetically optimizing other degrees of freedom. The MM potential energy curves obtained for Psi and Phi well represented the QM adiabatic curves and also these curves' differences with regard to the glycosidic oxygen and sulfur atoms. Our Psi and Phi force-fields of glycosidic oxygen gave MM potential energy curves that more closely represented the respective QM curves than did those of the recently developed GLYCAM force-field. (c) 2009 Wiley Periodicals, Inc.
Pavlova, Anna; Parks, Jerry M; Gumbart, James C
2018-02-13
Corrinoid cofactors such as cobalamin are used by many enzymes and are essential for most living organisms. Therefore, there is broad interest in investigating cobalamin-protein interactions with molecular dynamics simulations. Previously developed parameters for cobalamins are based mainly on crystal structure data. Here, we report CHARMM-compatible force field parameters for several corrinoids developed from quantum mechanical calculations. We provide parameters for corrinoids in three oxidation states, Co 3+ , Co 2+ , and Co 1+ , and with various axial ligands. Lennard-Jones parameters for the cobalt center in the Co(II) and Co(I) states were optimized using a helium atom probe, and partial atomic charges were obtained with a combination of natural population analysis (NPA) and restrained electrostatic potential (RESP) fitting approaches. The Force Field Toolkit was used to optimize all bonded terms. The resulting parameters, determined solely from calculations of cobalamin alone or in water, were then validated by assessing their agreement with density functional theory geometries and by analyzing molecular dynamics simulation trajectories of several corrinoid proteins for which X-ray crystal structures are available. In each case, we obtained excellent agreement with the reference data. In comparison to previous CHARMM-compatible parameters for cobalamin, we observe a better agreement for the fold angle and lower RMSD in the cobalamin binding site. The approach described here is readily adaptable for developing CHARMM-compatible force-field parameters for other corrinoids or large biomolecules.
Snyder, James A; Abramyan, Tigran; Yancey, Jeremy A; Thyparambil, Aby A; Wei, Yang; Stuart, Steven J; Latour, Robert A
2012-12-01
Adsorption free energies for eight host-guest peptides (TGTG-X-GTGT, with X = N, D, G, K, F, T, W, and V) on two different silica surfaces [quartz (100) and silica glass] were calculated using umbrella sampling and replica exchange molecular dynamics and compared with experimental values determined by atomic force microscopy. Using the CHARMM force field, adsorption free energies were found to be overestimated (i.e., too strongly adsorbing) by about 5-9 kcal/mol compared to the experimental data for both types of silica surfaces. Peptide adsorption behavior for the silica glass surface was then adjusted using a modified version of the CHARMM program, which we call dual force-field CHARMM, which allows separate sets of nonbonded parameters (i.e., partial charge and Lennard-Jones parameters) to be used to represent intra-phase and inter-phase interactions within a given molecular system. Using this program, interfacial force field (IFF) parameters for the peptide-silica glass systems were corrected to obtain adsorption free energies within about 0.5 kcal/mol of their respective experimental values, while IFF tuning for the quartz (100) surface remains for future work. The tuned IFF parameter set for silica glass will subsequently be used for simulations of protein adsorption behavior on silica glass with greater confidence in the balance between relative adsorption affinities of amino acid residues and the aqueous solution for the silica glass surface.
Müller, Erich A; Jackson, George
2014-01-01
A description of fluid systems with molecular-based algebraic equations of state (EoSs) and by direct molecular simulation is common practice in chemical engineering and the physical sciences, but the two approaches are rarely closely coupled. The key for an integrated representation is through a well-defined force field and Hamiltonian at the molecular level. In developing coarse-grained intermolecular potential functions for the fluid state, one typically starts with a detailed, bottom-up quantum-mechanical or atomic-level description and then integrates out the unwanted degrees of freedom using a variety of techniques; an iterative heuristic simulation procedure is then used to refine the parameters of the model. By contrast, with a top-down technique, one can use an accurate EoS to link the macroscopic properties of the fluid and the force-field parameters. We discuss the latest developments in a top-down representation of fluids, with a particular focus on a group-contribution formulation of the statistical associating fluid theory (SAFT-γ). The accurate SAFT-γ EoS is used to estimate the parameters of the Mie force field, which can then be used with confidence in direct molecular simulations to obtain thermodynamic, structural, interfacial, and dynamical properties that are otherwise inaccessible from the EoS. This is exemplified for several prototypical fluids and mixtures, including carbon dioxide, hydrocarbons, perfluorohydrocarbons, and aqueous surfactants.
Bachmann, Stephan J; Lin, Zhixiong; Stafforst, Thorsten; van Gunsteren, Wilfred F; Dolenc, Jožica
2014-01-14
The technique of one-step perturbation to explore the relation between particular force-field parameters on the one hand and particular properties of a biomolecular system on the other hand from one or a few molecular dynamics simulations is applied to investigate the dependence of the free enthalpy of dimer formation and of crystal dissolution of a self-complementary fragment (H-CGTACG-NH2) of peptide nucleic acid, PNA, a mimic of DNA. The simulations show that PNA dimer formation in aqueous solution is favored by a decrease in the base charges with respect to values of the GROMOS 45A4 force field, while it is disfavored by a decrease in the backbone charges. In contrast, crystal dissolution of the PNA dimer is favored by a decrease in base charges, while a variation of backbone charges has a minor effect on this free enthalpy change. These opposite effects in a crystalline versus aqueous solution environment can be understood from the different water contents for these systems and have consequences for biomolecular force-field development.
Consistent force fields for saccharides
Rasmussen, Kjeld
1999-01-01
Consistent force fields for carbohydrates were hitherto developed by extensive optimization ofpotential energy function parameters on experimental data and on ab initio results. A wide range of experimental data is used: internal structures obtained from gas phase electron diffraction and from x......-anomeric effects are accounted for without addition of specific terms. The work is done in the framework of the Consistent Force Field which originatedin Israel and was further developed in Denmark. The actual methods and strategies employed havebeen described previously. Extensive testing of the force field...
Horta, Bruno A C; Merz, Pascal T; Fuchs, Patrick F J; Dolenc, Jozica; Riniker, Sereina; Hünenberger, Philippe H
2016-08-09
This article reports on the calibration and validation of a new GROMOS-compatible parameter set 2016H66 for small organic molecules in the condensed phase. The calibration is based on 62 organic molecules spanning the chemical functions alcohol, ether, aldehyde, ketone, carboxylic acid, ester, amine, amide, thiol, sulfide, and disulfide, as well as aromatic compounds and nucleic-acid bases. For 57 organic compounds, the calibration targets are the experimental pure-liquid density ρliq and the vaporization enthalpy ΔHvap, as well as the hydration free energy ΔGwat and the solvation free energy ΔGche in cyclohexane, at atmospheric pressure and at (or close to) room temperature. The final root-mean-square deviations (RMSD) for these four quantities over the set of compounds are 32.4 kg m(-3), 3.5 kJ mol(-1), 4.1 kJ mol(-1), and 2.1 kJ mol(-1), respectively, and the corresponding average deviations (AVED) are 1.0 kg m(-3), 0.2 kJ mol(-1), 2.6 kJ mol(-1), and 1.0 kJ mol(-1), respectively. For the five nucleic-acid bases, the parametrization is performed by transferring the final 2016H66 parameters from analogous organic compounds followed by a slight readjustment of the charges to reproduce the experimental water-to-chloroform transfer free energies ΔGtrn. The final RMSD for this quantity over the five bases is 1.7 kJ mol(-1), and the corresponding AVED is 0.8 kJ mol(-1). As an initial validation of the 2016H66 set, seven additional thermodynamic, transport, and dielectric properties are calculated for the 57 organic compounds in the liquid phase. The agreement with experiment in terms of these additional properties is found to be reasonable, with significant deviations typically affecting either a specific chemical function or a specific molecule. This suggests that in most cases, a classical force-field description along with a careful parametrization against ρliq, ΔHvap, ΔGwat, and ΔGche results in a model that appropriately describes the liquid in terms of
Soares, T. A. [ETH Hoenggerberg Zuerich, Laboratory of Physical Chemistry (Switzerland); Daura, X. [Universitat Autonoma de Barcelona, InstitucioCatalana de Recerca i Estudis Avancats and Institut de Biotecnologia i Biomedicina (Spain); Oostenbrink, C. [ETH Hoenggerberg Zuerich, Laboratory of Physical Chemistry (Switzerland); Smith, L. J. [University of Oxford, Oxford Centre for Molecular Sciences, Central Chemistry Laboratory (United Kingdom); Gunsteren, W. F. van [ETH Hoenggerberg Zuerich, Laboratory of Physical Chemistry (Switzerland)], E-mail: wfvgn@igc.phys.chem.ethz.ch
2004-12-15
The quality of molecular dynamics (MD) simulations of proteins depends critically on the biomolecular force field that is used. Such force fields are defined by force-field parameter sets, which are generally determined and improved through calibration of properties of small molecules against experimental or theoretical data. By application to large molecules such as proteins, a new force-field parameter set can be validated. We report two 3.5 ns molecular dynamics simulations of hen egg white lysozyme in water applying the widely used GROMOS force-field parameter set 43A1 and a new set 45A3. The two MD ensembles are evaluated against NMR spectroscopic data NOE atom-atom distance bounds, {sup 3}J{sub NH{alpha}} and {sup 3}J{sub {alpha}}{sub {beta}} coupling constants, and {sup 1}5N relaxation data. It is shown that the two sets reproduce structural properties about equally well. The 45A3 ensemble fulfills the atom-atom distance bounds derived from NMR spectroscopy slightly less well than the 43A1 ensemble, with most of the NOE distance violations in both ensembles involving residues located in loops or flexible regions of the protein. Convergence patterns are very similar in both simulations atom-positional root-mean-square differences (RMSD) with respect to the X-ray and NMR model structures and NOE inter-proton distances converge within 1.0-1.5 ns while backbone {sup 3}J{sub HN{alpha}}-coupling constants and {sup 1}H- {sup 1}5N order parameters take slightly longer, 1.0-2.0 ns. As expected, side-chain {sup 3}J{sub {alpha}}{sub {beta}}-coupling constants and {sup 1}H- {sup 1}5N order parameters do not reach full convergence for all residues in the time period simulated. This is particularly noticeable for side chains which display rare structural transitions. When comparing each simulation trajectory with an older and a newer set of experimental NOE data on lysozyme, it is found that the newer, larger, set of experimental data agrees as well with each of the
Soares, T. A.; Daura, X.; Oostenbrink, C.; Smith, L. J.; Gunsteren, W. F. van
2004-01-01
The quality of molecular dynamics (MD) simulations of proteins depends critically on the biomolecular force field that is used. Such force fields are defined by force-field parameter sets, which are generally determined and improved through calibration of properties of small molecules against experimental or theoretical data. By application to large molecules such as proteins, a new force-field parameter set can be validated. We report two 3.5 ns molecular dynamics simulations of hen egg white lysozyme in water applying the widely used GROMOS force-field parameter set 43A1 and a new set 45A3. The two MD ensembles are evaluated against NMR spectroscopic data NOE atom-atom distance bounds, 3 J NHα and 3 J αβ coupling constants, and 1 5N relaxation data. It is shown that the two sets reproduce structural properties about equally well. The 45A3 ensemble fulfills the atom-atom distance bounds derived from NMR spectroscopy slightly less well than the 43A1 ensemble, with most of the NOE distance violations in both ensembles involving residues located in loops or flexible regions of the protein. Convergence patterns are very similar in both simulations atom-positional root-mean-square differences (RMSD) with respect to the X-ray and NMR model structures and NOE inter-proton distances converge within 1.0-1.5 ns while backbone 3 J HNα -coupling constants and 1 H- 1 5N order parameters take slightly longer, 1.0-2.0 ns. As expected, side-chain 3 J αβ -coupling constants and 1 H- 1 5N order parameters do not reach full convergence for all residues in the time period simulated. This is particularly noticeable for side chains which display rare structural transitions. When comparing each simulation trajectory with an older and a newer set of experimental NOE data on lysozyme, it is found that the newer, larger, set of experimental data agrees as well with each of the simulations. In other words, the experimental data converged towards the theoretical result
Forces in electromagnetic field and gravitational field
Weng, Zihua
2008-01-01
The force can be defined from the linear momentum in the gravitational field and electromagnetic field. But this definition can not cover the gradient of energy. In the paper, the force will be defined from the energy and torque in a new way, which involves the gravitational force, electromagnetic force, inertial force, gradient of energy, and some other new force terms etc. One of these new force terms can be used to explain why the solar wind varies velocity along the magnetic force line in...
Masunov, Artem E.; Atlanov, Arseniy Alekseyevich; Vasu, Subith S.
2016-01-01
Oxy-fuel combustion process is expected to drastically increase the energy efficiency and enable easy carbon sequestration. In this technology the combustion products (carbon dioxide and water) are used to control the temperature and nitrogen is excluded from the combustion chamber, so that nitrogen oxide pollutants do not form. Therefore, in oxycombustion the carbon dioxide and water are present in large concentrations in their transcritical state, and may play an important role in kinetics. The computational chemistry methods may assist in understanding these effects, and Molecular Dynamics with ReaxFF force field seem to be a suitable tool for such a study. Here we investigate applicability of the ReaxFF to describe the critical phenomena in carbon dioxide and water and find that several nonbonding parameters need adjustment. We report the new parameter set, capable to reproduce the critical temperatures and pressures. Furthermore, the critical isotherms of CO 2 /H 2 O binary mixtures are computationally studied here for the first time and their critical parameters are reported.
Solitons in a random force field
Bass, F.G.; Konotop, V.V.; Sinitsyn, Y.A.
1985-01-01
We study the dynamics of a soliton of the sine-Gordon equation in a random force field in the adiabatic approximation. We obtain an Einstein-Fokker equation and find the distribution function for the soliton parameters which we use to evaluate its statistical characteristics. We derive an equation for the averaged functions of the soliton parameters. We determine the limits of applicability of the delta-correlated in time random field approximation
Harmonic force field for nitro compounds.
Bellido, Edson P; Seminario, Jorge M
2012-06-01
Molecular simulations leading to sensors for the detection of explosive compounds require force field parameters that can reproduce the mechanical and vibrational properties of energetic materials. We developed precise harmonic force fields for alanine polypeptides and glycine oligopeptides using the FUERZA procedure that uses the Hessian tensor (obtained from ab initio calculations) to calculate precise parameters. In this work, we used the same procedure to calculate generalized force field parameters of several nitro compounds. We found a linear relationship between force constant and bond distance. The average angle in the nitro compounds was 116°, excluding the 90° angle of the carbon atoms in the octanitrocubane. The calculated parameters permitted the accurate molecular modeling of nitro compounds containing many functional groups. Results were acceptable when compared with others obtained using methods that are specific for one type of molecule, and much better than others obtained using methods that are too general (these ignore the chemical effects of surrounding atoms on the bonding and therefore the bond strength, which affects the mechanical and vibrational properties of the whole molecule).
Biotropic parameters of magnetic fields
Shishlo, M.A.
The use of magnetic fields (MF) in biology and medicine to control biological systems has led to appearance of the term, biotropic parameters of MF. They include the physical characteristics of MF, which determine the primary biologically significant physicochemical mechanisms of field action causing formation of corresponding reactions on the level of the integral organism. These parameters include MF intensity, gradient, vector, pulse frequency and shape, and duration of exposure. Factors that elicit responses by the biological system include such parameter of MF interaction with the integral organism as localization of exposure and volume of tissues interacting with the field, as well as the initial state of the organism. In essence, the findings of experimental studies of biotropic parameters of MF make it possible to control physiological processes and will aid in optimizing methods of MF therapy.
The Martini Coarse-Grained Force Field
Periole, X.; Marrink, S.J.; Monticelli, Luca; Salonen, Emppu
2013-01-01
The Martini force field is a coarse-grained force field suited for molecular dynamics simulations of biomolecular systems. The force field has been parameterized in a systematic way, based on the reproduction of partitioning free energies between polar and apolar phases of a large number of chemical
Nuclear Forces from Effective Field Theory
Krebs, H.
2011-01-01
Chiral effective field theory allows for a systematic and model-independent derivation of the forces between nucleons in harmony with the symmetries of the quantum chromodynamics. After a brief review on the current status in the development of the chiral nuclear forces I will focus on the role of the Δ-resonance contributions in the nuclear dynamics.We find improvement in the convergence of the chiral expansion of the nuclear forces if we explicitly take into account the Δ-resonance degrees of freedom. The overall results for two-nucleon forces with and without explicit Δ-resonance degrees of freedom are remarkably similar. We discussed the long- and shorter-range N 3 LO contributions to chiral three-nucleon forces. No additional free parameters appear at this order. There are five different topology classes which contribute to the forces. Three of them describe long-range contributions which constitute the first systematic corrections to the leading 2π exchange that appear at N 2 LO. Another two contributions are of a shorter range and include, additionally to an exchange of pions, also one short-range contact interaction and all corresponding 1/m corrections. The requirement of renormalizability leads to unique expressions for N 3 LO contributions to the three-nucleon force (except for 1/m-corrections). We presented the complete N 2 LO analysis of the nuclear forces with explicit Δ-isobar degrees of freedom. Although the overall results in the isospin-conserving case are very similar in the Δ-less and Δ-full theories, we found a much better convergence in all peripheral partial waves once Δ-resonance is explicitly taken into account. The leading CSB contributions to nuclear forces are proportional to nucleon- and Δ-mass splittings. There appear strong cancellations between the two contributions which at leading order yield weaker V III potentials. This effect is, however, entirely compensated at subleading order such that the results in the theories
Ehrenfest force in inhomogeneous magnetic field
Sisakyan, A.N.; Shevchenko, O.Yu.; Samojlov, V.N.
2000-01-01
The Ehrenfest force in an inhomogeneous magnetic field is calculated. It is shown that there exist such (very rare) topologically nontrivial physical situations when the Gauss theorem in its classic formulation fails and, as a consequence, apart from the usual Lorentz force an additional, purely imaginary force acts on the charged particle. This force arises only in inhomogeneous magnetic fields of special configurations, has a purely quantum origin, and disappears in the classical limit
Near field plasmon and force microscopy
de Hollander, R.B.G.; van Hulst, N.F.; Kooyman, R.P.H.
1995-01-01
A scanning plasmon near field optical microscope (SPNM) is presented which combines a conventional far field surface plasmon microscope with a stand-alone atomic force microscope (AFM). Near field plasmon and force images are recorded simultaneously both with a lateral resolution limited by the
Polarization effects in molecular mechanical force fields
Cieplak, Piotr [Burnham Institute for Medical Research, 10901 North Torrey Pines Road, La Jolla, CA 92120 (United States); Dupradeau, Francois-Yves [UMR CNRS 6219-Faculte de Pharmacie, Universite de Picardie Jules Verne, 1 rue des Louvels, F-80037 Amiens (France); Duan, Yong [Genome Center and Department of Applied Science, University of California, Davis, One Shields Avenue, Davis, CA 95616 (United States); Wang Junmei, E-mail: pcieplak@burnham.or [Department of Pharmacology, University of Texas Southwestern Medical Center, 6001 Forest Park Boulevard, ND9.136, Dallas, TX 75390-9050 (United States)
2009-08-19
The focus here is on incorporating electronic polarization into classical molecular mechanical force fields used for macromolecular simulations. First, we briefly examine currently used molecular mechanical force fields and the current status of intermolecular forces as viewed by quantum mechanical approaches. Next, we demonstrate how some components of quantum mechanical energy are effectively incorporated into classical molecular mechanical force fields. Finally, we assess the modeling methods of one such energy component-polarization energy-and present an overview of polarizable force fields and their current applications. Incorporating polarization effects into current force fields paves the way to developing potentially more accurate, though more complex, parameterizations that can be used for more realistic molecular simulations. (topical review)
Zero forcing parameters and minimum rank problems
Barioli, F.; Barrett, W.; Fallat, S.M.; Hall, H.T.; Hogben, L.; Shader, B.L.; Driessche, van den P.; Holst, van der H.
2010-01-01
The zero forcing number Z(G), which is the minimum number of vertices in a zero forcing set of a graph G, is used to study the maximum nullity/minimum rank of the family of symmetric matrices described by G. It is shown that for a connected graph of order at least two, no vertex is in every zero
Transition States from Empirical Force Fields
Jensen, Frank; Norrby, Per-Ola
2003-01-01
This is an overview of the use of empirical force fields in the study of reaction mechanisms. EVB-type methods (including RFF and MCMM) produce full reaction surfaces by mixing, in the simplest case, known force fields describing reactants and products. The SEAM method instead locates approximate...
Approximate photochemical dynamics of azobenzene with reactive force fields
Li, Yan; Hartke, Bernd
2013-12-01
We have fitted reactive force fields of the ReaxFF type to the ground and first excited electronic states of azobenzene, using global parameter optimization by genetic algorithms. Upon coupling with a simple energy-gap transition probability model, this setup allows for completely force-field-based simulations of photochemical cis→trans- and trans→cis-isomerizations of azobenzene, with qualitatively acceptable quantum yields. This paves the way towards large-scale dynamics simulations of molecular machines, including bond breaking and formation (via the reactive force field) as well as photochemical engines (presented in this work).
MATCH: An Atom- Typing Toolset for Molecular Mechanics Force Fields
Yesselman, Joseph D.; Price, Daniel J.; Knight, Jennifer L.; Brooks, Charles L.
2011-01-01
We introduce a toolset of program libraries collectively titled MATCH (Multipurpose Atom-Typer for CHARMM) for the automated assignment of atom types and force field parameters for molecular mechanics simulation of organic molecules. The toolset includes utilities for the conversion from multiple chemical structure file formats into a molecular graph. A general chemical pattern-matching engine using this graph has been implemented whereby assignment of molecular mechanics atom types, charges and force field parameters is achieved by comparison against a customizable list of chemical fragments. While initially designed to complement the CHARMM simulation package and force fields by generating the necessary input topology and atom-type data files, MATCH can be expanded to any force field and program, and has core functionality that makes it extendable to other applications such as fragment-based property prediction. In the present work, we demonstrate the accurate construction of atomic parameters of molecules within each force field included in CHARMM36 through exhaustive cross validation studies illustrating that bond increment rules derived from one force field can be transferred to another. In addition, using leave-one-out substitution it is shown that it is also possible to substitute missing intra and intermolecular parameters with ones included in a force field to complete the parameterization of novel molecules. Finally, to demonstrate the robustness of MATCH and the coverage of chemical space offered by the recent CHARMM CGENFF force field (Vanommeslaeghe, et al., JCC., 2010, 31, 671–690), one million molecules from the PubChem database of small molecules are typed, parameterized and minimized. PMID:22042689
Near field plasmon and force microscopy
de Hollander, R.B.G.; van Hulst, N.F.; Kooyman, R.P.H.
1995-01-01
A scanning plasmon near field optical microscope (SPNM) is presented which combines a conventional far field surface plasmon microscope with a stand-alone atomic force microscope (AFM). Near field plasmon and force images are recorded simultaneously both with a lateral resolution limited by the probe size to about 20 nm. At variance to previous work, utilizing a scanning tunneling microscope (STM) with a metallic tip, a dielectric silicon-nitride tip is used in contact mode. This arrangement ...
Software Process Improvement Using Force Field Analysis ...
An improvement plan is then drawn and implemented. This paper studied the state of Nigerian software development organizations based on selected attributes. Force field analysis is used to partition the factors obtained into driving and restraining forces. An attempt was made to improve the software development process ...
Induced forces in the gravitational field
Voracek, P.
1979-01-01
In this paper the expression for the magnitude of the so-called induced force, acting on a mass particle, is deduced. The origin of this force is causally connected to the increase of the rest mass of the particle in the gravitational field. (orig.)
Rapid parameterization of small molecules using the Force Field Toolkit.
Mayne, Christopher G; Saam, Jan; Schulten, Klaus; Tajkhorshid, Emad; Gumbart, James C
2013-12-15
The inability to rapidly generate accurate and robust parameters for novel chemical matter continues to severely limit the application of molecular dynamics simulations to many biological systems of interest, especially in fields such as drug discovery. Although the release of generalized versions of common classical force fields, for example, General Amber Force Field and CHARMM General Force Field, have posited guidelines for parameterization of small molecules, many technical challenges remain that have hampered their wide-scale extension. The Force Field Toolkit (ffTK), described herein, minimizes common barriers to ligand parameterization through algorithm and method development, automation of tedious and error-prone tasks, and graphical user interface design. Distributed as a VMD plugin, ffTK facilitates the traversal of a clear and organized workflow resulting in a complete set of CHARMM-compatible parameters. A variety of tools are provided to generate quantum mechanical target data, setup multidimensional optimization routines, and analyze parameter performance. Parameters developed for a small test set of molecules using ffTK were comparable to existing CGenFF parameters in their ability to reproduce experimentally measured values for pure-solvent properties (<15% error from experiment) and free energy of solvation (±0.5 kcal/mol from experiment). Copyright © 2013 Wiley Periodicals, Inc.
Martini Force Field Parameters for Glycolipids
Lopéz, C. A.; Sovová, Žofie; van Eerden, F. J.; de Vries, H.; Marrink, S.
2013-01-01
Roč. 9, č. 3 (2013), s. 1694-1708 ISSN 1549-9618 Institutional support: RVO:67179843 Keywords : molecular-dynamics simulations * coarse-grained model * phase-behavior * lipid-bilayer * ganglioside GM1 * domain formation * head groups * membrane * Monogalactosyldiacylglycerol * X-RAY Subject RIV: BO - Biophysics Impact factor: 5.310, year: 2013
Controlling Casimir force via coherent driving field
Ahmad, Rashid; Abbas, Muqaddar; Ahmad, Iftikhar; Qamar, Sajid
2016-04-01
A four level atom-field configuration is used to investigate the coherent control of Casimir force between two identical plates made up of chiral atomic media and separated by vacuum of width d. The electromagnetic chirality-induced negative refraction is obtained via atomic coherence. The behavior of Casimir force is investigated using Casimir-Lifshitz formula. It is noticed that Casimir force can be switched from repulsive to attractive and vice versa via coherent control of the driving field. This switching feature provides new possibilities of using the repulsive Casimir force in the development of new emerging technologies, such as, micro-electro-mechanical and nano-electro-mechanical systems, i.e., MEMS and NEMS, respectively.
Perspective: Ab initio force field methods derived from quantum mechanics
Xu, Peng; Guidez, Emilie B.; Bertoni, Colleen; Gordon, Mark S.
2018-03-01
It is often desirable to accurately and efficiently model the behavior of large molecular systems in the condensed phase (thousands to tens of thousands of atoms) over long time scales (from nanoseconds to milliseconds). In these cases, ab initio methods are difficult due to the increasing computational cost with the number of electrons. A more computationally attractive alternative is to perform the simulations at the atomic level using a parameterized function to model the electronic energy. Many empirical force fields have been developed for this purpose. However, the functions that are used to model interatomic and intermolecular interactions contain many fitted parameters obtained from selected model systems, and such classical force fields cannot properly simulate important electronic effects. Furthermore, while such force fields are computationally affordable, they are not reliable when applied to systems that differ significantly from those used in their parameterization. They also cannot provide the information necessary to analyze the interactions that occur in the system, making the systematic improvement of the functional forms that are used difficult. Ab initio force field methods aim to combine the merits of both types of methods. The ideal ab initio force fields are built on first principles and require no fitted parameters. Ab initio force field methods surveyed in this perspective are based on fragmentation approaches and intermolecular perturbation theory. This perspective summarizes their theoretical foundation, key components in their formulation, and discusses key aspects of these methods such as accuracy and formal computational cost. The ab initio force fields considered here were developed for different targets, and this perspective also aims to provide a balanced presentation of their strengths and shortcomings. Finally, this perspective suggests some future directions for this actively developing area.
Charm production and the confining force field
Andersson, B.; Bengtsson, H.-U.; Gustafson, G.
1983-03-01
We show that charm production at SPS energies can be understood simply from O(α 2 sub (s)) QCD processes when combined with fragmentation of the colour fields stretched by the final state partons. The tension of the confining force field responsible for particle production is found to pull the charmed particles away from the reaction centre, giving rise to a harder x sub (F)-spectrum than would be expected from the bare QCD matrix elements. (Authors)
Valence force fields and the lattice dynamics of beryllium oxide
Ramani, R.; Mani, K.K.; Singh, R.P.
1976-01-01
The lattice dynamics of beryllium oxide have been studied using a rigid-ion model, with short-range forces represented by a valence force field. Various existing calculations on group-IV elements using such a field have been examined as a prelude to transference of force constants from diamond to beryllium oxide. The effects of ionicity on the force constants have been included in the form of scale factors. It is shown that no satisfactory fit to the long-wavelength data on BeO can be found with transferred force constants. However, adequate least-squares fits can be found both with four- and six-parameter valence force fields, the discrepancy with experiment being large only for one optical mode at the Brillouin-zone center. Dispersion curves along Δ and Σ are presented and are in fair agreement with experiment, deviations arising essentially from the quality of the fit to the long-wavelength data. The bond-bending interactions are found to play a significant role and arguments have been presented to show that the inclusion of further angle-angle interactions would yield a very satisfactory picture of the dynamics
Sultan - forced flow, high field test facility
Horvath, I.; Vecsey, G.; Weymuth, P.; Zellweger, J.
1981-01-01
Three European laboratories: CNEN (Frascati, I) ECN (Petten, NL) and SIN (Villigen, CH) decided to coordinate their development efforts and to install a common high field forced flow test facility at Villigen Switzerland. The test facility SULTAN (Supraleiter Testanlage) is presently under construction. As a first step, an 8T/1m bore solenoid with cryogenic periphery will be ready in 1981. The cryogenic system, data acquisition system and power supplies which are contributed by SIN are described. Experimental feasibilities, including cooling, and instrumentation are reviewed. Progress of components and facility construction is described. Planned extension of the background field up to 12T by insert coils is outlined. 5 refs
Building machine learning force fields for nanoclusters
Zeni, Claudio; Rossi, Kevin; Glielmo, Aldo; Fekete, Ádám; Gaston, Nicola; Baletto, Francesca; De Vita, Alessandro
2018-06-01
We assess Gaussian process (GP) regression as a technique to model interatomic forces in metal nanoclusters by analyzing the performance of 2-body, 3-body, and many-body kernel functions on a set of 19-atom Ni cluster structures. We find that 2-body GP kernels fail to provide faithful force estimates, despite succeeding in bulk Ni systems. However, both 3- and many-body kernels predict forces within an ˜0.1 eV/Å average error even for small training datasets and achieve high accuracy even on out-of-sample, high temperature structures. While training and testing on the same structure always provide satisfactory accuracy, cross-testing on dissimilar structures leads to higher prediction errors, posing an extrapolation problem. This can be cured using heterogeneous training on databases that contain more than one structure, which results in a good trade-off between versatility and overall accuracy. Starting from a 3-body kernel trained this way, we build an efficient non-parametric 3-body force field that allows accurate prediction of structural properties at finite temperatures, following a newly developed scheme [A. Glielmo et al., Phys. Rev. B 95, 214302 (2017)]. We use this to assess the thermal stability of Ni19 nanoclusters at a fractional cost of full ab initio calculations.
Magnetoelectric force microscopy based on magnetic force microscopy with modulated electric field.
Geng, Yanan; Wu, Weida
2014-05-01
We present the realization of a mesoscopic imaging technique, namely, the Magnetoelectric Force Microscopy (MeFM), for visualization of local magnetoelectric effect. The basic principle of MeFM is the lock-in detection of local magnetoelectric response, i.e., the electric field-induced magnetization, using magnetic force microscopy. We demonstrate MeFM capability by visualizing magnetoelectric domains on single crystals of multiferroic hexagonal manganites. Results of several control experiments exclude artifacts or extrinsic origins of the MeFM signal. The parameters are tuned to optimize the signal to noise ratio.
Nakatsui, M; Horimoto, K; Lemaire, F; Ürgüplü, A; Sedoglavic, A; Boulier, F
2011-09-01
Recent remarkable advances in computer performance have enabled us to estimate parameter values by the huge power of numerical computation, the so-called 'Brute force', resulting in the high-speed simultaneous estimation of a large number of parameter values. However, these advancements have not been fully utilised to improve the accuracy of parameter estimation. Here the authors review a novel method for parameter estimation using symbolic computation power, 'Bruno force', named after Bruno Buchberger, who found the Gröbner base. In the method, the objective functions combining the symbolic computation techniques are formulated. First, the authors utilise a symbolic computation technique, differential elimination, which symbolically reduces an equivalent system of differential equations to a system in a given model. Second, since its equivalent system is frequently composed of large equations, the system is further simplified by another symbolic computation. The performance of the authors' method for parameter accuracy improvement is illustrated by two representative models in biology, a simple cascade model and a negative feedback model in comparison with the previous numerical methods. Finally, the limits and extensions of the authors' method are discussed, in terms of the possible power of 'Bruno force' for the development of a new horizon in parameter estimation.
Dusty plasmas in a constant electric field: Role of the electron drag force
Khrapak, S.A.; Morfill, G.E.
2004-01-01
We investigate the forces experienced by a microparticle immersed in a weakly ionized plasma with constant electric field. These are electric force and the forces associated with the momentum transfer from electrons and ions drifting in the field (electron and ion drag forces). It is shown that the effect of the electron drag, which is often neglected, can be substantial in a certain parameter range. Numerical calculation of the forces for a reasonable set of plasma parameters is performed to illustrate the importance of this effect
Balancing the Interactions of Ions, Water, and DNA in the Drude Polarizable Force Field
Savelyev, Alexey; MacKerell, Alexander D.
2014-01-01
Recently we presented a first-generation all-atom Drude polarizable force field for DNA based on the classical Drude oscillator model, focusing on optimization of key dihedral angles followed by extensive validation of the force field parameters. Presently, we describe the procedure for balancing the electrostatic interactions between ions, water, and DNA as required for development of the Drude force field for DNA. The proper balance of these interactions is shown to impact DNA stability and...
Villa, Alessandra; Fan, Hao; Wassenaar, Tsjerk; Mark, Alan E.
2007-01-01
The sensitivity of molecular dynamics simulations to variations in the force field has been examined in relation to a set of 36 structures corresponding to 31 proteins simulated by using different versions of the GROMOS force field. The three parameter sets used (43a1, 53a5, and 53a6) differ
On radiation forces acting on a transparent nanoparticle in the field of a focused laser beam
Afanas' ev, A A; Rubinov, A N [B.I. Stepanov Institute of Physics, National Academy of Sciences of Belarus, Minsk (Belarus); Gaida, L S; Guzatov, D V; Svistun, A Ch [Yanka Kupala State University of Grodno, Grodno (Belarus)
2015-10-31
Radiation forces acting on a transparent spherical nanoparticle in the field of a focused Gaussian laser beam are studied theoretically in the Rayleigh scattering regime. Expressions are derived for the scattering force and Cartesian components of the gradient force. The resultant force acting on a nanoparticle located in the centre of a laser beam is found. The parameters of the focused beam and optical properties of the nanoparticle for which the longitudinal component of the gradient force exceeds the scattering force are determined. Characteristics of the transverse gradient force are discussed. (nanophotonics)
Lay, Wesley K; Miller, Mark S; Elcock, Adrian H
2016-04-12
GLYCAM06 and CHARMM36 are successful force fields for modeling carbohydrates. To correct recently identified deficiencies with both force fields, we adjusted intersolute nonbonded parameters to reproduce the experimental osmotic coefficient of glucose at 1 M. The modified parameters improve behavior of glucose and sucrose up to 4 M and improve modeling of a dextran 55-mer. While the modified parameters may not be applicable to all carbohydrates, they highlight the use of osmotic simulations to optimize force fields.
Field-sensitivity To Rheological Parameters
Freund, Jonathan; Ewoldt, Randy
2017-11-01
We ask this question: where in a flow is a quantity of interest Q quantitatively sensitive to the model parameters θ-> describing the rheology of the fluid? This field sensitivity is computed via the numerical solution of the adjoint flow equations, as developed to expose the target sensitivity δQ / δθ-> (x) via the constraint of satisfying the flow equations. Our primary example is a sphere settling in Carbopol, for which we have experimental data. For this Carreau-model configuration, we simultaneously calculate how much a local change in the fluid intrinsic time-scale λ, limit-viscosities ηo and η∞, and exponent n would affect the drag D. Such field sensitivities can show where different fluid physics in the model (time scales, elastic versus viscous components, etc.) are important for the target observable and generally guide model refinement based on predictive goals. In this case, the computational cost of solving the local sensitivity problem is negligible relative to the flow. The Carreau-fluid/sphere example is illustrative; the utility of field sensitivity is in the design and analysis of less intuitive flows, for which we provide some additional examples.
On the use of quartic force fields in variational calculations
Fortenberry, Ryan C.; Huang, Xinchuan; Yachmenev, Andrey; Thiel, Walter; Lee, Timothy J.
2013-06-01
Quartic force fields (QFFs) have been shown to be one of the most effective ways to efficiently compute vibrational frequencies for small molecules. In this letter we discuss how the simple-internal or bond-length bond-angle (BLBA) coordinates can be transformed into Morse-cosine (-sine) coordinates which produce potential energy surfaces from QFFs that possess proper limiting behavior and can describe the vibrational (or rovibrational) energy levels of an arbitrary molecular system to 5 cm-1 or better compared to experiment. We investigate parameter scaling in the Morse coordinate, symmetry considerations, and examples of transformed QFFs making use of the MULTIMODE, TROVE, and VTET variational vibrational methods.
Systematic Parameterization of Lignin for the CHARMM Force Field
Vermaas, Joshua; Petridis, Loukas; Beckham, Gregg; Crowley, Michael
2017-07-06
Plant cell walls have three primary components, cellulose, hemicellulose, and lignin, the latter of which is a recalcitrant, aromatic heteropolymer that provides structure to plants, water and nutrient transport through plant tissues, and a highly effective defense against pathogens. Overcoming the recalcitrance of lignin is key to effective biomass deconstruction, which would in turn enable the use of biomass as a feedstock for industrial processes. Our understanding of lignin structure in the plant cell wall is hampered by the limitations of the available lignin forcefields, which currently only account for a single linkage between lignins and lack explicit parameterization for emerging lignin structures both from natural variants and engineered lignin structures. Since polymerization of lignin occurs via radical intermediates, multiple C-O and C-C linkages have been isolated , and the current force field only represents a small subset of lignin the diverse lignin structures found in plants. In order to take into account the wide range of lignin polymerization chemistries, monomers and dimer combinations of C-, H-, G-, and S-lignins as well as with hydroxycinnamic acid linkages were subjected to extensive quantum mechanical calculations to establish target data from which to build a complete molecular mechanics force field tuned specifically for diverse lignins. This was carried out in a GPU-accelerated global optimization process, whereby all molecules were parameterized simultaneously using the same internal parameter set. By parameterizing lignin specifically, we are able to more accurately represent the interactions and conformations of lignin monomers and dimers relative to a general force field. This new force field will enables computational researchers to study the effects of different linkages on the structure of lignin, as well as construct more accurate plant cell wall models based on observed statistical distributions of lignin that differ between
Force field refinement from NMR scalar couplings
Huang Jing [Department of Chemistry, University of Basel, Klingelbergstrasse 80, 4056 Basel (Switzerland); Meuwly, Markus, E-mail: m.meuwly@unibas.ch [Department of Chemistry, University of Basel, Klingelbergstrasse 80, 4056 Basel (Switzerland)
2012-03-02
Graphical abstract: We show that two classes of H-bonds are sufficient to quantitatively describe scalar NMR coupling constants in small proteins. Highlights: Black-Right-Pointing-Pointer We present force field refinements based on explicit MD simulations using scalar couplings across hydrogen bonds. Black-Right-Pointing-Pointer This leads to {sup h3}J{sub NC{sup }{sup P}{sup r}{sup i}{sup m}{sup e}} couplings to within 0.03 Hz at best compared to experiment. Black-Right-Pointing-Pointer A classification of H-bonds according to secondary structure is not sufficiently robust. Black-Right-Pointing-Pointer Grouping H-bonds into two classes and reparametrization yields an RMSD of 0.07 Hz. Black-Right-Pointing-Pointer This is an improvement of 50. - Abstract: NMR observables contain valuable information about the protein dynamics sampling a high-dimensional potential energy surface. Depending on the observable, the dynamics is sensitive to different time-windows. Scalar coupling constants {sup h3}J{sub NC{sup }{sup P}{sup r}{sup i}{sup m}{sup e}} reflect the pico- to nanosecond motions associated with the intermolecular hydrogen bond network. Including an explicit H-bond in the molecular mechanics with proton transfer (MMPT) potential allows us to reproduce experimentally determined {sup h3}J{sub NC{sup }{sup P}{sup r}{sup i}{sup m}{sup e}} couplings to within 0.02 Hz at best for ubiquitin and protein G. This is based on taking account of the chemically changing environment by grouping the H-bonds into up to seven classes. However, grouping them into two classes already reduces the RMSD between computed and observed {sup h3}J{sub NC{sup }{sup P}{sup r}{sup i}{sup m}{sup e}} couplings by almost 50%. Thus, using ensemble-averaged data with two classes of H-bonds leads to substantially improved scalar couplings from simulations with accurate force fields.
Calculating Parameters of Chip Formation and Cutting Forces of Plastic Materials
S. V Grubyi
2017-01-01
Full Text Available In addition to the kinematics and geometric parameters of the tool, parameters of chip formation and cutting forces lay the groundwork for theoretical analysis of various types of machining.The objective of research activities is to develop a calculation technique to evaluate parameters of chip formation and cutting forces when machining such plastic materials as structural carbon and alloy steels, and aluminum alloys. The subject of research activities is directly a cutting process, algorithms and calculation methods in the field under consideration. A theoretical (calculated method to analyse parameters was used. The results of qualitative and quantitative calculations were compared with the published experimental data.As to the chip formation and cutting forces, a model with a single shear plane is analyzed, which allows a quantitative evaluation of the parameters and of the process factors. Modern domestic and foreign authors’ publications of cutting metals use this model on the reasonable grounds. The novelty of the proposed technique is that calculation of parameters and cutting forces does not require experimental research activities and is based on using the known mechanical characteristics of machined and tool materials. The calculation results are parameters, namely the shear angle, velocity factor of the chip, relative shift, friction coefficient at the front surface, cutting forces, etc. Calculation of these parameters will allow us to pass on to the thermo-physical problems, analysis of tool wear and durability, accuracy, quality and performance rate.The sequence of calculations is arranged in the developed user program in an algorithmic programming language with results in graphical or tabulated view. The calculation technique is a structural component of the cutting theory and is to be used in conducting research activities and engineering calculations in this subject area.
Understrength Air Force Officer Career Fields. A Force Management Approach
2005-01-01
LtCol John Crown (DPSA). In addition, we had very helpful interviews with Mr. Vaughan Blackstone (DPAPP) and Mr. Dennis Miller (DPPAO). Also at...problems in managing personnel assignments. First, there is a high " tax " for special-duty jobs that requires them to place personnel officers into...targeted year-groups populated above the ideal force- structure line (called TOPLINE), in the run up to the RIF of 1992, the desire to avoid or
Communication: Multiple atomistic force fields in a single enhanced sampling simulation
Hoang Viet, Man [Department of Physics, North Carolina State University, Raleigh, North Carolina 27695-8202 (United States); Derreumaux, Philippe, E-mail: philippe.derreumaux@ibpc.fr [Laboratoire de Biochimie Théorique, UPR 9080, CNRS, Université Denis Diderot, Sorbonne Paris Cité IBPC, 13 rue Pierre et Marie Curie, 75005 Paris (France); Institut Universitaire de France, 103 Bvd Saint-Germain, 75005 Paris (France); Nguyen, Phuong H., E-mail: phuong.nguyen@ibpc.fr [Laboratoire de Biochimie Théorique, UPR 9080, CNRS, Université Denis Diderot, Sorbonne Paris Cité IBPC, 13 rue Pierre et Marie Curie, 75005 Paris (France)
2015-07-14
The main concerns of biomolecular dynamics simulations are the convergence of the conformational sampling and the dependence of the results on the force fields. While the first issue can be addressed by employing enhanced sampling techniques such as simulated tempering or replica exchange molecular dynamics, repeating these simulations with different force fields is very time consuming. Here, we propose an automatic method that includes different force fields into a single advanced sampling simulation. Conformational sampling using three all-atom force fields is enhanced by simulated tempering and by formulating the weight parameters of the simulated tempering method in terms of the energy fluctuations, the system is able to perform random walk in both temperature and force field spaces. The method is first demonstrated on a 1D system and then validated by the folding of the 10-residue chignolin peptide in explicit water.
Generalized force in classical field theory. [Euler-Lagrange equations
Krause, J [Universidad Central de Venezuela, Caracas
1976-02-01
The source strengths of the Euler-Lagrange equations, for a system of interacting fields, are heuristically interpreted as generalized forces. The canonical form of the energy-momentum tensor thus consistently appears, without recourse to space-time symmetry arguments. A concept of 'conservative' generalized force in classical field theory is also briefly discussed.
A test on reactive force fields for the study of silica dimerization reactions
Moqadam, Mahmoud; Riccardi, Enrico; Trinh, Thuat T.; Åstrand, Per-Olof; Erp, Titus S. van, E-mail: titus.van.erp@ntnu.no [Department of Chemistry, Norwegian University of Science and Technology (NTNU), Høgskoleringen 5, Realfagbygget D3-117, 7491 Trondheim (Norway)
2015-11-14
We studied silica dimerization reactions in the gas and aqueous phase by density functional theory (DFT) and reactive force fields based on two parameterizations of ReaxFF. For each method (both ReaxFF force fields and DFT), we performed constrained geometry optimizations, which were subsequently evaluated in single point energy calculations using the other two methods. Standard fitting procedures typically compare the force field energies and geometries with those from quantum mechanical data after a geometry optimization. The initial configurations for the force field optimization are usually the minimum energy structures of the ab initio database. Hence, the ab initio method dictates which structures are being examined and force field parameters are being adjusted in order to minimize the differences with the ab initio data. As a result, this approach will not exclude the possibility that the force field predicts stable geometries or low transition states which are realistically very high in energy and, therefore, never considered by the ab initio method. Our analysis reveals the existence of such unphysical geometries even at unreactive conditions where the distance between the reactants is large. To test the effect of these discrepancies, we launched molecular dynamics simulations using DFT and ReaxFF and observed spurious reactions for both ReaxFF force fields. Our results suggest that the standard procedures for parameter fitting need to be improved by a mutual comparative method.
Hierarchical atom type definitions and extensible all-atom force fields.
Jin, Zhao; Yang, Chunwei; Cao, Fenglei; Li, Feng; Jing, Zhifeng; Chen, Long; Shen, Zhe; Xin, Liang; Tong, Sijia; Sun, Huai
2016-03-15
The extensibility of force field is a key to solve the missing parameter problem commonly found in force field applications. The extensibility of conventional force fields is traditionally managed in the parameterization procedure, which becomes impractical as the coverage of the force field increases above a threshold. A hierarchical atom-type definition (HAD) scheme is proposed to make extensible atom type definitions, which ensures that the force field developed based on the definitions are extensible. To demonstrate how HAD works and to prepare a foundation for future developments, two general force fields based on AMBER and DFF functional forms are parameterized for common organic molecules. The force field parameters are derived from the same set of quantum mechanical data and experimental liquid data using an automated parameterization tool, and validated by calculating molecular and liquid properties. The hydration free energies are calculated successfully by introducing a polarization scaling factor to the dispersion term between the solvent and solute molecules. © 2015 Wiley Periodicals, Inc. © 2015 Wiley Periodicals, Inc.
Preface: Special Topic: From Quantum Mechanics to Force Fields
Piquemal, Jean-Philip; Jordan, Kenneth D.
2017-10-01
This Special Topic issue entitled "From Quantum Mechanics to Force Fields" is dedicated to the ongoing efforts of the theoretical chemistry community to develop a new generation of accurate force fields based on data from high-level electronic structure calculations and to develop faster electronic structure methods for testing and designing force fields as well as for carrying out simulations. This issue includes a collection of 35 original research articles that illustrate recent theoretical advances in the field. It provides a timely snapshot of recent developments in the generation of approaches to enable more accurate molecular simulations of processes important in chemistry, physics, biophysics, and materials science.
Importance of the CMAP Correction to the CHARMM22 Protein Force Field: Dynamics of Hen Lysozyme
Buck, Matthias; Bouguet-Bonnet, Sabine; Pastor, Richard W.; MacKerell, Alexander D.
2005-01-01
The recently developed CMAP correction to the CHARMM22 force field (C22) is evaluated from 25 ns molecular dynamics simulations on hen lysozyme. Substantial deviations from experimental backbone root mean-square fluctuations and N-H NMR order parameters obtained in the C22 trajectories (especially in the loops) are eliminated by the CMAP correction. Thus, the C22/CMAP force field yields improved dynamical and structural properties of proteins in molecular dynamics simulations.
Comparison of Cellulose Iβ Simulations with Three Carbohydrate Force Fields.
Matthews, James F; Beckham, Gregg T; Bergenstråhle-Wohlert, Malin; Brady, John W; Himmel, Michael E; Crowley, Michael F
2012-02-14
Molecular dynamics simulations of cellulose have recently become more prevalent due to increased interest in renewable energy applications, and many atomistic and coarse-grained force fields exist that can be applied to cellulose. However, to date no systematic comparison between carbohydrate force fields has been conducted for this important system. To that end, we present a molecular dynamics simulation study of hydrated, 36-chain cellulose Iβ microfibrils at room temperature with three carbohydrate force fields (CHARMM35, GLYCAM06, and Gromos 45a4) up to the near-microsecond time scale. Our results indicate that each of these simulated microfibrils diverge from the cellulose Iβ crystal structure to varying degrees under the conditions tested. The CHARMM35 and GLYCAM06 force fields eventually result in structures similar to those observed at 500 K with the same force fields, which are consistent with the experimentally observed high-temperature behavior of cellulose I. The third force field, Gromos 45a4, produces behavior significantly different from experiment, from the other two force fields, and from previously reported simulations with this force field using shorter simulation times and constrained periodic boundary conditions. For the GLYCAM06 force field, initial hydrogen-bond conformations and choice of electrostatic scaling factors significantly affect the rate of structural divergence. Our results suggest dramatically different time scales for convergence of properties of interest, which is important in the design of computational studies and comparisons to experimental data. This study highlights that further experimental and theoretical work is required to understand the structure of small diameter cellulose microfibrils typical of plant cellulose.
The interoperability force in the ERP field
Boza, Andrés; Cuenca, Llanos; Poler, Raúl; Michaelides, Zenon
2015-04-01
Enterprise resource planning (ERP) systems participate in interoperability projects and this participation sometimes leads to new proposals for the ERP field. The aim of this paper is to identify the role that interoperability plays in the evolution of ERP systems. To go about this, ERP systems have been first identified within interoperability frameworks. Second, the initiatives in the ERP field driven by interoperability requirements have been identified from two perspectives: technological and business. The ERP field is evolving from classical ERP as information system integrators to a new generation of fully interoperable ERP. Interoperability is changing the way of running business, and ERP systems are changing to adapt to the current stream of interoperability.
Yin, Jian; Fenley, Andrew T.; Henriksen, Niel M.; Gilson, Michael K.
2015-01-01
Improving the capability of atomistic computer models to predict the thermodynamics of noncovalent binding is critical for successful structure-based drug design, and the accuracy of such calculations remains limited by non-optimal force field parameters. Ideally, one would incorporate protein-ligand affinity data into force field parametrization, but this would be inefficient and costly. We now demonstrate that sensitivity analysis can be used to efficiently tune Lennard-Jones parameters of aqueous host-guest systems for increasingly accurate calculations of binding enthalpy. These results highlight the promise of a comprehensive use of calorimetric host-guest binding data, along with existing validation data sets, to improve force field parameters for the simulation of noncovalent binding, with the ultimate goal of making protein-ligand modeling more accurate and hence speeding drug discovery. PMID:26181208
Optimized molecular dynamics force fields applied to the helix-coil transition of polypeptides.
Best, Robert B; Hummer, Gerhard
2009-07-02
Obtaining the correct balance of secondary structure propensities is a central priority in protein force-field development. Given that current force fields differ significantly in their alpha-helical propensities, a correction to match experimental results would be highly desirable. We have determined simple backbone energy corrections for two force fields to reproduce the fraction of helix measured in short peptides at 300 K. As validation, we show that the optimized force fields produce results in excellent agreement with nuclear magnetic resonance experiments for folded proteins and short peptides not used in the optimization. However, despite the agreement at ambient conditions, the dependence of the helix content on temperature is too weak, a problem shared with other force fields. A fit of the Lifson-Roig helix-coil theory shows that both the enthalpy and entropy of helix formation are too small: the helix extension parameter w agrees well with experiment, but its entropic and enthalpic components are both only about half the respective experimental estimates. Our structural and thermodynamic analyses point toward the physical origins of these shortcomings in current force fields, and suggest ways to address them in future force-field development.
Evaluating amber force fields using computed NMR chemical shifts.
Koes, David R; Vries, John K
2017-10-01
NMR chemical shifts can be computed from molecular dynamics (MD) simulations using a template matching approach and a library of conformers containing chemical shifts generated from ab initio quantum calculations. This approach has potential utility for evaluating the force fields that underlie these simulations. Imperfections in force fields generate flawed atomic coordinates. Chemical shifts obtained from flawed coordinates have errors that can be traced back to these imperfections. We use this approach to evaluate a series of AMBER force fields that have been refined over the course of two decades (ff94, ff96, ff99SB, ff14SB, ff14ipq, and ff15ipq). For each force field a series of MD simulations are carried out for eight model proteins. The calculated chemical shifts for the 1 H, 15 N, and 13 C a atoms are compared with experimental values. Initial evaluations are based on root mean squared (RMS) errors at the protein level. These results are further refined based on secondary structure and the types of atoms involved in nonbonded interactions. The best chemical shift for identifying force field differences is the shift associated with peptide protons. Examination of the model proteins on a residue by residue basis reveals that force field performance is highly dependent on residue position. Examination of the time course of nonbonded interactions at these sites provides explanations for chemical shift differences at the atomic coordinate level. Results show that the newer ff14ipq and ff15ipq force fields developed with the implicitly polarized charge method perform better than the older force fields. © 2017 Wiley Periodicals, Inc.
Development of a reactive force field for iron-oxyhydroxide systems.
Aryanpour, Masoud; van Duin, Adri C T; Kubicki, James D
2010-06-03
We adopt a classical force field methodology, ReaxFF, which is able to reproduce chemical reactions, and train its parameters for the thermodynamics of iron oxides as well as energetics of a few iron redox reactions. Two parametrizations are developed, and their results are compared with quantum calculations or experimental measurements. In addition to training, two test cases are considered: the lattice parameters of a selected set of iron minerals, and the molecular dynamics simulation of a model for alpha-FeOOH (goethite)-water interaction. Reliability and limitations of the developed force fields in predicting structure and energetics are discussed.
Gravity Field Parameter Estimation Using QR Factorization
Klokocnik, J.; Wagner, C. A.; McAdoo, D.; Kostelecky, J.; Bezdek, A.; Novak, P.; Gruber, C.; Marty, J.; Bruinsma, S. L.; Gratton, S.; Balmino, G.; Baboulin, M.
2007-12-01
This study compares the accuracy of the estimated geopotential coefficients when QR factorization is used instead of the classical method applied at our institute, namely the generation of normal equations that are solved by means of Cholesky decomposition. The objective is to evaluate the gain in numerical precision, which is obtained at considerable extra cost in terms of computer resources. Therefore, a significant increase in precision must be realized in order to justify the additional cost. Numerical simulations were done in order to examine the performance of both solution methods. Reference gravity gradients were simulated, using the EIGEN-GL04C gravity field model to degree and order 300, every 3 seconds along a near-circular, polar orbit at 250 km altitude. The simulation spanned a total of 60 days. A polar orbit was selected in this simulation in order to avoid the 'polar gap' problem, which causes inaccurate estimation of the low-order spherical harmonic coefficients. Regularization is required in that case (e.g., the GOCE mission), which is not the subject of the present study. The simulated gravity gradients, to which white noise was added, were then processed with the GINS software package, applying EIGEN-CG03 as the background gravity field model, followed either by the usual normal equation computation or using the QR approach for incremental linear least squares. The accuracy assessment of the gravity field recovery consists in computing the median error degree-variance spectra, accumulated geoid errors, geoid errors due to individual coefficients, and geoid errors calculated on a global grid. The performance, in terms of memory usage, required disk space, and CPU time, of the QR versus the normal equation approach is also evaluated.
Effects of Force Field Selection on the Computational Ranking of MOFs for CO2 Separations.
Dokur, Derya; Keskin, Seda
2018-02-14
Metal-organic frameworks (MOFs) have been considered as highly promising materials for adsorption-based CO 2 separations. The number of synthesized MOFs has been increasing very rapidly. High-throughput molecular simulations are very useful to screen large numbers of MOFs in order to identify the most promising adsorbents prior to extensive experimental studies. Results of molecular simulations depend on the force field used to define the interactions between gas molecules and MOFs. Choosing the appropriate force field for MOFs is essential to make reliable predictions about the materials' performance. In this work, we performed two sets of molecular simulations using the two widely used generic force fields, Dreiding and UFF, and obtained adsorption data of CO 2 /H 2 , CO 2 /N 2 , and CO 2 /CH 4 mixtures in 100 different MOF structures. Using this adsorption data, several adsorbent evaluation metrics including selectivity, working capacity, sorbent selection parameter, and percent regenerability were computed for each MOF. MOFs were then ranked based on these evaluation metrics, and top performing materials were identified. We then examined the sensitivity of the MOF rankings to the force field type. Our results showed that although there are significant quantitative differences between some adsorbent evaluation metrics computed using different force fields, rankings of the top MOF adsorbents for CO 2 separations are generally similar: 8, 8, and 9 out of the top 10 most selective MOFs were found to be identical in the ranking for CO 2 /H 2 , CO 2 /N 2 , and CO 2 /CH 4 separations using Dreiding and UFF. We finally suggested a force field factor depending on the energy parameters of atoms present in the MOFs to quantify the robustness of the simulation results to the force field selection. This easily computable factor will be highly useful to determine whether the results are sensitive to the force field type or not prior to performing computationally demanding
Visually aided force control with fuzzy parameter tuning
Çallı, Berk; Calli, Berk
2008-01-01
Vision and force sensors provide rich information which can enable robots to execute complex tasks. The integration of these two types of sensors may prove very useful in many industrial robotic applications, as well as for the robots that operate in environments where humans live. Vision sensors give robots the ability to operate in complex and dynamic environments. With force sensors contacts can be detected, and manipulation tasks can be done without the risk of damaging the workpiece. The...
Beam-beam force and storage ring parameters
Herrera, J.C.
1979-01-01
The fundamental aspects of the beam--beam force as it occurs in Intersecting Storage Rings are reported. The way in which the effect of the beam--particle electromagnetic force (weak--strong interaction) is different in the case of unbunched proton beams which cross each other at an angle (as in the ISR and in ISABELLE) is shown, as compared to the case of electron--positron beams where bunches collide head-on
Force-field compensation in a manual tracking task.
Valentina Squeri
2010-06-01
Full Text Available This study addresses force/movement control in a dynamic "hybrid" task: the master sub-task is continuous manual tracking of a target moving along an eight-shaped Lissajous figure, with the tracking error as the primary performance index; the slave sub-task is compensation of a disturbing curl viscous field, compatibly with the primary performance index. The two sub-tasks are correlated because the lateral force the subject must exert on the eight-shape must be proportional to the longitudinal movement speed in order to perform a good tracking. The results confirm that visuo-manual tracking is characterized by an intermittent control mechanism, in agreement with previous work; the novel finding is that the overall control patterns are not altered by the presence of a large deviating force field, if compared with the undisturbed condition. It is also found that the control of interaction-forces is achieved by a combination of arm stiffness properties and direct force control, as suggested by the systematic lateral deviation of the trajectories from the nominal path and the comparison between perturbed trials and catch trials. The coordination of the two sub-tasks is quickly learnt after the activation of the deviating force field and is achieved by a combination of force and the stiffness components (about 80% vs. 20%, which is a function of the implicit accuracy of the tracking task.
Quantification of the lift height for magnetic force microscopy using 3D surface parameters
Nenadovic, M.; Strbac, S.; Rakocevic, Z.
2010-01-01
In this work, the quantitative conditions for the lift height for imaging of the magnetic field using magnetic force microscopy (MFM) were optimized. A thin cobalt film deposited on a monocrystalline silicon (1 0 0) substrate with a thickness of 55 nm and a thin nickel film deposited on a glass with a thickness of 600 nm were used as samples. The topography of the surface was acquired by tapping mode atomic force microscopy (AFM), while MFM imaging was performed in the lift mode for various lift heights. It was determined that the sensitivity of the measurements was about 10% higher for images obtained at a scan angle of 90 o compared to a scan angle of 0 deg. Therefore, the three-dimensional surface texture parameters, i.e., average roughness, skewness, kurtosis and the bearing ratio, were determined in dependence on the lift height for a scan angle of 90 deg. The results of the analyses of the surface parameters showed that the influence of the substrate and its texture on the magnetic force image could be neglected for lift heights above 40 nm and that the upper lift height limit is 100 nm. It was determined that the optimal values of the lift heights were in the range from 60 to 80 nm, depending on the nature of the sample and on the type of the tip used.
Thermodynamic properties for applications in chemical industry via classical force fields.
Guevara-Carrion, Gabriela; Hasse, Hans; Vrabec, Jadran
2012-01-01
Thermodynamic properties of fluids are of key importance for the chemical industry. Presently, the fluid property models used in process design and optimization are mostly equations of state or G (E) models, which are parameterized using experimental data. Molecular modeling and simulation based on classical force fields is a promising alternative route, which in many cases reasonably complements the well established methods. This chapter gives an introduction to the state-of-the-art in this field regarding molecular models, simulation methods, and tools. Attention is given to the way modeling and simulation on the scale of molecular force fields interact with other scales, which is mainly by parameter inheritance. Parameters for molecular force fields are determined both bottom-up from quantum chemistry and top-down from experimental data. Commonly used functional forms for describing the intra- and intermolecular interactions are presented. Several approaches for ab initio to empirical force field parameterization are discussed. Some transferable force field families, which are frequently used in chemical engineering applications, are described. Furthermore, some examples of force fields that were parameterized for specific molecules are given. Molecular dynamics and Monte Carlo methods for the calculation of transport properties and vapor-liquid equilibria are introduced. Two case studies are presented. First, using liquid ammonia as an example, the capabilities of semi-empirical force fields, parameterized on the basis of quantum chemical information and experimental data, are discussed with respect to thermodynamic properties that are relevant for the chemical industry. Second, the ability of molecular simulation methods to describe accurately vapor-liquid equilibrium properties of binary mixtures containing CO(2) is shown.
Force-free magnetic fields - The magneto-frictional method
Yang, W. H.; Sturrock, P. A.; Antiochos, S. K.
1986-01-01
The problem under discussion is that of calculating magnetic field configurations in which the Lorentz force j x B is everywhere zero, subject to specified boundary conditions. We choose to represent the magnetic field in terms of Clebsch variables in the form B = grad alpha x grad beta. These variables are constant on any field line so that each field line is labeled by the corresponding values of alpha and beta. When the field is described in this way, the most appropriate choice of boundary conditions is to specify the values of alpha and beta on the bounding surface. We show that such field configurations may be calculated by a magneto-frictional method. We imagine that the field lines move through a stationary medium, and that each element of magnetic field is subject to a frictional force parallel to and opposing the velocity of the field line. This concept leads to an iteration procedure for modifying the variables alpha and beta, that tends asymptotically towards the force-free state. We apply the method first to a simple problem in two rectangular dimensions, and then to a problem of cylindrical symmetry that was previously discussed by Barnes and Sturrock (1972). In one important respect, our new results differ from the earlier results of Barnes and Sturrock, and we conclude that the earlier article was in error.
Optical Near-field Interactions and Forces for Optoelectronic Devices
Kohoutek, John Michael
Throughout history, as a particle view of the universe began to take shape, scientists began to realize that these particles were attracted to each other and hence came up with theories, both analytical and empirical in nature, to explain their interaction. The interaction pair potential (empirical) and electromagnetics (analytical) theories, both help to explain not only the interaction between the basic constituents of matter, such as atoms and molecules, but also between macroscopic objects, such as two surfaces in close proximity. The electrostatic force, optical force, and Casimir force can be categorized as such forces. A surface plasmon (SP) is a collective motion of electrons generated by light at the interface between two mediums of opposite signs of dielectric susceptibility (e.g. metal and dielectric). Recently, surface plasmon resonance (SPR) has been exploited in many areas through the use of tiny antennas that work on similar principles as radio frequency (RF) antennas in optoelectronic devices. These antennas can produce a very high gradient in the electric field thereby leading to an optical force, similar in concept to the surface forces discussed above. The Atomic Force Microscope (AFM) was introduced in the 1980s at IBM. Here we report on its uses in measuring these aforementioned forces and fields, as well as actively modulating and manipulating multiple optoelectronic devices. We have shown that it is possible to change the far field radiation pattern of an optical antenna-integrated device through modification of the near-field of the device. This modification is possible through change of the local refractive index or reflectivity of the "hot spot" of the device, either mechanically or optically. Finally, we have shown how a mechanically active device can be used to detect light with high gain and low noise at room temperature. It is the aim of several of these integrated and future devices to be used for applications in molecular sensing
Nonequilibrium forces between neutral atoms mediated by a quantum field
Behunin, Ryan O.; Hu, Bei-Lok
2010-01-01
We study forces between two neutral atoms, modeled as three-dimensional harmonic oscillators, arising from mutual influences mediated by an electromagnetic field but not from their direct interactions. We allow as dynamical variables the center-of-mass motion of the atom, its internal degrees of freedom, and the quantum field treated relativistically. We adopt the method of nonequilibrium quantum field theory which can provide a first-principles, systematic, and unified description including the intrinsic and induced dipole fluctuations. The inclusion of self-consistent back-actions makes possible a fully dynamical description of these forces valid for general atom motion. In thermal equilibrium we recover the known forces--London, van der Waals, and Casimir-Polder--between neutral atoms in the long-time limit. We also reproduce a recently reported force between atoms when the system is out of thermal equilibrium at late times. More noteworthy is the discovery of the existence of a type of (or identification of the source of some known) interatomic force which we call the ''entanglement force,'' originating from the quantum correlations of the internal degrees of freedom of entangled atoms.
Force-free field model of ball lightning
Tsui, K.H.
2001-01-01
Due to the nature that the force-free magnetic field, whose current carried by the conducting plasma is everywhere parallel to the magnetic field it generates, is the minimum energy configuration under the constraint of magnetic helicity conservation, ball lightning is considered as a self-organized phenomenon with a plasma fireball immersed in a spherical force-free magnetic field. Since this field does not exert force on the plasma, the plasma pressure, by itself, is in equilibrium with the surrounding environment, and the force-free magnetic field can take on any value without affecting the plasma. Due to this second feature, singular solutions of the magnetic field that are otherwise excluded are allowed, which enable a large amount of energy to be stored to sustain the ball lightning. The singularity is truncated only by the physical limit of current density that a plasma can carry. Scaling the customary soccer-size fireball to larger dimensions could account for day and night sightings of luminous objects in the sky
Field measurement program to determine far field plume dilution parameters
Orth, R.C.; Carter, H.H.; Miyasaki, M.T.
1974-01-01
A description of the techniques used to obtain measurements of temperature, salinity, tidal velocity and tracer concentration required to determine the far field dilution in a shallow estuary is presented. The study was done to characterize the physical hydrography of the Bush River, a tributary estuary of the Chesapeake Bay, which is a possible recipient of the thermal discharge from a proposed power plant consisting of two 850 MWe nuclear generating units. Measurements of temperature and salinity along the axis of the estuary during periods of high and low fresh water inflow were obtained for use in the development of a one-dimensional-segmented transient state model of the estuary. Computer concentrations from the model compared favorably with measured dye concentrations for the same periods of high and low freshwater inflow
Radiation reaction force and unification of electromagnetic and gravitational fields
Lo, C.Y.; Goldstein, G.R.; Napier, A.
1981-04-01
A unified theory of electromagnetic and gravitational fields should modify classical electrodynamics such that the radiation reaction force is accounted for. The analysis leads to a five-dimensional unified theory of five variables. The theory is supported by showing that, for the case of a charged particle moving in a constant magnetic field, the radiation reaction force is indeed included. Moreover, this example shows explicitly that physical changes are associated with the fifth variable. Thus, the notion of a physical five-dimensional space should be seriously taken into consideration
Integral parameters of crystal field for RE spectra
Kustov, E.F.; Maketov, T.K.; Prgevudsky, A.K.; Steczko, G.
1980-01-01
The integral parameters of the crystal field are introduced for the interpretation of the spectra of RE ions in various crystals. The main formula of the method, the expression of the parameters for various states of Ce, Pr, Nd, Eu, Tb, Er, Tu, and Yb are determined. Integral parameters of A 2 , A 4 , A 6 and parameter of the spin-orbit interaction xi are calculated for 40 laser crystals with Nd, Er. An interpretation of the symmetry of the Eu 3+ centres of the NaBaZn silicate glass is given using integral parameters A 2 , A 4 . (author)
Zhao, Qile; Guo, Jing; Hu, Zhigang; Shi, Chuang; Liu, Jingnan; Cai, Hua; Liu, Xianglin
2011-05-01
The GRACE (Gravity Recovery And Climate Experiment) monthly gravity models have been independently produced and published by several research institutions, such as Center for Space Research (CSR), GeoForschungsZentrum (GFZ), Jet Propulsion Laboratory (JPL), Centre National d’Etudes Spatiales (CNES) and Delft Institute of Earth Observation and Space Systems (DEOS). According to their processing standards, above institutions use the traditional variational approach except that the DEOS exploits the acceleration approach. The background force models employed are rather similar. The produced gravity field models generally agree with one another in the spatial pattern. However, there are some discrepancies in the gravity signal amplitude between solutions produced by different institutions. In particular, 10%-30% signal amplitude differences in some river basins can be observed. In this paper, we implemented a variant of the traditional variational approach and computed two sets of monthly gravity field solutions using the data from January 2005 to December 2006. The input data are K-band range-rates (KBRR) and kinematic orbits of GRACE satellites. The main difference in the production of our two types of models is how to deal with nuisance parameters. This type of parameters is necessary to absorb low-frequency errors in the data, which are mainly the aliasing and instrument errors. One way is to remove the nuisance parameters before estimating the geopotential coefficients, called NPARB approach in the paper. The other way is to estimate the nuisance parameters and geopotential coefficients simultaneously, called NPESS approach. These two types of solutions mainly differ in geopotential coefficients from degree 2 to 5. This can be explained by the fact that the nuisance parameters and the gravity field coefficients are highly correlated, particularly at low degrees. We compare these solutions with the official and published ones by means of spectral analysis. It is
Higgs field and cosmological parameters in the fractal quantum system
Abramov Valeriy
2017-01-01
Full Text Available For the fractal model of the Universe the relations of cosmological parameters and the Higgs field are established. Estimates of the critical density, the expansion and speed-up parameters of the Universe (the Hubble constant and the cosmological redshift; temperature and anisotropy of the cosmic microwave background radiation were performed.
Energy buildup in sheared force-free magnetic fields
Wolfson, Richard; Low, Boon C.
1992-01-01
Photospheric displacement of the footpoints of solar magnetic field lines results in shearing and twisting of the field, and consequently in the buildup of electric currents and magnetic free energy in the corona. The sudden release of this free energy may be the origin of eruptive events like coronal mass ejections, prominence eruptions, and flares. An important question is whether such an energy release may be accompanied by the opening of magnetic field lines that were previously closed, for such open field lines can provide a route for matter frozen into the field to escape the sun altogether. This paper presents the results of numerical calculations showing that opening of the magnetic field is permitted energetically, in that it is possible to build up more free energy in a sheared, closed, force-free magnetic field than is in a related magnetic configuration having both closed and open field lines. Whether or not the closed force-free field attains enough energy to become partially open depends on the form of the shear profile; the results presented compare the energy buildup for different shear profiles. Implications for solar activity are discussed briefly.
Martini Coarse-Grained Force Field : Extension to DNA
Uusitalo, Jaakko J.; Ingolfsson, Helgi I.; Akhshi, Parisa; Tieleman, D. Peter; Marrink, Siewert J.
We systematically parameterized a coarsegrained (CG) model for DNA that is compatible with the Martini force field. The model maps each nucleotide into six to seven CG beads and is parameterized following the Martini philosophy. The CG nonbonded interactions are based on partitioning of the
Ponderomotive force, magnetic fields and hydrodynamics of laser produced plasmas
Bobin, J.-L.; Wee Woo; Degroot, J.-S.
1977-01-01
Nonlinear effects deeply change the structure of a laser driven plasma flow. For high intensities, the radiation pressure should be taken into account. It acts through a ponderomotive force proportional to the electron density and to the gradient of the mean electric field energy density of the incident wave. Static magnetic fields originate from a term in the ponderomotive force which includes radiation absorption and whose curl is non zero. The basic properties of the structure are determined analytically in the absence of thermal conductivity and magnetic fields: steep density gradient close to the cut-off density, shelf at lower densities. The conditions of a steady state regime are set up. The isothermal case is specially investigated. It is shown that the cavities which are created in a motionless plasma may disappear due to the onset of a flow. Regions in which electromagnetic forces arising from the static field compensate the ponderomotive force are determined. The subsequent effects on the flow itself are studied [fr
The MARTINI force field : Coarse grained model for biomolecular simulations
Marrink, Siewert J.; Risselada, H. Jelger; Yefimov, Serge; Tieleman, D. Peter; de Vries, Alex H.
2007-01-01
We present an improved and extended version of our coarse grained lipid model. The new version, coined the MARTINI force field, is parametrized in a systematic way, based on the reproduction of partitioning free energies between polar and apolar phases of a large number of chemical compounds. To
Martini Coarse-Grained Force Field : Extension to Carbohydrates
Lopez, Cesar A.; Rzepiela, Andrzej J.; de Vries, Alex H.; Dijkhuizen, Lubbert; Huenenberger, Philippe H.; Marrink, Siewert J.
2009-01-01
We present an extension of the Martini coarse-grained force field to carbohydrates. The parametrization follows the same philosophy as was used previously for lipids and proteins, focusing on the reproduction of partitioning free energies of small compounds between polar and nonpolar phases. The
The nonextensive parameter for nonequilibrium electron gas in an electromagnetic field
Yu, Haining; Du, Jiulin
2014-01-01
The nonextensive parameter for nonequilibrium electron gas of the plasma in an electromagnetic field is studied. We exactly obtained an expression of the q-parameter based on Boltzmann kinetic theories for plasmas, where Coulombian interactions and Lorentz forces play dominant roles. We show that the q-parameter different from unity is related by an equation to temperature gradient, electric field strength, magnetic induction as well as overall bulk velocity of the gas. The effect of the magnetic field on the q-parameter depends on the overall bulk velocity. Thus the q-parameter for the electron gas in an electromagnetic field represents the nonequilibrium nature or nonisothermal configurations of the plasma with electromagnetic interactions. - Highlights: • An expression of the q-parameter is obtained for nonequilibrium plasma with electromagnetic interactions. • The q-parameter is related to temperature gradient, electric field strength, magnetic induction as well as overall bulk velocity of the plasma. • The q-parameter represents the nonequilibrium nature of the complex plasma with electromagnetic interactions
The nonextensive parameter for nonequilibrium electron gas in an electromagnetic field
Yu, Haining; Du, Jiulin, E-mail: jldu@tju.edu.cn
2014-11-15
The nonextensive parameter for nonequilibrium electron gas of the plasma in an electromagnetic field is studied. We exactly obtained an expression of the q-parameter based on Boltzmann kinetic theories for plasmas, where Coulombian interactions and Lorentz forces play dominant roles. We show that the q-parameter different from unity is related by an equation to temperature gradient, electric field strength, magnetic induction as well as overall bulk velocity of the gas. The effect of the magnetic field on the q-parameter depends on the overall bulk velocity. Thus the q-parameter for the electron gas in an electromagnetic field represents the nonequilibrium nature or nonisothermal configurations of the plasma with electromagnetic interactions. - Highlights: • An expression of the q-parameter is obtained for nonequilibrium plasma with electromagnetic interactions. • The q-parameter is related to temperature gradient, electric field strength, magnetic induction as well as overall bulk velocity of the plasma. • The q-parameter represents the nonequilibrium nature of the complex plasma with electromagnetic interactions.
Atomistic Force Field for Pyridinium-Based Ionic Liquids: Reliable Transport Properties
Voroshylova, I. V.; Chaban, V. V.
2014-01-01
Reliable force field (FF) is a central issue in successful prediction of physical chemical properties via computer simulations. This work introduces refined FF parameters for six popular ionic liquids (ILs) of the pyridinium family (butylpyridinium tetrafluoroborate, bis(trifluoromethanesulfonyl)......Reliable force field (FF) is a central issue in successful prediction of physical chemical properties via computer simulations. This work introduces refined FF parameters for six popular ionic liquids (ILs) of the pyridinium family (butylpyridinium tetrafluoroborate, bis......(trifluoromethanesulfonyl)imide, dicyanamide, hexafluorophosphate, triflate, chloride). We elaborate a systematic procedure, which allows accounting for specific cationanion interactions in the liquid phase. Once these interactions are described accurately, all experimentally determined transport properties can be reproduced. We prove...... and elevated temperature. The developed atomistic models provide a systematic refinement upon the well-known Canongia LopesPadua (CL&P) FF. Together with the original CL&P parameters the present models foster a computational investigation of ionic liquids....
Parameter determination in a groundwater field polluted by radioactive pollutant
Sidauruk, P.; Barokah A; Syafalni; Wibagiyo
1998-01-01
The determination of source location and the corresponding parameters in a contaminated groundwater is very important. To be able to predict the distribution of radioactive contaminant in a contaminated field, the knowledge about the source location and the corresponding parameters is a necessity. The model developed in this paper is based on the fact that the relation between the logarithm of the concentration of the radio active contaminant with the squared coordinate is linear. The contaminant transport parameters as well as the a straight line. In other words, the parameters and the source location are determined in a such way that the linear correlation coefficient between the logarithm of the concentration of the radio active contaminant with the squared coordinate is optimized. The developed model is tested with a synthetic data with a satisfactory results. The synthetic data is generated such that can represent the real field. The synthetic data are generated because the real field data is not available. (authors)
Jaffe, Richard; Langhoff, Stephen R. (Technical Monitor)
1995-01-01
Ab initio quantum chemistry calculations for model molecules can be used to parameterize force fields for molecular dynamics simulations of polymers. Emphasis in our research group is on using quantum chemistry-based force fields for molecular dynamics simulations of organic polymers in the melt and glassy states, but the methodology is applicable to simulations of small molecules, multicomponent systems and solutions. Special attention is paid to deriving reliable descriptions of the non-bonded and electrostatic interactions. Several procedures have been developed for deriving and calibrating these parameters. Our force fields for aromatic polyimide simulations will be described. In this application, the intermolecular interactions are the critical factor in determining many properties of the polymer (including its color).
Hölzl, Christoph; Horinek, Dominik, E-mail: dominik.horinek@ur.de [Institut für Physikalische und Theoretische Chemie, Universität Regensburg, 93040 Regensburg (Germany); Kibies, Patrick; Frach, Roland; Kast, Stefan M., E-mail: stefan.kast@tu-dortmund.de [Physikalische Chemie III, Technische Universität Dortmund, 44227 Dortmund (Germany); Imoto, Sho, E-mail: sho.imoto@theochem.rub.de; Marx, Dominik [Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum (Germany); Suladze, Saba; Winter, Roland [Physikalische Chemie I, Technische Universität Dortmund, 44227 Dortmund (Germany)
2016-04-14
Accurate force fields are one of the major pillars on which successful molecular dynamics simulations of complex biomolecular processes rest. They have been optimized for ambient conditions, whereas high-pressure simulations become increasingly important in pressure perturbation studies, using pressure as an independent thermodynamic variable. Here, we explore the design of non-polarizable force fields tailored to work well in the realm of kilobar pressures – while avoiding complete reparameterization. Our key is to first compute the pressure-induced electronic and structural response of a solute by combining an integral equation approach to include pressure effects on solvent structure with a quantum-chemical treatment of the solute within the embedded cluster reference interaction site model (EC-RISM) framework. Next, the solute’s response to compression is taken into account by introducing pressure-dependence into selected parameters of a well-established force field. In our proof-of-principle study, the full machinery is applied to N,N,N-trimethylamine-N-oxide (TMAO) in water being a potent osmolyte that counteracts pressure denaturation. EC-RISM theory is shown to describe well the charge redistribution upon compression of TMAO(aq) to 10 kbar, which is then embodied in force field molecular dynamics by pressure-dependent partial charges. The performance of the high pressure force field is assessed by comparing to experimental and ab initio molecular dynamics data. Beyond its broad usefulness for designing non-polarizable force fields for extreme thermodynamic conditions, a good description of the pressure-response of solutions is highly recommended when constructing and validating polarizable force fields.
Hölzl, Christoph; Kibies, Patrick; Imoto, Sho; Frach, Roland; Suladze, Saba; Winter, Roland; Marx, Dominik; Horinek, Dominik; Kast, Stefan M
2016-04-14
Accurate force fields are one of the major pillars on which successful molecular dynamics simulations of complex biomolecular processes rest. They have been optimized for ambient conditions, whereas high-pressure simulations become increasingly important in pressure perturbation studies, using pressure as an independent thermodynamic variable. Here, we explore the design of non-polarizable force fields tailored to work well in the realm of kilobar pressures--while avoiding complete reparameterization. Our key is to first compute the pressure-induced electronic and structural response of a solute by combining an integral equation approach to include pressure effects on solvent structure with a quantum-chemical treatment of the solute within the embedded cluster reference interaction site model (EC-RISM) framework. Next, the solute's response to compression is taken into account by introducing pressure-dependence into selected parameters of a well-established force field. In our proof-of-principle study, the full machinery is applied to N,N,N-trimethylamine-N-oxide (TMAO) in water being a potent osmolyte that counteracts pressure denaturation. EC-RISM theory is shown to describe well the charge redistribution upon compression of TMAO(aq) to 10 kbar, which is then embodied in force field molecular dynamics by pressure-dependent partial charges. The performance of the high pressure force field is assessed by comparing to experimental and ab initio molecular dynamics data. Beyond its broad usefulness for designing non-polarizable force fields for extreme thermodynamic conditions, a good description of the pressure-response of solutions is highly recommended when constructing and validating polarizable force fields.
Hölzl, Christoph; Horinek, Dominik; Kibies, Patrick; Frach, Roland; Kast, Stefan M.; Imoto, Sho; Marx, Dominik; Suladze, Saba; Winter, Roland
2016-01-01
Accurate force fields are one of the major pillars on which successful molecular dynamics simulations of complex biomolecular processes rest. They have been optimized for ambient conditions, whereas high-pressure simulations become increasingly important in pressure perturbation studies, using pressure as an independent thermodynamic variable. Here, we explore the design of non-polarizable force fields tailored to work well in the realm of kilobar pressures – while avoiding complete reparameterization. Our key is to first compute the pressure-induced electronic and structural response of a solute by combining an integral equation approach to include pressure effects on solvent structure with a quantum-chemical treatment of the solute within the embedded cluster reference interaction site model (EC-RISM) framework. Next, the solute’s response to compression is taken into account by introducing pressure-dependence into selected parameters of a well-established force field. In our proof-of-principle study, the full machinery is applied to N,N,N-trimethylamine-N-oxide (TMAO) in water being a potent osmolyte that counteracts pressure denaturation. EC-RISM theory is shown to describe well the charge redistribution upon compression of TMAO(aq) to 10 kbar, which is then embodied in force field molecular dynamics by pressure-dependent partial charges. The performance of the high pressure force field is assessed by comparing to experimental and ab initio molecular dynamics data. Beyond its broad usefulness for designing non-polarizable force fields for extreme thermodynamic conditions, a good description of the pressure-response of solutions is highly recommended when constructing and validating polarizable force fields.
Machine learning of accurate energy-conserving molecular force fields
Chmiela, Stefan; Tkatchenko, Alexandre; Sauceda, Huziel E.; Poltavsky, Igor; Schütt, Kristof T.; Müller, Klaus-Robert
2017-01-01
Using conservation of energy—a fundamental property of closed classical and quantum mechanical systems—we develop an efficient gradient-domain machine learning (GDML) approach to construct accurate molecular force fields using a restricted number of samples from ab initio molecular dynamics (AIMD) trajectories. The GDML implementation is able to reproduce global potential energy surfaces of intermediate-sized molecules with an accuracy of 0.3 kcal mol−1 for energies and 1 kcal mol−1 Å̊−1 for atomic forces using only 1000 conformational geometries for training. We demonstrate this accuracy for AIMD trajectories of molecules, including benzene, toluene, naphthalene, ethanol, uracil, and aspirin. The challenge of constructing conservative force fields is accomplished in our work by learning in a Hilbert space of vector-valued functions that obey the law of energy conservation. The GDML approach enables quantitative molecular dynamics simulations for molecules at a fraction of cost of explicit AIMD calculations, thereby allowing the construction of efficient force fields with the accuracy and transferability of high-level ab initio methods. PMID:28508076
Various aspects of magnetic field influence on forced convection
Pleskacz Lukasz
2016-01-01
Full Text Available Flows in the channels of various geometry can be found everywhere in industrial or daily life applications. They are used to deliver media to certain locations or they are the place where heat may be exchanged. For Authors both points of view are interesting. The enhancement methods for heat transfer during the forced convection are demanded due to a technological development and tendency to miniaturization. At the same time it is also worth to find mechanisms that would help to avoid negative effects like pressure losses or sedimentation in the channel flows. This paper shows and discuss various aspects of magnetic field influence on forced convection. A mathematical model consisted of the mass, momentum and energy conservation equations. In the momentum conservation equation magnetic force term was included. In order to calculate this magnetic force Biot-Savart’s law was utilized. Numerical analysis was performed with the usage of commonly applied software. However, userdefined functions were implemented. The results revealed that both temperature and velocity fields were influenced by the strong magnetic field.
The growth of the concept of forces and fields
Mukherji, Visvapriya
1979-01-01
The history and development of the concept of forces and fields in nature as was existing since two millenia ago to the ones that are being proposed and modified in the present day schools of field theorists have been traced. The concepts of Aristotle, Galileo, Democritus, Roemer, Newton, etc. which are considered classical in nature are outlined. The modern idea of field theories which owes its origin to the hypothesis propounded by Euler and the later developments by Laplace, Kelvin and Maxwell are described. Finally, Einstein's theory of relativity which projected a very novel interpretation of the gravitational field has also been explained in brief. Some of the hitherto unanswered questions in the field are also posed. (K.B.)
Nakada, Masakatsu; Demura, Shinichi; Yamaji, Shunsuke
2007-01-01
The purpose of this study was to examine the properties and interrelationships of various force-time parameters including the inflection point for the rate of decline in force during a maximal repeated rhythmic grip. Fifteen healthy males (age M=21.5, SD=2.1 yr, height M=172.4, SD=5.7 cm, body mass M=68.2, SD=9.2 kg) participated in this study. Subjects performed a maximal repeated rhythmic grip with maximal effort with a target frequency of 30 grip.min(-1) for 6 min. The force value decreased linearly and markedly until about 70% of maximal strength for about 55 s after the onset of a maximal repeated rhythmic grip, and then decreased moderately. Because all parameters showed fair or good correlations between 3 min and 6 min, they are considered to be able to sufficiently evaluate muscle endurance for 3 min instead of 6 min. However, there were significant differences between 3 min and 6 min in the integrated area, the final force, the rate of the decrement constant (k) fitting the force decreasing data to y=ae(-kx)+b and the force of maximal difference between the force and a straight line from peak force to the final force. Their parameters may vary generally by the length of a steady state, namely, a measurement time. The final force value before finishing and the rate of the decrement constant (k) reflect the latter phase during a maximal repeated rhythmic grip. Although many parameters show relatively high mutual relationships, the rate constant (k) shows relatively low correlations with other parameters. We inferred that decreasing the time until 80% of maximal strength and the amount of the decrement force for the first 1 min reflect a linear decrease in the initial phase.
Field measurement of basal forces generated by erosive debris flows
McCoy, S.W.; Tucker, G.E.; Kean, J.W.; Coe, J.A.
2013-01-01
It has been proposed that debris flows cut bedrock valleys in steeplands worldwide, but field measurements needed to constrain mechanistic models of this process remain sparse due to the difficulty of instrumenting natural flows. Here we present and analyze measurements made using an automated sensor network, erosion bolts, and a 15.24 cm by 15.24 cm force plate installed in the bedrock channel floor of a steep catchment. These measurements allow us to quantify the distribution of basal forces from natural debris‒flow events that incised bedrock. Over the 4 year monitoring period, 11 debris‒flow events scoured the bedrock channel floor. No clear water flows were observed. Measurements of erosion bolts at the beginning and end of the study indicated that the bedrock channel floor was lowered by 36 to 64 mm. The basal force during these erosive debris‒flow events had a large‒magnitude (up to 21 kN, which was approximately 50 times larger than the concurrent time‒averaged mean force), high‒frequency (greater than 1 Hz) fluctuating component. We interpret these fluctuations as flow particles impacting the bed. The resulting variability in force magnitude increased linearly with the time‒averaged mean basal force. Probability density functions of basal normal forces were consistent with a generalized Pareto distribution, rather than the exponential distribution that is commonly found in experimental and simulated monodispersed granular flows and which has a lower probability of large forces. When the bed sediment thickness covering the force plate was greater than ~ 20 times the median bed sediment grain size, no significant fluctuations about the time‒averaged mean force were measured, indicating that a thin layer of sediment (~ 5 cm in the monitored cases) can effectively shield the subjacent bed from erosive impacts. Coarse‒grained granular surges and water‒rich, intersurge flow had very similar basal force distributions despite
Leib, Raz; Karniel, Amir; Nisky, Ilana
2015-05-01
During interaction with objects, we form an internal representation of their mechanical properties. This representation is used for perception and for guiding actions, such as in precision grip, where grip force is modulated with the predicted load forces. In this study, we explored the relationship between grip force adjustment and perception of stiffness during interaction with linear elastic force fields. In a forced-choice paradigm, participants probed pairs of virtual force fields while grasping a force sensor that was attached to a haptic device. For each pair, they were asked which field had higher level of stiffness. In half of the pairs, the force feedback of one of the fields was delayed. Participants underestimated the stiffness of the delayed field relatively to the nondelayed, but their grip force characteristics were similar in both conditions. We analyzed the magnitude of the grip force and the lag between the grip force and the load force in the exploratory probing movements within each trial. Right before answering which force field had higher level of stiffness, both magnitude and lag were similar between delayed and nondelayed force fields. These results suggest that an accurate internal representation of environment stiffness and time delay was used for adjusting the grip force. However, this representation did not help in eliminating the bias in stiffness perception. We argue that during performance of a perceptual task that is based on proprioceptive feedback, separate neural mechanisms are responsible for perception and action-related computations in the brain. Copyright © 2015 the American Physiological Society.
Topological and statistical properties of nonlinear force-free fields
Mangalam, A.; Prasad, A.
2018-01-01
We use our semi-analytic solution of the nonlinear force-free field equation to construct three-dimensional magnetic fields that are applicable to the solar corona and study their statistical properties for estimating the degree of braiding exhibited by these fields. We present a new formula for calculating the winding number and compare it with the formula for the crossing number. The comparison is shown for a toy model of two helices and for realistic cases of nonlinear force-free fields; conceptually the formulae are nearly the same but the resulting distributions calculated for a given topology can be different. We also calculate linkages, which are useful topological quantities that are independent measures of the contribution of magnetic braiding to the total free energy and relative helicity of the field. Finally, we derive new analytical bounds for the free energy and relative helicity for the field configurations in terms of the linking number. These bounds will be of utility in estimating the braided energy available for nano-flares or for eruptions.
Lee, Kuo Hao; Chen, Jianhan
2017-06-15
Accurate treatment of solvent environment is critical for reliable simulations of protein conformational equilibria. Implicit treatment of solvation, such as using the generalized Born (GB) class of models arguably provides an optimal balance between computational efficiency and physical accuracy. Yet, GB models are frequently plagued by a tendency to generate overly compact structures. The physical origins of this drawback are relatively well understood, and the key to a balanced implicit solvent protein force field is careful optimization of physical parameters to achieve a sufficient level of cancellation of errors. The latter has been hampered by the difficulty of generating converged conformational ensembles of non-trivial model proteins using the popular replica exchange sampling technique. Here, we leverage improved sampling efficiency of a newly developed multi-scale enhanced sampling technique to re-optimize the generalized-Born with molecular volume (GBMV2) implicit solvent model with the CHARMM36 protein force field. Recursive optimization of key GBMV2 parameters (such as input radii) and protein torsion profiles (via the CMAP torsion cross terms) has led to a more balanced GBMV2 protein force field that recapitulates the structures and stabilities of both helical and β-hairpin model peptides. Importantly, this force field appears to be free of the over-compaction bias, and can generate structural ensembles of several intrinsically disordered proteins of various lengths that seem highly consistent with available experimental data. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.
Effect of parameters of a high-temperature superconductor levitation system on the lateral force
Yang Yong; Zheng Xiaojing
2008-01-01
The lateral forces on a rectangular permanent magnet above a cylindrical high-temperature superconductor during lateral traverses are simulated in two cooling conditions. The simulation is based on the finite element method and critical state model of Bean. The calculations agree well with the previous experimental data, on the basis of which the effect of initial cooling conditions, physical parameters, levitating height during lateral traverses and geometrical parameters on the lateral force is presented
Mapping the force field of a hydrogen-bonded assembly
Sweetman, A. M.; Jarvis, S. P.; Sang, Hongqian; Lekkas, I.; Rahe, P.; Wang, Yu; Wang, Jianbo; Champness, N. R.; Kantorovich, L.; Moriarty, P.
2014-05-01
Hydrogen bonding underpins the properties of a vast array of systems spanning a wide variety of scientific fields. From the elegance of base pair interactions in DNA to the symmetry of extended supramolecular assemblies, hydrogen bonds play an essential role in directing intermolecular forces. Yet fundamental aspects of the hydrogen bond continue to be vigorously debated. Here we use dynamic force microscopy (DFM) to quantitatively map the tip-sample force field for naphthalene tetracarboxylic diimide molecules hydrogen-bonded in two-dimensional assemblies. A comparison of experimental images and force spectra with their simulated counterparts shows that intermolecular contrast arises from repulsive tip-sample interactions whose interpretation can be aided via an examination of charge density depletion across the molecular system. Interpreting DFM images of hydrogen-bonded systems therefore necessitates detailed consideration of the coupled tip-molecule system: analyses based on intermolecular charge density in the absence of the tip fail to capture the essential physical chemistry underpinning the imaging mechanism.
Modeling Enzymatic Transition States by Force Field Methods
Hansen, Mikkel Bo; Jensen, Hans Jørgen Aagaard; Jensen, Frank
2009-01-01
The SEAM method, which models a transition structure as a minimum on the seam of two diabatic surfaces represented by force field functions, has been used to generate 20 transition structures for the decarboxylation of orotidine by the orotidine-5'-monophosphate decarboxylase enzyme. The dependence...... of the TS geometry on the flexibility of the system has been probed by fixing layers of atoms around the active site and using increasingly larger nonbonded cutoffs. The variability over the 20 structures is found to decrease as the system is made more flexible. Relative energies have been calculated...... by various electronic structure methods, where part of the enzyme is represented by a force field description and the effects of the solvent are represented by a continuum model. The relative energies vary by several hundreds of kJ/mol between the transition structures, and tests showed that a large part...
Retrieval of effective cloud field parameters from radiometric data
Paulescu, Marius; Badescu, Viorel; Brabec, Marek
2017-06-01
Clouds play a key role in establishing the Earth's climate. Real cloud fields are very different and very complex in both morphological and microphysical senses. Consequently, the numerical description of the cloud field is a critical task for accurate climate modeling. This study explores the feasibility of retrieving the effective cloud field parameters (namely the cloud aspect ratio and cloud factor) from systematic radiometric measurements at high frequency (measurement is taken every 15 s). Two different procedures are proposed, evaluated, and discussed with respect to both physical and numerical restrictions. None of the procedures is classified as best; therefore, the specific advantages and weaknesses are discussed. It is shown that the relationship between the cloud shade and point cloudiness computed using the estimated cloud field parameters recovers the typical relationship derived from measurements.
Revisiting Boltzmann learning: parameter estimation in Markov random fields
Hansen, Lars Kai; Andersen, Lars Nonboe; Kjems, Ulrik
1996-01-01
This article presents a generalization of the Boltzmann machine that allows us to use the learning rule for a much wider class of maximum likelihood and maximum a posteriori problems, including both supervised and unsupervised learning. Furthermore, the approach allows us to discuss regularization...... and generalization in the context of Boltzmann machines. We provide an illustrative example concerning parameter estimation in an inhomogeneous Markov field. The regularized adaptation produces a parameter set that closely resembles the “teacher” parameters, hence, will produce segmentations that closely reproduce...
Tuning the Mass of Chameleon Fields in Casimir Force Experiments
Brax, Ph; Davis, A C; Shaw, D J; Iannuzzi, D
2010-01-01
We have calculated the chameleon pressure between two parallel plates in the presence of an intervening medium that affects the mass of the chameleon field. As intuitively expected, the gas in the gap weakens the chameleon interaction mechanism with a screening effect that increases with the plate separation and with the density of the intervening medium. This phenomenon might open up new directions in the search of chameleon particles with future long range Casimir force experiments.
Quantum mechanical force field for water with explicit electronic polarization.
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
Application of Enlisted Force Retention Levels and Career Field Stability
2017-03-23
APPLICATION OF ENLISTED FORCE RETENTION LEVELS AND CAREER FIELD STABILITY THESIS Presented to the Faculty Department of Operational Sciences ...Fulfillment of the Requirements for the Degree of Master of Science in Operations Research Jamie T. Zimmermann, MS, BS Captain, USAF March 2017...Appendix B. The function proc lifetest is a nonparametric estimate of the survivor function using either the Kaplan-Meier method or the actuarial
Implications of confining force field structures in hard hadronic processes
Bengtsson, H.-U.
1983-04-01
This thesis is centered on the study of confining force field structures in hard scattering processes. Perturbative QCD provides the means of calculating any process on the parton level, but to be able accurately to describe the actual outcome of an event, one still needs a phenomenological model for how quarks and gluons transform into observable hadrons. One such model is based on the assumption that the particles are produced by the confining fields stretched between the partons. The actual particle distributions will then depend on the topology of the confining fields. We have developed a Monte Carlo program to simulate complete events in hard scattering, and we use this to study the properties of the confining field in different trigger situations. We further look at the amount of hard processes that can be expected in experiments that trigger on transverse energy sum (calorimeter experiments). Finally, we investigate charm production within our model. (author)
Verdonk, Marcel L; Ludlow, R Frederick; Giangreco, Ilenia; Rathi, Prakash Chandra
2016-07-28
The Protein Data Bank (PDB) contains a wealth of data on nonbonded biomolecular interactions. If this information could be distilled down to nonbonded interaction potentials, these would have some key advantages over standard force fields. However, there are some important outstanding issues to address in order to do this successfully. This paper introduces the protein-ligand informatics "force field", PLIff, which begins to address these key challenges ( https://bitbucket.org/AstexUK/pli ). As a result of their knowledge-based nature, the next-generation nonbonded potentials that make up PLIff automatically capture a wide range of interaction types, including special interactions that are often poorly described by standard force fields. We illustrate how PLIff may be used in structure-based design applications, including interaction fields, fragment mapping, and protein-ligand docking. PLIff performs at least as well as state-of-the art scoring functions in terms of pose predictions and ranking compounds in a virtual screening context.
Retrieval of effective cloud field parameters from radiometric data
Paulescu, M.; Badescu, V.; Brabec, Marek
online 22 June 2017 (2018) ISSN 0177-798X Institutional support: RVO:67985807 Keywords : radiometry * probability of clear line of sight * model identification * cloud field parameters * statistical estimation Subject RIV: BB - Applied Statistics, Operational Research Impact factor: 2.640, year: 2016
Secondary Structure of Rat and Human Amylin across Force Fields.
Kyle Quynn Hoffmann
Full Text Available The aggregation of human amylin has been strongly implicated in the progression of Type II diabetes. This 37-residue peptide forms a variety of secondary structures, including random coils, α-helices, and β-hairpins. The balance between these structures depends on the chemical environment, making amylin an ideal candidate to examine inherent biases in force fields. Rat amylin differs from human amylin by only 6 residues; however, it does not form fibrils. Therefore it provides a useful complement to human amylin in studies of the key events along the aggregation pathway. In this work, the free energy of rat and human amylin was determined as a function of α-helix and β-hairpin content for the Gromos96 53a6, OPLS-AA/L, CHARMM22/CMAP, CHARMM22*, Amberff99sb*-ILDN, and Amberff03w force fields using advanced sampling techniques, specifically bias exchange metadynamics. This work represents a first systematic attempt to evaluate the conformations and the corresponding free energy of a large, clinically relevant disordered peptide in solution across force fields. The NMR chemical shifts of rIAPP were calculated for each of the force fields using their respective free energy maps, allowing us to quantitatively assess their predictions. We show that the predicted distribution of secondary structures is sensitive to the choice of force-field: Gromos53a6 is biased towards β-hairpins, while CHARMM22/CMAP predicts structures that are overly α-helical. OPLS-AA/L favors disordered structures. Amberff99sb*-ILDN, AmberFF03w and CHARMM22* provide the balance between secondary structures that is most consistent with available experimental data. In contrast to previous reports, our findings suggest that the equilibrium conformations of human and rat amylin are remarkably similar, but that subtle differences arise in transient alpha-helical and beta-strand containing structures that the human peptide can more readily adopt. We hypothesize that these transient
Study of vapour phase dynamics with nitrogen boiling in the field of centrifugal forces
Levchenko, N.M.; Kolod'ko, I.M.
1987-01-01
The vapour phase dynamics during film boiling of liquid nitrogen on horizontal wire in the field of centrifugal forces has been studied experimentally in a wide range of overloads(1 ≤ η ≤ 375) and heat fluxes (q kp2 ≤ q ≤ 4q kpi ). The available data confirmed and the theoretical relationships suggested make it possible to calculate the hydrodynamic film boiling parameters (wave length, bubble departure diameter and frequency) for other liquids
Automation of the CHARMM General Force Field (CGenFF) I: bond perception and atom typing.
Vanommeslaeghe, K; MacKerell, A D
2012-12-21
Molecular mechanics force fields are widely used in computer-aided drug design for the study of drug-like molecules alone or interacting with biological systems. In simulations involving biological macromolecules, the biological part is typically represented by a specialized biomolecular force field, while the drug is represented by a matching general (organic) force field. In order to apply these general force fields to an arbitrary drug-like molecule, functionality for assignment of atom types, parameters, and charges is required. In the present article, which is part I of a series of two, we present the algorithms for bond perception and atom typing for the CHARMM General Force Field (CGenFF). The CGenFF atom typer first associates attributes to the atoms and bonds in a molecule, such as valence, bond order, and ring membership among others. Of note are a number of features that are specifically required for CGenFF. This information is then used by the atom typing routine to assign CGenFF atom types based on a programmable decision tree. This allows for straightforward implementation of CGenFF's complicated atom typing rules and for equally straightforward updating of the atom typing scheme as the force field grows. The presented atom typer was validated by assigning correct atom types on 477 model compounds including in the training set as well as 126 test-set molecules that were constructed to specifically verify its different components. The program may be utilized via an online implementation at https://www.paramchem.org/ .
Interaction between local parameters of two-phase flow and random forces on a cylinder
Sylviane Pascal-Ribot; Yves Blanchet; Franck Baj; Phillippe Piteau
2005-01-01
Full text of publication follows: In the frame of assessments of steam generator tube bundle vibrations, a study was conducted in order to investigate the effects of an air/water flow on turbulent buffeting forces induced on a cylinder. The main purpose is to relate the physical parameters characterizing an air/water two-phase crossflow with the structural loading of a fixed cylindrical tube. In this first approach, the experiments are carried out in a rectangular acrylic test section supplied with a vertical upward bubbly flow. This flow is transversally impeded by a fixed rigid 12,15 mm diameter cylinder. Different turbulence grids are used in order to modify two-phase characteristics such as bubble diameter, void fraction profile, fluctuation parameters. Preliminarily, a dimensional analysis of fluid-structure interaction under two-phase turbulent solicitations has enabled to identify a list of physically relevant variables which must be measured to evaluate the random forces. The meaning of these relevant parameters as well as the effect of flow patterns are discussed. Direct measurements of two-phase flow parameters are performed simultaneously with measurements of forces exerted on the cylinder. The main descriptive parameters of a two-phase flow are measured using a bi-optical probe, in particular void fraction profiles, interfacial velocities, bubble diameters, void fraction fluctuations. In the same time, the magnitude of random forces caused by two-phase flow is measured with a force transducer. A thorough analysis of the experimental data is then undertaken in order to correlate physical two-phase mechanisms with the random forces exerted on the cylinder. The hypotheses made while applying the dimensional analysis are verified and their pertinence is discussed. Finally, physical parameters involved in random buffeting forces applied on a transverse tube are proposed to scale the spectral magnitude of these forces and comparisons with other authors
Force fields for silicas and aluminophosphates based on ab initio calculations
Beest, van B.W.H.; Kramer, G.J.; Santen, van R.A.
1990-01-01
Authors address the problem of finding interat. force fields for silicas from ab initio calcns. on small clusters. The force field cannot be detd. from cluster data alone; incorporation of bulk-system information into the force field remains essential. Bearing this in mind, authors derive a force
Enhanced Particle Swarm Optimization Algorithm: Efficient Training of ReaxFF Reactive Force Fields.
Furman, David; Carmeli, Benny; Zeiri, Yehuda; Kosloff, Ronnie
2018-05-04
Particle swarm optimization is a powerful metaheuristic population-based global optimization algorithm. However, when applied to non-separable objective functions its performance on multimodal landscapes is significantly degraded. Here we show that a significant improvement in the search quality and efficiency on multimodal functions can be achieved by enhancing the basic rotation-invariant particle swarm optimization algorithm with isotropic Gaussian mutation operators. The new algorithm demonstrates a superior performance across several nonlinear, multimodal benchmark functions compared to the rotation-invariant Particle Swam Optimization (PSO) algorithm and the well-established simulated annealing and sequential one-parameter parabolic interpolation methods. A search for the optimal set of parameters for the dispersion interaction model in ReaxFF-lg reactive force field is carried out with respect to accurate DFT-TS calculations. The resulting optimized force field accurately describes the equations of state of several high-energy molecular crystals where such interactions are of crucial importance. The improved algorithm also presents a better performance compared to a Genetic Algorithm optimization method in the optimization of a ReaxFF-lg correction model parameters. The computational framework is implemented in a standalone C++ code that allows a straightforward development of ReaxFF reactive force fields.
Efficient nonparametric n -body force fields from machine learning
Glielmo, Aldo; Zeni, Claudio; De Vita, Alessandro
2018-05-01
We provide a definition and explicit expressions for n -body Gaussian process (GP) kernels, which can learn any interatomic interaction occurring in a physical system, up to n -body contributions, for any value of n . The series is complete, as it can be shown that the "universal approximator" squared exponential kernel can be written as a sum of n -body kernels. These recipes enable the choice of optimally efficient force models for each target system, as confirmed by extensive testing on various materials. We furthermore describe how the n -body kernels can be "mapped" on equivalent representations that provide database-size-independent predictions and are thus crucially more efficient. We explicitly carry out this mapping procedure for the first nontrivial (three-body) kernel of the series, and we show that this reproduces the GP-predicted forces with meV /Å accuracy while being orders of magnitude faster. These results pave the way to using novel force models (here named "M-FFs") that are computationally as fast as their corresponding standard parametrized n -body force fields, while retaining the nonparametric character, the ease of training and validation, and the accuracy of the best recently proposed machine-learning potentials.
Eminov, P.A., E-mail: peminov@mail.ru [Moscow State University of Instrument Engineering and Computer Sciences, 20 Stromynka Street, Moscow 2107996 (Russian Federation); National Research University Higher School of Economics, 3/12 Bolshoy Trekhsvyatskiy pereulok, Moscow 109028 (Russian Federation)
2013-10-01
Ionization processes for a two dimensional quantum dot subjected to combined electrostatic and alternating electric fields of the same direction are studied using quantum mechanical methods. We derive analytical equations for the ionization probability in dependence on characteristic parameters of the system for both extreme cases of a constant electric field and of a linearly polarized electromagnetic wave. The ionization probabilities for a superposition of dc and low frequency ac electric fields of the same direction are calculated. The impulse distribution of ionization probability for a system bound by short range forces is found for a superposition of constant and alternating fields. The total probability for this process per unit of time is derived within exponential accuracy. For the first time the influence of alternating electric field on electron tunneling probability induced by an electrostatic field is studied taking into account the pre-exponential term.
Rigorous force field optimization principles based on statistical distance minimization
Vlcek, Lukas, E-mail: vlcekl1@ornl.gov [Chemical Sciences Division, Geochemistry & Interfacial Sciences Group, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6110 (United States); Joint Institute for Computational Sciences, University of Tennessee, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6173 (United States); Chialvo, Ariel A. [Chemical Sciences Division, Geochemistry & Interfacial Sciences Group, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6110 (United States)
2015-10-14
We use the concept of statistical distance to define a measure of distinguishability between a pair of statistical mechanical systems, i.e., a model and its target, and show that its minimization leads to general convergence of the model’s static measurable properties to those of the target. We exploit this feature to define a rigorous basis for the development of accurate and robust effective molecular force fields that are inherently compatible with coarse-grained experimental data. The new model optimization principles and their efficient implementation are illustrated through selected examples, whose outcome demonstrates the higher robustness and predictive accuracy of the approach compared to other currently used methods, such as force matching and relative entropy minimization. We also discuss relations between the newly developed principles and established thermodynamic concepts, which include the Gibbs-Bogoliubov inequality and the thermodynamic length.
Dipole and quadrupole forces exerted on atoms in laser fields: The nonperturbative approach
Sindelka, Milan; Moiseyev, Nimrod; Cederbaum, Lorenz S.
2006-01-01
Manipulation of cold atoms by lasers has so far been studied solely within the framework of the conventional dipole approximation, and the atom-light interaction has been treated using low order perturbation theory. Laser control of atomic motions has been ascribed exclusively to the corresponding light-induced dipole forces. In this work, we present a general theory to derive the potential experienced by an atom in a monochromatic laser field in a context analogous to the Born-Oppenheimer approximation for molecules in the field-free case. The formulation goes beyond the dipole approximation and gives rise to the field-atom coupling potential terms which so far have not been taken into consideration in theoretical or experimental studies. Contrary to conventional approaches, our method is based upon the many electron Floquet theory and remains valid also for high intensity laser fields (i.e., for a strongly nonperturbative atom-light interaction). As an illustration of the developed theory, we investigate the trapping of cold atoms in optical lattices. We find that for some atoms for specific laser parameters, despite the absence of the dipole force, the laser trapping is still possible due to the electric quadrupole forces. Namely, we show that by using realistic laser parameters one can form a quadrupole optical lattice which is sufficiently strong to trap Ca and Na atoms
Static Magnetic Field Therapy: A Critical Review of Treatment Parameters
Agatha P. Colbert
2009-01-01
Full Text Available Static magnetic field (SMF therapy, applied via a permanent magnet attached to the skin, is used by people worldwide for self-care. Despite a lack of established SMF dosage and treatment regimens, multiple studies are conducted to evaluate SMF therapy effectiveness. Our objectives in conducting this review are to: (i summarize SMF research conducted in humans; (ii critically evaluate reporting quality of SMF dosages and treatment parameters and (iii propose a set of criteria for reporting SMF treatment parameters in future clinical trials. We searched 27 electronic databases and reference lists. Only English language human studies were included. Excluded were studies of electromagnetic fields, transcranial magnetic stimulation, magnets placed on acupuncture points, animal studies, abstracts, posters and editorials. Data were extracted on clinical indication, study design and 10 essential SMF parameters. Three reviewers assessed quality of reporting and calculated a quality assessment score for each of the 10 treatment parameters. Fifty-six studies were reviewed, 42 conducted in patient populations and 14 in healthy volunteers. The SMF treatment parameters most often and most completely described were site of application, magnet support device and frequency and duration of application. Least often and least completely described were characteristics of the SMF: magnet dimensions, measured field strength and estimated distance of the magnet from the target tissue. Thirty-four (61% of studies failed to provide enough detail about SMF dosage to permit protocol replication by other investigators. Our findings highlight the need to optimize SMF dosing parameters for individual clinical conditions before proceeding to a full-scale clinical trial.
Nonlinear gravitational self-force: Field outside a small body
Pound, Adam
2012-10-01
A small extended body moving through an external spacetime gαβ creates a metric perturbation hαβ, which forces the body away from geodesic motion in gαβ. The foundations of this effect, called the gravitational self-force, are now well established, but concrete results have mostly been limited to linear order. Accurately modeling the dynamics of compact binaries requires proceeding to nonlinear orders. To that end, I show how to obtain the metric perturbation outside the body at all orders in a class of generalized wave gauges. In a small buffer region surrounding the body, the form of the perturbation can be found analytically as an expansion for small distances r from a representative worldline. Given only a specification of the body’s multipole moments, the field obtained in the buffer region suffices to find the metric everywhere outside the body via a numerical puncture scheme. Following this procedure at first and second order, I calculate the field in the buffer region around an arbitrarily structured compact body at sufficiently high order in r to numerically implement a second-order puncture scheme, including effects of the body’s spin. I also define nth-order (local) generalizations of the Detweiler-Whiting singular and regular fields and show that in a certain sense, the body can be viewed as a skeleton of multipole moments.
Accurate van der Waals force field for gas adsorption in porous materials.
Sun, Lei; Yang, Li; Zhang, Ya-Dong; Shi, Qi; Lu, Rui-Feng; Deng, Wei-Qiao
2017-09-05
An accurate van der Waals force field (VDW FF) was derived from highly precise quantum mechanical (QM) calculations. Small molecular clusters were used to explore van der Waals interactions between gas molecules and porous materials. The parameters of the accurate van der Waals force field were determined by QM calculations. To validate the force field, the prediction results from the VDW FF were compared with standard FFs, such as UFF, Dreiding, Pcff, and Compass. The results from the VDW FF were in excellent agreement with the experimental measurements. This force field can be applied to the prediction of the gas density (H 2 , CO 2 , C 2 H 4 , CH 4 , N 2 , O 2 ) and adsorption performance inside porous materials, such as covalent organic frameworks (COFs), zeolites and metal organic frameworks (MOFs), consisting of H, B, N, C, O, S, Si, Al, Zn, Mg, Ni, and Co. This work provides a solid basis for studying gas adsorption in porous materials. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.
Vector field statistical analysis of kinematic and force trajectories.
Pataky, Todd C; Robinson, Mark A; Vanrenterghem, Jos
2013-09-27
When investigating the dynamics of three-dimensional multi-body biomechanical systems it is often difficult to derive spatiotemporally directed predictions regarding experimentally induced effects. A paradigm of 'non-directed' hypothesis testing has emerged in the literature as a result. Non-directed analyses typically consist of ad hoc scalar extraction, an approach which substantially simplifies the original, highly multivariate datasets (many time points, many vector components). This paper describes a commensurately multivariate method as an alternative to scalar extraction. The method, called 'statistical parametric mapping' (SPM), uses random field theory to objectively identify field regions which co-vary significantly with the experimental design. We compared SPM to scalar extraction by re-analyzing three publicly available datasets: 3D knee kinematics, a ten-muscle force system, and 3D ground reaction forces. Scalar extraction was found to bias the analyses of all three datasets by failing to consider sufficient portions of the dataset, and/or by failing to consider covariance amongst vector components. SPM overcame both problems by conducting hypothesis testing at the (massively multivariate) vector trajectory level, with random field corrections simultaneously accounting for temporal correlation and vector covariance. While SPM has been widely demonstrated to be effective for analyzing 3D scalar fields, the current results are the first to demonstrate its effectiveness for 1D vector field analysis. It was concluded that SPM offers a generalized, statistically comprehensive solution to scalar extraction's over-simplification of vector trajectories, thereby making it useful for objectively guiding analyses of complex biomechanical systems. © 2013 Published by Elsevier Ltd. All rights reserved.
The evaluation on clamping force of high strength bolts by length parameter
Kim, Kang-Seok; Nah, Hwan-Seon; Lee, Hyeon-Ju; Lee, Kang-Min
2009-01-01
It has been reported that the length parameter of high strength bolts results in the variance in tension loads. The required turn for each length is specified in AISC RCSC specification. This study was focused on evaluating any influence on the clamping torque subjected to length parameter of high strength bolts. The two kinds of high strength bolts of specimen are as follows; High Strength Hexagon bolt defined on ASTM A490 and Torque Shear Bolt on KS B 2819. The length parameter ranged from 60mm(3d) to 140mm(7d). The torque, turn of nut and the clamping force were analyzed to review whether length parameter can be affected on the required tension load. To test whether the length parameter has an impact on the torque and turn of nut for the required strength and clamping force, statistical analysis is carried out. (author)
Application of Novel Lateral Tire Force Sensors to Vehicle Parameter Estimation of Electric Vehicles
Kanghyun Nam
2015-11-01
Full Text Available This article presents methods for estimating lateral vehicle velocity and tire cornering stiffness, which are key parameters in vehicle dynamics control, using lateral tire force measurements. Lateral tire forces acting on each tire are directly measured by load-sensing hub bearings that were invented and further developed by NSK Ltd. For estimating the lateral vehicle velocity, tire force models considering lateral load transfer effects are used, and a recursive least square algorithm is adapted to identify the lateral vehicle velocity as an unknown parameter. Using the estimated lateral vehicle velocity, tire cornering stiffness, which is an important tire parameter dominating the vehicle’s cornering responses, is estimated. For the practical implementation, the cornering stiffness estimation algorithm based on a simple bicycle model is developed and discussed. Finally, proposed estimation algorithms were evaluated using experimental test data.
Nam, Kanghyun
2015-11-11
This article presents methods for estimating lateral vehicle velocity and tire cornering stiffness, which are key parameters in vehicle dynamics control, using lateral tire force measurements. Lateral tire forces acting on each tire are directly measured by load-sensing hub bearings that were invented and further developed by NSK Ltd. For estimating the lateral vehicle velocity, tire force models considering lateral load transfer effects are used, and a recursive least square algorithm is adapted to identify the lateral vehicle velocity as an unknown parameter. Using the estimated lateral vehicle velocity, tire cornering stiffness, which is an important tire parameter dominating the vehicle's cornering responses, is estimated. For the practical implementation, the cornering stiffness estimation algorithm based on a simple bicycle model is developed and discussed. Finally, proposed estimation algorithms were evaluated using experimental test data.
The forced flow high field test facility SULTAN
Horvath, I.; Vecsey, G.; Weymuth, P.
1984-01-01
The construction of the 8 Tesla, 1 m bore Test Facility SULTAN - I, a common action of ENEA (I-Frascati), ECN (NL-Petten) and SIN (CH-Villigen), is completed. Results on assembly, cooldown and the first operation of the whole system are presented. The SULTAN facility provides a wide range of capability of parameter variations (field, current, cooling) for the investigation of steady state performance and stability of technical superconductors unders nominal and limiting conditions
Influence of fluiddynamic parameters upon fluid-hammer forces and spectra
Meder, G.; Grams, J.
1984-01-01
For proper dynamic calculation of piping systems under fluid-hammer loading it is necessary to know the frequency content of the fluid-hammer force. Therefore, in this paper, the spectra of fluid-hammer loading will be examined. In particular, the influence of a change of fluiddynamic parameters upon the spectra will be investigated. When changes are made, the normal result is a change or shift in the frequency content of the spectra. However, for changes in certain fluiddynamic parameters, only the force amplitudes are changed. Both types of changes will be discussed. (orig.)
Scalar meson field and many-body forces. Chapter 23
Nyman, E.M.
1979-01-01
In applications of field theory to the theory of the nuclear forces, one has frequently assumed that there is a scalar meson. It will then be responsible for most of the medium-range attraction between the nucleons. According to current ideas, however, it is possible to account for the medium-range attraction without an elementary sigma meson. This approach requires a careful treatment of the exchange of interacting pairs of π mesons, such as to include those ππ interactions which are responsible for the formation and decay of the sigma meson. Recently, the scalar field in the nuclear many-body problem has begun to receive more attention. There are two reasons for this change of philosophy. One reason is the discovery of neutron stars. In neutron stars, the nucleon number density can be much higher than in nuclei. One therefore wants to derive the equation of state from a relativistic many-body theory. This forces one to deal explicitly with a set of mesons, such that in the non-relativistic limit one recovers the one-boson-exchange potential. (Auth.)
The Quantum Space Phase Transitions for Particles and Force Fields
Chung D.-Y.
2006-07-01
Full Text Available We introduce a phenomenological formalism in which the space structure is treated in terms of attachment space and detachment space. Attachment space attaches to an object, while detachment space detaches from the object. The combination of these spaces results in three quantum space phases: binary partition space, miscible space and binary lattice space. Binary lattice space consists of repetitive units of alternative attachment space and detachment space. In miscible space, attachment space is miscible to detachment space, and there is no separation between attachment space and detachment spaces. In binary partition space, detachment space and attachment space are in two separat continuous regions. The transition from wavefunction to the collapse of wavefuction under interference becomes the quantum space phase transition from binary lattice space to miscible space. At extremely conditions, the gauge boson force field undergoes a quantum space phase transition to a "hedge boson force field", consisting of a "vacuum" core surrounded by a hedge boson shell, like a bubble with boundary.
Probing the Importance of Charge Flux in Force Field Modeling.
Sedghamiz, Elaheh; Nagy, Balazs; Jensen, Frank
2017-08-08
We analyze the conformational dependence of atomic charges and molecular dipole moments for a selection of ∼900 conformations of peptide models of the 20 neutral amino acids. Based on a set of reference density functional theory calculations, we partition the changes into effects due to changes in bond distances, bond angles, and torsional angles and into geometry and charge flux contributions. This allows an assessment of the limitations of fixed charge force fields and indications for how to design improved force fields. The torsional degrees of freedom are the main contribution to conformational changes of atomic charges and molecular dipole moments, but indirect effects due to change in bond distances and angles account for ∼25% of the variation. Charge flux effects dominate for changes in bond distances and are also the main component of the variation in bond angles, while they are ∼25% compared to the geometry variations for torsional degrees of freedom. The geometry and charge flux contributions to some extent produce compensating effects.
All-Atom Polarizable Force Field for DNA Based on the Classical Drude Oscillator Model
Savelyev, Alexey; MacKerell, Alexander D.
2014-01-01
Presented is a first generation atomistic force field for DNA in which electronic polarization is modeled based on the classical Drude oscillator formalism. The DNA model is based on parameters for small molecules representative of nucleic acids, including alkanes, ethers, dimethylphosphate, and the nucleic acid bases and empirical adjustment of key dihedral parameters associated with the phosphodiester backbone, glycosidic linkages and sugar moiety of DNA. Our optimization strategy is based on achieving a compromise between satisfying the properties of the underlying model compounds in the gas phase targeting QM data and reproducing a number of experimental properties of DNA duplexes in the condensed phase. The resulting Drude force field yields stable DNA duplexes on the 100 ns time scale and satisfactorily reproduces (1) the equilibrium between A and B forms of DNA and (2) transitions between the BI and BII sub-states of B form DNA. Consistency with the gas phase QM data for the model compounds is significantly better for the Drude model as compared to the CHARMM36 additive force field, which is suggested to be due to the improved response of the model to changes in the environment associated with the explicit inclusion of polarizability. Analysis of dipole moments associated with the nucleic acid bases shows the Drude model to have significantly larger values than those present in CHARMM36, with the dipoles of individual bases undergoing significant variations during the MD simulations. Additionally, the dipole moment of water was observed to be perturbed in the grooves of DNA. PMID:24752978
A molecular mechanics (MM3(96)) force field for metal-amide complexes
Hay, B.P.; Clement, O.; Sandrone, G.; Dixon, D.A.
1998-01-01
A molecular mechanics (MM3(96)) force field is reported for modeling metal complexes of amides in which the amide is coordinated through oxygen. This model uses a points-on-a-sphere approach which involves the parameterization of the Msingle bondO stretch, the Msingle bondO double-bond C bend, and the Msingle bondO double-bond Csingle bondX (X = C, H, N) torsion interactions. Relationships between force field parameters and metal ion properties (charge, ionic radius, and electronegativity) are presented that allow the application of this model to a wide range of metal ions. The model satisfactorily reproduces the structures of over fifty amide complexes with the alkaline earths, transition metals, lanthanides, and actinides
Pierron, Fabrice
2012-01-01
The Virtual Fields Method: Extracting Constitutive Mechanical Parameters from Full-field Deformation Measurements is the first book on the Virtual Fields Method (VFM), a technique to identify materials mechanical properties from full-field measurements. Firmly rooted with extensive theoretical description of the method, the book presents numerous examples of application to a wide range of materials (composites, metals, welds, biomaterials) and situations (static, vibration, high strain rate). The authors give a detailed training section with examples of progressive difficulty to lead the reader to program the VFM and include a set of commented Matlab programs as well as GUI Matlab-based software for more general situations. The Virtual Fields Method: Extracting Constitutive Mechanical Parameters from Full-field Deformation Measurements is an ideal book for researchers, engineers, and students interested in applying the VFM to new situations motivated by their research.
A new united atom force field for adsorption of alkenes in zeolites
Liu, B.; Smit, B.; Rey, F.; Valencia, S.; Calero, S.
2008-01-01
A new united atom force field was developed that accurately describes the adsorption properties of linear alkenes in zeolites. The force field was specifically designed for use in the inhomogeneous system and therefore a truncated and shifted potential was used. With the determined force field, we
On the Shape of Force-Free Field Lines in the Solar Corona
Prior, C.
2012-02-02
This paper studies the shape parameters of looped field lines in a linear force-free magnetic field. Loop structures with a sufficient amount of kinking are generally seen to form S or inverse S (Z) shapes in the corona (as viewed in projection). For a single field line, we can ask how much the field line is kinked (as measured by the writhe), and how much neighbouring flux twists about the line (as measured by the twist number). The magnetic helicity of a flux element surrounding the field line can be decomposed into these two quantities. We find that the twist helicity contribution dominates the writhe helicity contribution, for field lines of significant aspect ratio, even when their structure is highly kinked. These calculations shed light on some popular assumptions of the field. First, we show that the writhe of field lines of significant aspect ratio (the apex height divided by the footpoint width) can sometimes be of opposite sign to the helicity. Secondly, we demonstrate the possibility of field line structures which could be interpreted as Z-shaped, but which have a helicity value sign expected of an S-shaped structure. These results suggest that caution should be exercised in using two-dimensional images to draw conclusions on the helicity value of field lines and flux tubes. © 2012 Springer Science+Business Media B.V.
A Multiposture Locomotor Training Device with Force-Field Control
Jianfeng Sui
2014-11-01
Full Text Available This paper introduces a multiposture locomotor training device (MPLTD with a closed-loop control scheme based on joint angle feedback, which is able to overcome various difficulties resulting from mechanical vibration and the weight of trainer to achieve higher accuracy trajectory. By introducing the force-field control scheme used in the closed-loop control, the device can obtain the active-constrained mode including the passive one. The MPLTD is mainly composed of three systems: posture adjusting and weight support system, lower limb exoskeleton system, and control system, of which the lower limb exoskeleton system mainly includes the indifferent equilibrium mechanism with two degrees of freedom (DOF and the driving torque is calculated by the Lagrangian function. In addition, a series of experiments, the weight support and the trajectory accuracy experiment, demonstrate a good performance of mechanical structure and the closed-loop control.
New arrangements in force in the field of transport
Tom Wegelius
2006-01-01
Please take note of the following information concerning new arrangements in force in the field of transport: China: Regulations applying to wooden packaging materials as of 1st January 2006 As scheduled, China introduced standard ISPM No. 15 on 1st January 2006. This was officially confirmed in a letter from the Federal Minister for Consumer Protection, Food and Agriculture. Henceforth, China will apply the same conditions to the importation of wooden packaging materials as various other countries, including the United States, Mexico and Brazil. This means that items shipped to China in wooden packaging will no longer need to be accompanied by a certificate relating to the protection of plant species or other phytosanitary documents (such as heat treatment certificates). However, a guarantee that the wooden packaging complies with standard ISPM No. 15 will be required. Phase II of US regulations concerning wooden packaging material Phase II of regulations concerning the importation of wooden packaging ma...
A nonlinear eigenvalue problem for self-similar spherical force-free magnetic fields
Lerche, I. [Institut für Geowissenschaften, Naturwissenschaftliche Fakultät III, Martin-Luther Universität, D-06099 Halle (Germany); Low, B. C. [High Altitude Observatory, National Center for Atmospheric Research, Boulder, Colorado 80307 (United States)
2014-10-15
An axisymmetric force-free magnetic field B(r, θ) in spherical coordinates is defined by a function r sin θB{sub φ}=Q(A) relating its azimuthal component to its poloidal flux-function A. The power law r sin θB{sub φ}=aA|A|{sup 1/n}, n a positive constant, admits separable fields with A=(A{sub n}(θ))/(r{sup n}) , posing a nonlinear boundary-value problem for the constant parameter a as an eigenvalue and A{sub n}(θ) as its eigenfunction [B. C. Low and Y. Q Lou, Astrophys. J. 352, 343 (1990)]. A complete analysis is presented of the eigenvalue spectrum for a given n, providing a unified understanding of the eigenfunctions and the physical relationship between the field's degree of multi-polarity and rate of radial decay via the parameter n. These force-free fields, self-similar on spheres of constant r, have basic astrophysical applications. As explicit solutions they have, over the years, served as standard benchmarks for testing 3D numerical codes developed to compute general force-free fields in the solar corona. The study presented includes a set of illustrative multipolar field solutions to address the magnetohydrodynamics (MHD) issues underlying the observation that the solar corona has a statistical preference for negative and positive magnetic helicities in its northern and southern hemispheres, respectively; a hemispherical effect, unchanging as the Sun's global field reverses polarity in successive eleven-year cycles. Generalizing these force-free fields to the separable form B=(H(θ,φ))/(r{sup n+2}) promises field solutions of even richer topological varieties but allowing for φ-dependence greatly complicates the governing equations that have remained intractable. The axisymmetric results obtained are discussed in relation to this generalization and the Parker Magnetostatic Theorem. The axisymmetric solutions are mathematically related to a family of 3D time-dependent ideal MHD solutions for a polytropic fluid of index γ = 4
Determination of key parameters of vector multifractal vector fields
Schertzer, D. J. M.; Tchiguirinskaia, I.
2017-12-01
For too long time, multifractal analyses and simulations have been restricted to scalar-valued fields (Schertzer and Tchiguirinskaia, 2017a,b). For instance, the wind velocity multifractality has been mostly analysed in terms of scalar structure functions and with the scalar energy flux. This restriction has had the unfortunate consequences that multifractals were applicable to their full extent in geophysics, whereas it has inspired them. Indeed a key question in geophysics is the complexity of the interactions between various fields or they components. Nevertheless, sophisticated methods have been developed to determine the key parameters of scalar valued fields. In this communication, we first present the vector extensions of the universal multifractal analysis techniques to multifractals whose generator belong to a Levy-Clifford algebra (Schertzer and Tchiguirinskaia, 2015). We point out further extensions noting the increased complexity. For instance, the (scalar) index of multifractality becomes a matrice. Schertzer, D. and Tchiguirinskaia, I. (2015) `Multifractal vector fields and stochastic Clifford algebra', Chaos: An Interdisciplinary Journal of Nonlinear Science, 25(12), p. 123127. doi: 10.1063/1.4937364. Schertzer, D. and Tchiguirinskaia, I. (2017) `An Introduction to Multifractals and Scale Symmetry Groups', in Ghanbarian, B. and Hunt, A. (eds) Fractals: Concepts and Applications in Geosciences. CRC Press, p. (in press). Schertzer, D. and Tchiguirinskaia, I. (2017b) `Pandora Box of Multifractals: Barely Open ?', in Tsonis, A. A. (ed.) 30 Years of Nonlinear Dynamics in Geophysics. Berlin: Springer, p. (in press).
Novel concepts in near-field optics: from magnetic near-field to optical forces
Yang, Honghua
Driven by the progress in nanotechnology, imaging and spectroscopy tools with nanometer spatial resolution are needed for in situ material characterizations. Near-field optics provides a unique way to selectively excite and detect elementary electronic and vibrational interactions at the nanometer scale, through interactions of light with matter in the near-field region. This dissertation discusses the development and applications of near-field optical imaging techniques, including plasmonic material characterization, optical spectral nano-imaging and magnetic field detection using scattering-type scanning near-field optical microscopy (s-SNOM), and exploring new modalities of optical spectroscopy based on optical gradient force detection. Firstly, the optical dielectric functions of one of the most common plasmonic materials---silver is measured with ellipsometry, and analyzed with the Drude model over a broad spectral range from visible to mid-infrared. This work was motivated by the conflicting results of previous measurements, and the need for accurate values for a wide range of applications of silver in plasmonics, optical antennas, and metamaterials. This measurement provides a reference for dielectric functions of silver used in metamaterials, plasmonics, and nanophotonics. Secondly, I implemented an infrared s-SNOM instrument for spectroscopic nano-imaging at both room temperature and low temperature. As one of the first cryogenic s-SNOM instruments, the novel design concept and key specifications are discussed. Initial low-temperature and high-temperature performances of the instrument are examined by imaging of optical conductivity of vanadium oxides (VO2 and V2O 3) across their phase transitions. The spectroscopic imaging capability is demonstrated on chemical vibrational resonances of Poly(methyl methacrylate) (PMMA) and other samples. The third part of this dissertation explores imaging of optical magnetic fields. As a proof-of-principle, the magnetic
Effects of lorentz force on flow fields of free burning arc and wall stabilized non-transferred arc
Peng Yi; Huang Heji; Pan Wenxia
2013-01-01
The flow fields of two typical DC plasma arcs, namely the transferred free burning arc and the non-transferred arc were simulated by solving hydrodynamic equations and electromagnetic equations. The effects of the Lorentz force on the characteristics of the flow fields of these two typical DC plasma arcs were estimated. Results show that in the case of the free burning arc, the Lorentz force due to the current self-induced magnetic field has significant impact on the flow fields, as the self-induced magnetic compression is the main arc constraint mechanism. However, in the case of the non-transferred arc generated in a torch with long and narrow inter-electrode inserts and an abruptly expanded anode, the Lorentz force has limited impact on the flow fields of the plasma especially at the downstream of the inter-electrode inserts, compared with the strong wall constraints and relatively high aerodynamic force. This is because the ratio of the electromagnetic force to the aerodynamic force is only about 0.01 in this region. When the main consideration is outlet parameters of the wall stabilized non-transferred DC arc plasma generator, in order to improve the efficiency of the numerical simulation program, the Lorentz force could be neglected in the non-transferred arc in some cases. (authors)
Barbero-Immirzi parameter as a scalar field: K-inflation from loop quantum gravity?
Taveras, Victor; Yunes, Nicolas
2008-01-01
We consider a loop-quantum gravity inspired modification of general relativity, where the Holst action is generalized by making the Barbero-Immirzi (BI) parameter a scalar field, whose value could be dynamically determined. The modified theory leads to a nonzero torsion tensor that corrects the field equations through quadratic first derivatives of the BI field. Such a correction is equivalent to general relativity in the presence of a scalar field with nontrivial kinetic energy. This stress energy of this field is automatically covariantly conserved by its own dynamical equations of motion, thus satisfying the strong equivalence principle. Every general relativistic solution remains a solution to the modified theory for any constant value of the BI field. For arbitrary time-varying BI fields, a study of cosmological solutions reduces the scalar-field stress energy to that of a pressureless perfect fluid in a comoving reference frame, forcing the scale-factor dynamics to be equivalent to those of a stiff equation of state. Upon ultraviolet completion, this model could provide a natural mechanism for k inflation, where the role of the inflaton is played by the BI field and inflation is driven by its nontrivial kinetic energy instead of a potential.
Effects of Nordic walking and walking on spatiotemporal gait parameters and ground reaction force.
Park, Seung Kyu; Yang, Dae Jung; Kang, Yang Hun; Kim, Je Ho; Uhm, Yo Han; Lee, Yong Seon
2015-09-01
[Purpose] The purpose of this study was to investigate the effects of Nordic walking and walking on spatiotemporal gait parameters and ground reaction force. [Subjects] The subjects of this study were 30 young adult males, who were divided into a Nordic walking group of 15 subjects and a walking group of 15 subjects. [Methods] To analyze the spatiotemporal parameters and ground reaction force during walking in the two groups, the six-camera Vicon MX motion analysis system was used. The subjects were asked to walk 12 meters using the more comfortable walking method for them between Nordic walking and walking. After they walked 12 meters more than 10 times, their most natural walking patterns were chosen three times and analyzed. To determine the pole for Nordic walking, each subject's height was multiplied by 0.68. We then measured the spatiotemporal gait parameters and ground reaction force. [Results] Compared with the walking group, the Nordic walking group showed an increase in cadence, stride length, and step length, and a decrease in stride time, step time, and vertical ground reaction force. [Conclusion] The results of this study indicate that Nordic walking increases the stride and can be considered as helping patients with diseases affecting their gait. This demonstrates that Nordic walking is more effective in improving functional capabilities by promoting effective energy use and reducing the lower limb load, because the weight of the upper and lower limbs is dispersed during Nordic walking.
Khorasani, Abed; Heydari Beni, Nargess; Shalchyan, Vahid; Daliri, Mohammad Reza
2016-10-21
Local field potential (LFP) signals recorded by intracortical microelectrodes implanted in primary motor cortex can be used as a high informative input for decoding of motor functions. Recent studies show that different kinematic parameters such as position and velocity can be inferred from multiple LFP signals as precisely as spiking activities, however, continuous decoding of the force magnitude from the LFP signals in freely moving animals has remained an open problem. Here, we trained three rats to press a force sensor for getting a drop of water as a reward. A 16-channel micro-wire array was implanted in the primary motor cortex of each trained rat, and obtained LFP signals were used for decoding of the continuous values recorded by the force sensor. Average coefficient of correlation and the coefficient of determination between decoded and actual force signals were r = 0.66 and R 2 = 0.42, respectively. We found that LFP signal on gamma frequency bands (30-120 Hz) had the most contribution in the trained decoding model. This study suggests the feasibility of using low number of LFP channels for the continuous force decoding in freely moving animals resembling BMI systems in real life applications.
Tanasa, Radu; Linares, Jorge; Enachescu, Cristian; Varret, Francois; Stancu, Alexandru
2006-01-01
Spin transitions materials are characterized with an innovative experimental method, i.e. first-order reversal curve (FORC) diagram. The interpretation of the results is performed in the framework of two different Ising-like models: a mean-field approach and the exact solution done by the Monte Carlo entropic sampling (MCES) method
McCarty, Rachael; Nima Mahmoodi, S., E-mail: nmahmoodi@eng.ua.edu [Department of Mechanical Engineering, The University of Alabama, Box 870276, Tuscaloosa, Alabama 35487 (United States)
2014-02-21
The equations of motion for a piezoelectric microcantilever are derived for a nonlinear contact force. The analytical expressions for natural frequencies and mode shapes are obtained. Then, the method of multiple scales is used to analyze the analytical frequency response of the piezoelectric probe. The effects of nonlinear excitation force on the microcantilever beam's frequency and amplitude are analytically studied. The results show a frequency shift in the response resulting from the force nonlinearities. This frequency shift during contact mode is an important consideration in the modeling of AFM mechanics for generation of more accurate imaging. Also, a sensitivity analysis of the system parameters on the nonlinearity effect is performed. The results of a sensitivity analysis show that it is possible to choose parameters such that the frequency shift minimizes. Certain parameters such as tip radius, microcantilever beam dimensions, and modulus of elasticity have more influence on the nonlinearity of the system than other parameters. By changing only three parameters—tip radius, thickness, and modulus of elasticity of the microbeam—a more than 70% reduction in nonlinearity effect was achieved.
A Kirkwood-Buff derived force field for alkaline earth halide salts
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.
Miller, Mark S.; Lay, Wesley K.
2016-01-01
Recent molecular dynamics (MD) simulations of proteins have suggested that common force fields overestimate the strength of amino acid interactions in aqueous solution. In an attempt to determine the causes of these effects, we have measured the osmotic coefficients of a number of amino acids using the AMBER ff99SB-ILDN force field with two popular water models, and compared the results with available experimental data. With TIP4P-Ew water, interactions between aliphatic residues agree well with experiment, but interactions of the polar residues serine and threonine are found to be excessively attractive. For all tested amino acids, the osmotic coefficients are lower when the TIP3P water model is used. Additional simulations performed on charged amino acids indicate that the osmotic coefficients are strongly dependent on the parameters assigned to the salt ions, with a reparameterization of the sodium:carboxylate interaction reported by the Aksimentiev group significantly improving description of the osmotic coefficient for glutamate. For five neutral amino acids, we also demonstrate a decrease in solute-solute attractions using the recently reported TIP4P-D water model and using the KBFF force field. Finally, we show that for four two-residue peptides improved agreement with experiment can be achieved by re-deriving the partial charges for each peptide. PMID:27052117
Simplified TiO2 force fields for studies of its interaction with biomolecules
Luan, Binquan; Huynh, Tien; Zhou, Ruhong
2015-06-01
Engineered TiO2 nanoparticles have been routinely applied in nanotechnology, as well as in cosmetics and food industries. Despite active experimental studies intended to clarify TiO2's biological effects, including potential toxicity, the relation between experimentally inferred nanotoxicity and industry standards for safely applying nanoparticles remains somewhat ambiguous with justified concerns. Supplemental to experiments, molecular dynamics simulations have proven to be efficacious in investigating the molecular mechanism of a biological process occurring at nanoscale. In this article, to facilitate the nanotoxicity and nanomedicine research related to this important metal oxide, we provide a simplified force field, based on the original Matsui-Akaogi force field but compatible to the Lennard-Jones potentials normally used in modeling biomolecules, for simulating TiO2 nanoparticles interacting with biomolecules. The force field parameters were tested in simulating the bulk structure of TiO2, TiO2 nanoparticle-water interaction, as well as the adsorption of proteins on the TiO2 nanoparticle. We demonstrate that these simulation results are consistent with experimental data/observations. We expect that simulations will help to better understand the interaction between TiO2 and molecules.
Mercadante, Davide; Milles, Sigrid; Fuertes, Gustavo; Svergun, Dmitri I; Lemke, Edward A; Gräter, Frauke
2015-06-25
Understanding the function of intrinsically disordered proteins is intimately related to our capacity to correctly sample their conformational dynamics. So far, a gap between experimentally and computationally derived ensembles exists, as simulations show overcompacted conformers. Increasing evidence suggests that the solvent plays a crucial role in shaping the ensembles of intrinsically disordered proteins and has led to several attempts to modify water parameters and thereby favor protein-water over protein-protein interactions. This study tackles the problem from a different perspective, which is the use of the Kirkwood-Buff theory of solutions to reproduce the correct conformational ensemble of intrinsically disordered proteins (IDPs). A protein force field recently developed on such a basis was found to be highly effective in reproducing ensembles for a fragment from the FG-rich nucleoporin 153, with dimensions matching experimental values obtained from small-angle X-ray scattering and single molecule FRET experiments. Kirkwood-Buff theory presents a complementary and fundamentally different approach to the recently developed four-site TIP4P-D water model, both of which can rescue the overcollapse observed in IDPs with canonical protein force fields. As such, our study provides a new route for tackling the deficiencies of current protein force fields in describing protein solvation.
Crystal field parameters in UCl4: Experiment versus theory
Zolnierek, Z.; Gajek, Z.; Khan Malek, C.
1984-01-01
Crystal field effect on U 4+ ion with the 3 H 4 ground term in tetragonal ligand field of UCl 4 has been studied in detail. Crystal field parameters determined experimentally from optical spectroscopy and magnetic susceptibility are in good agreement with CEP sets derived from the modified point charge model and the ab initio method. Theoretical calculations lead to overestimating the A 4 4 4 > and lowering the A 2 0 2 > values in comparison to those found in the experiments. The discrepancies are, however, within an accuracy of calculations. A large reduction of expectation values of the magnetic moment operator for the eigenvectors of lowest CF levels (17.8%), determined from magnetic susceptibility, cannot be attributed to the overlap and covalency effects only. The detailed calculations have shown that the latter effects provide about 4.6% reduction of respective matrix elements, and the applied J-J mixing procedure increases this factor up to 6.5%. Since similar, as in UCl 4 , reduction factor (proportional15%) has already been observed in a number of different uranium compounds, it seems to be likely that this feature is involved in the intrinsic properties of the U 4+ ion. We endeavor to explain this effect in terms of configuration interaction mechanisms. (orig.)
Crystal field parameters in UCI 4: Experiment versus theory
Zolnierek, Z.; Gajek, Z.; Malek, Ch. Khan
1984-08-01
Crystal field effect on U 4+ ion with the 3H 4 ground term in tetragonal ligand field of UCl 4 has been studied in detail. Crystal field parameters determined experimentally from optical spectroscopy and magnetic susceptibility are in good agreement with CFP sets derived from the modified point charge model and the ab initio method. Theoretical calculations lead to overestimating the A44 and lowering the A02 values in comparison to those found in the experiments. The discrepancies are, however, within an accuracy of calculations. A large reduction of expectation values of the magnetic moment operator for the eigenvectors of lowest CF levels (17.8%), determined from magnetic susceptibility, cannot be attributed to the overlap and covalency effects only. The detailed calculations have shown that the latter effects provide about 4.6% reduction of respective matrix elements, and the applied J-J mixing procedure increases this factor up to 6.5%. Since similar, as in UCl 4, reduction factor(≈15%) has already been observed in a number of different uranium compounds, it seems likely that this feature is involved in the intrinsic properties of the U 4+ ion. We endeavor to explain this effect in terms of configuration interaction mechanisms.
Influence of electromagnetic field parameters on the morphology of graphite in grey cast iron
J. Szajnar
2009-01-01
Full Text Available One way to improve the unification of the casting structure may be the application of forced convection of liquid metal during thecrystallization in the form or continuous casting mould. This paper presents the results describing the influence of selected parameters of rotating electromagnetic field enforcing the movement of liquid metal in the form on the morphology of graphite in grey cast iron. The results were fragmented graphite flakes in conditions of regulating the rate of cooling in the range of temperature TZAL
Study of vapour phase dynamics with nitrogen boiling in the field of centrifugal forces
Levchenko, N M; Kolod' ko, I M
1987-07-01
The vapour phase dynamics during film boiling of liquid nitrogen on horizontal wire in the field of centrifugal forces has been studied experimentally in a wide range of overloads(1 less than or equal to eta less than or equal to 375) and heat fluxes (q/sub kp2/ less than or equal to q less than or equal to 4q/sub kpi/). The available data confirmed and the theoretical relationships suggested make it possible to calculate the hydrodynamic film boiling parameters (wave length, bubble departure diameter and frequency) for other liquids.
Liu, Hui; Li, Yingzi; Zhang, Yingxu; Chen, Yifu; Song, Zihang; Wang, Zhenyu; Zhang, Suoxin; Qian, Jianqiang
2018-01-01
Proportional-integral-derivative (PID) parameters play a vital role in the imaging process of an atomic force microscope (AFM). Traditional parameter tuning methods require a lot of manpower and it is difficult to set PID parameters in unattended working environments. In this manuscript, an intelligent tuning method of PID parameters based on iterative learning control is proposed to self-adjust PID parameters of the AFM according to the sample topography. This method gets enough information about the output signals of PID controller and tracking error, which will be used to calculate the proper PID parameters, by repeated line scanning until convergence before normal scanning to learn the topography. Subsequently, the appropriate PID parameters are obtained by fitting method and then applied to the normal scanning process. The feasibility of the method is demonstrated by the convergence analysis. Simulations and experimental results indicate that the proposed method can intelligently tune PID parameters of the AFM for imaging different topographies and thus achieve good tracking performance. Copyright © 2017 Elsevier Ltd. All rights reserved.
Marston, Philip L; Zhang, Likun
2017-05-01
When investigating the radiation forces on spheres in complicated wave-fields, the interpretation of analytical results can be simplified by retaining the s-function notation and associated phase shifts imported into acoustics from quantum scattering theory. For situations in which dissipation is negligible, as taken to be the case in the present investigation, there is an additional simplification in that partial-wave phase shifts become real numbers that vanish when the partial-wave index becomes large and when the wave-number-sphere-radius product vanishes. By restricting attention to monopole and dipole phase shifts, transitions in the axial radiation force for axisymmetric wave-fields are found to be related to wave-field parameters for traveling and standing Bessel wave-fields by considering the ratio of the phase shifts. For traveling waves, the special force conditions concern negative forces while for standing waves, the special force conditions concern vanishing radiation forces. An intermediate step involves considering the functional dependence on phase shifts. An appendix gives an approximation for zero-force plane standing wave conditions. Connections with early investigations of acoustic levitation are mentioned and some complications associated with viscosity are briefly noted.
Transition to a Source with Modified Physical Parameters by Energy Supply or Using an External Force
Kucherov, A. N.
2017-11-01
A study has been made of the possibility for the physical parameters of a source/sink, i.e., for the enthalpy, temperature, total pressure, maximum velocity, and minimum dimension, at a constant radial Mach number to be changed by energy or force action on the gas in a bounded zone. It has been shown that the parameters can be controlled at a subsonic, supersonic, and transonic (sonic in the limit) radial Mach number. In the updated source/sink, all versions of a vortex-source combination can be implemented: into a vacuum, out of a vacuum, into a submerged space, and out of a submerged space, partially or fully.
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).
Indecomposability parameters in chiral logarithmic conformal field theory
Vasseur, Romain; Jacobsen, Jesper Lykke; Saleur, Hubert
2011-01-01
Work of the last few years has shown that the key algebraic features of Logarithmic Conformal Field Theories (LCFTs) are already present in some finite lattice systems (such as the XXZ spin-1/2 chain) before the continuum limit is taken. This has provided a very convenient way to analyze the structure of indecomposable Virasoro modules and to obtain fusion rules for a variety of models such as (boundary) percolation etc. LCFTs allow for additional quantum numbers describing the fine structure of the indecomposable modules, and generalizing the 'b-number' introduced initially by Gurarie for the c=0 case. The determination of these indecomposability parameters (or logarithmic couplings) has given rise to a lot of algebraic work, but their physical meaning has remained somewhat elusive. In a recent paper, a way to measure b for boundary percolation and polymers was proposed. We generalize this work here by devising a general strategy to compute matrix elements of Virasoro generators from the numerical analysis of lattice models and their continuum limit. The method is applied to XXZ spin-1/2 and spin-1 chains with open (free) boundary conditions. They are related to gl(n+m|m) and osp(n+2m|2m)-invariant superspin chains and to non-linear sigma models with supercoset target spaces. These models can also be formulated in terms of dense and dilute loop gas. We check the method in many cases where the results were already known analytically. Furthermore, we also confront our findings with a construction generalizing Gurarie's, where logarithms emerge naturally in operator product expansions to compensate for apparently divergent terms. This argument actually allows us to compute indecomposability parameters in any logarithmic theory. A central result of our study is the construction of a Kac table for the indecomposability parameters of the logarithmic minimal models LM(1,p) and LM(p,p+1).
Ground reaction forces and bone parameters in females with tibial stress fracture.
Bennell, Kim; Crossley, Kay; Jayarajan, Jyotsna; Walton, Elizabeth; Warden, Stuart; Kiss, Z Stephen; Wrigley, Tim
2004-03-01
Tibial stress fracture is a common overuse running injury that results from the interplay of repetitive mechanical loading and bone strength. This research project aimed to determine whether female runners with a history of tibial stress fracture (TSF) differ in ground reaction force (GRF) parameters during running, regional bone density, and tibial bone geometry from those who have never sustained a stress fracture (NSF). Thirty-six female running athletes (13 TSF; 23 NSF) ranging in age from 18 to 44 yr were recruited for this cross-sectional study. The groups were well matched for demographic, training, and menstrual parameters. A force platform measured selected GRF parameters (peak and time to peak for vertical impact and active forces, and horizontal braking and propulsive forces) during overground running at 4.0 m.s.(-1). Lumbar spine, proximal femur, and distal tibial bone mineral density were assessed by dual energy x-ray absorptiometry. Tibial bone geometry (cross-sectional dimensions and areas, and second moments of area) was calculated from a computerized tomography scan at the junction of the middle and distal thirds. There were no significant differences between the groups for any of the GRF, bone density, or tibial bone geometric parameters (P > 0.05). Both TSF and NSF subjects had bone density levels that were average or above average compared with a young adult reference range. Factor analysis followed by discriminant function analysis did not find any combinations of variables that differentiated between TSF and NSF groups. These findings do not support a role for GRF, bone density, or tibial bone geometry in the development of tibial stress fractures, suggesting that other risk factors were more important in this cohort of female runners.
International Acquisitons in Multinacionals: Under a Force Field
Américo da Costa Ramos Filho
2010-12-01
Full Text Available The purpose of this essay is to debate the performance of multinational companies concerning the management alternatives of their foreign unities, especially the ones derived from acquisitions, with consequences on the interaction between the headquarters and its subsidiaries or colligates and the managerial learning and knowledge associated to this process. First the problematic of internationalized companies by foreign direct investments – FDI’s, mainly by acquisitions and strategic alliances, is discussed. The intensity of the assimilation and interchange of values and practices within organizations in interacting process is stressed, including a set of typologies derived from the existing related literature. After this, a more specific approach about intra and interorganization aspects of the multinationals is performed, related to strategies, competences and roles of headquarters and subsidiaries, as well as their impact on the knowledge flux and its derived learning modes, evolving a established typologies set. The next step is to discuss two visions about the opposition between the universal and the particular in international management, with global and contextual aspects: a convergence-divergence opposition, like a force field, impacting on the knowledge transfer. Finally, some concluding comments are made, emphasizing, for the purpose of contribution, another type of multinationals typology relating the convergence-divergence duality to the organizational and national levels, as well the positioning of the companies in the resulted matrix.
Quantum mechanical force fields for condensed phase molecular simulations
Giese, Timothy J.; York, Darrin M.
2017-09-01
Molecular simulations are powerful tools for providing atomic-level details into complex chemical and physical processes that occur in the condensed phase. For strongly interacting systems where quantum many-body effects are known to play an important role, density-functional methods are often used to provide the model with the potential energy used to drive dynamics. These methods, however, suffer from two major drawbacks. First, they are often too computationally intensive to practically apply to large systems over long time scales, limiting their scope of application. Second, there remain challenges for these models to obtain the necessary level of accuracy for weak non-bonded interactions to obtain quantitative accuracy for a wide range of condensed phase properties. Quantum mechanical force fields (QMFFs) provide a potential solution to both of these limitations. In this review, we address recent advances in the development of QMFFs for condensed phase simulations. In particular, we examine the development of QMFF models using both approximate and ab initio density-functional models, the treatment of short-ranged non-bonded and long-ranged electrostatic interactions, and stability issues in molecular dynamics calculations. Example calculations are provided for crystalline systems, liquid water, and ionic liquids. We conclude with a perspective for emerging challenges and future research directions.
Optimization of exposure parameters in full field digital mammography
Williams, Mark B.; Raghunathan, Priya; More, Mitali J.; Seibert, J. Anthony; Kwan, Alexander; Lo, Joseph Y.; Samei, Ehsan; Ranger, Nicole T.; Fajardo, Laurie L.; McGruder, Allen; McGruder, Sandra M.; Maidment, Andrew D. A.; Yaffe, Martin J.; Bloomquist, Aili; Mawdsley, Gordon E.
2008-01-01
Optimization of exposure parameters (target, filter, and kVp) in digital mammography necessitates maximization of the image signal-to-noise ratio (SNR), while simultaneously minimizing patient dose. The goal of this study is to compare, for each of the major commercially available full field digital mammography (FFDM) systems, the impact of the selection of technique factors on image SNR and radiation dose for a range of breast thickness and tissue types. This phantom study is an update of a previous investigation and includes measurements on recent versions of two of the FFDM systems discussed in that article, as well as on three FFDM systems not available at that time. The five commercial FFDM systems tested, the Senographe 2000D from GE Healthcare, the Mammomat Novation DR from Siemens, the Selenia from Hologic, the Fischer Senoscan, and Fuji's 5000MA used with a Lorad M-IV mammography unit, are located at five different university test sites. Performance was assessed using all available x-ray target and filter combinations and nine different phantom types (three compressed thicknesses and three tissue composition types). Each phantom type was also imaged using the automatic exposure control (AEC) of each system to identify the exposure parameters used under automated image acquisition. The figure of merit (FOM) used to compare technique factors is the ratio of the square of the image SNR to the mean glandular dose. The results show that, for a given target/filter combination, in general FOM is a slowly changing function of kVp, with stronger dependence on the choice of target/filter combination. In all cases the FOM was a decreasing function of kVp at the top of the available range of kVp settings, indicating that higher tube voltages would produce no further performance improvement. For a given phantom type, the exposure parameter set resulting in the highest FOM value was system specific, depending on both the set of available target/filter combinations, and
E. S. Belenkaya
2016-07-01
Full Text Available The paraboloid model of Saturn's magnetosphere describes the magnetic field as being due to the sum of contributions from the internal field of the planet, the ring current, and the tail current, all contained by surface currents inside a magnetopause boundary which is taken to be a paraboloid of revolution about the planet-Sun line. The parameters of the model have previously been determined by comparison with data from a few passes through Saturn's magnetosphere in compressed and expanded states, depending on the prevailing dynamic pressure of the solar wind. Here we significantly expand such comparisons through examination of Cassini magnetic field data from 18 near-equatorial passes that span wide ranges of local time, focusing on modelling the co-latitudinal field component that defines the magnetic flux passing through the equatorial plane. For 12 of these passes, spanning pre-dawn, via noon, to post-midnight, the spacecraft crossed the magnetopause during the pass, thus allowing an estimate of the concurrent subsolar radial distance of the magnetopause R1 to be made, considered to be the primary parameter defining the scale size of the system. The best-fit model parameters from these passes are then employed to determine how the parameters vary with R1, using least-squares linear fits, thus providing predictive model parameters for any value of R1 within the range. We show that the fits obtained using the linear approximation parameters are of the same order as those for the individually selected parameters. We also show that the magnetic flux mapping to the tail lobes in these models is generally in good accord with observations of the location of the open-closed field line boundary in Saturn's ionosphere, and the related position of the auroral oval. We then investigate the field data on six passes through the nightside magnetosphere, for which the spacecraft did not cross the magnetopause, such that in this case we compare the
Improvement of a force field to model the edges of clay particles
Pouvreau, Maxime
2016-01-01
The CLAYFF force field is widely used to model the interfaces of clay minerals - and related layered materials - with an aqueous phase. In the simulations, clay particles are typically represented by semi-infinite layers, i.e. only surfaces parallel to the layer plane (basal surfaces) are considered. This simplification is acceptable to a certain extent, but clay layers are really nano sized and terminated by lateral surfaces or edges. These surfaces can not only adsorb solvated species but are also subject to proton transfers, and all physico-chemical processes related to the aqueous phase acidity predominantly occur at the edges. By adding to the CLAYFF force field a Metal-O-H angle bending term whose parameters are correctly adjusted, the simulations of edge interfaces become possible.The parameters of Al-O-H and Mg-O-H terms were obtained from DFT calculations on bulk, basal surface and edge structural models of gibbsite Al(OH) 3 and brucite Mg(OH) 2 , whose layers can be considered as the backbones of clay minerals and related materials. In addition, the Si-O-H term was parametrized from an edge model of kaolinite Al 2 Si 2 O 5 (OH) 4 . Molecular dynamics simulations based on DFT and on CLAYFF with and without Metal-O-H term were performed. The modified force field clearly improves the description of hydroxylated surfaces: the orientation and the vibrational dynamics of the hydroxyl groups, the hydrogen bonding, and the coordination of metal atoms belonging to the edge are all closer to reality [fr
Streamwise-body-force-model for rapid simulation combining internal and external flow fields
Cui Rong
2016-10-01
Full Text Available A streamwise-body-force-model (SBFM is developed and applied in the overall flow simulation for the distributed propulsion system, combining internal and external flow fields. In view of axial stage effects, fan or compressor effects could be simplified as body forces along the streamline. These body forces which are functions of local parameters could be added as source terms in Navier-Stokes equations to replace solid boundary conditions of blades and hubs. The validation of SBFM with uniform inlet and distortion inlet of compressors shows that pressure performance characteristics agree well with experimental data. A three-dimensional simulation of the integration configuration, via a blended wing body aircraft with a distributed propulsion system using the SBFM, has been completed. Lift coefficient and drag coefficient agree well with wind tunnel test results. Results show that to reach the goal of rapid integrated simulation combining internal and external flow fields, the computational fluid dynamics method based on SBFM is reasonable.
On justification of efficient Energy-Force parameters of Hydraulic-excavator main mechanisms
Komissarov, Anatoliy; Lagunova, Yuliya; Shestakov, Viktor; Lukashuk, Olga
2018-03-01
The article formulates requirements for energy-efficient designs of the operational equipment of a hydraulic excavator (its boom, stick and bucket) and defines, for a mechanism of that equipment, a new term “performance characteristic”. The drives of main rotation mechanisms of the equipment are realized by hydraulic actuators (hydraulic cylinders) and transmission (leverage) mechanisms, with the actuators (the cylinders themselves, their pistons and piston rods) also acting as links of the leverage. Those drives are characterized by the complexity of translating mechanical-energy parameters of the actuators into energy parameters of the driven links (a boom, a stick and a bucket). Relations between those parameters depend as much on the types of mechanical characteristics of the hydraulic actuators as on the types of structural schematics of the transmission mechanisms. To assess how energy-force parameters of the driven links change when a typical operation is performed, it was proposed to calculate performance characteristics of the main mechanisms as represented by a set of values of transfer functions, i.e. by functional dependences between driven links and driving links (actuators). Another term “ideal performance characteristic” of a mechanism was introduced. Based on operation-emulating models for the main mechanisms of hydraulic excavators, analytical expressions were derived to calculate kinematic and force transfer functions of the main mechanisms.
Refined OPLS All-Atom Force Field for Saturated Phosphatidylcholine Bilayers at Full Hydration
Maciejewski, A.; Pasenkiewicz-Gierula, M.; Cramariuc, O.
2014-01-01
validation, and it is also one of the highly important and abundant lipid types, e.g., in lung surfactant. Overall, PCs have not been previously parametrized in the OPLS-AA force field; thus, there is a need to derive its bonding and nonbonding parameters for both the polar and nonpolar parts of the molecule....... In the present study, we determined the parameters for torsion angles in the phosphatidylcholine and glycerol moieties and in the acyl chains, as well the partial atomic charges. In these calculations, we used three methods: (1) Hartree-Fock (HF), (2) second order Moller-Plesset perturbation theory (MP2), and (3...... one was found to be able to satisfactorily reproduce experimental data for the lipid bilayer. The successful DPPC model was obtained from MP2 calculations in an implicit polar environment (PCM)....
Improving estimation of kinetic parameters in dynamic force spectroscopy using cluster analysis
Yen, Chi-Fu; Sivasankar, Sanjeevi
2018-03-01
Dynamic Force Spectroscopy (DFS) is a widely used technique to characterize the dissociation kinetics and interaction energy landscape of receptor-ligand complexes with single-molecule resolution. In an Atomic Force Microscope (AFM)-based DFS experiment, receptor-ligand complexes, sandwiched between an AFM tip and substrate, are ruptured at different stress rates by varying the speed at which the AFM-tip and substrate are pulled away from each other. The rupture events are grouped according to their pulling speeds, and the mean force and loading rate of each group are calculated. These data are subsequently fit to established models, and energy landscape parameters such as the intrinsic off-rate (koff) and the width of the potential energy barrier (xβ) are extracted. However, due to large uncertainties in determining mean forces and loading rates of the groups, errors in the estimated koff and xβ can be substantial. Here, we demonstrate that the accuracy of fitted parameters in a DFS experiment can be dramatically improved by sorting rupture events into groups using cluster analysis instead of sorting them according to their pulling speeds. We test different clustering algorithms including Gaussian mixture, logistic regression, and K-means clustering, under conditions that closely mimic DFS experiments. Using Monte Carlo simulations, we benchmark the performance of these clustering algorithms over a wide range of koff and xβ, under different levels of thermal noise, and as a function of both the number of unbinding events and the number of pulling speeds. Our results demonstrate that cluster analysis, particularly K-means clustering, is very effective in improving the accuracy of parameter estimation, particularly when the number of unbinding events are limited and not well separated into distinct groups. Cluster analysis is easy to implement, and our performance benchmarks serve as a guide in choosing an appropriate method for DFS data analysis.
Simulation-based Extraction of Key Material Parameters from Atomic Force Microscopy
Alsafi, Huseen; Peninngton, Gray
Models for the atomic force microscopy (AFM) tip and sample interaction contain numerous material parameters that are often poorly known. This is especially true when dealing with novel material systems or when imaging samples that are exposed to complicated interactions with the local environment. In this work we use Monte Carlo methods to extract sample material parameters from the experimental AFM analysis of a test sample. The parameterized theoretical model that we use is based on the Virtual Environment for Dynamic AFM (VEDA) [1]. The extracted material parameters are then compared with the accepted values for our test sample. Using this procedure, we suggest a method that can be used to successfully determine unknown material properties in novel and complicated material systems. We acknowledge Fisher Endowment Grant support from the Jess and Mildred Fisher College of Science and Mathematics,Towson University.
The influence of catch trials on the consolidation of motor memory in force field adaptation tasks
Anne eFocke
2013-07-01
Full Text Available In computational neuroscience it is generally accepted that human motor memory contains neural representations of the physics of the musculoskeletal system and the objects in the environment. These representations are called internal models. Force field studies, in which subjects have to adapt to dynamic perturbations induced by a robotic manipulandum, are an established tool to analyze the characteristics of such internal models. The aim of the current study was to investigate whether catch trials during force field learning could influence the consolidation of motor memory in more complex tasks. Thereby, the force field was more than double the force field of previous studies (35 Ns/m. Moreover, the arm of the subjects was not supported. A total of forty-six subjects participated in this study and performed center-out movements at a robotic manipulandum in two different force fields. Two control groups learned force field A on day 1 and were retested in the same force field on day 3 (AA. Two test groups additionally learned an interfering force field B (=-A on day 2 (ABA. The difference between the two test and control groups, respectively, was the absence (0% or presence (19% of catch trials, in which the force field was turned off suddenly. The results showed consolidation of force field A on day 3 for both control groups. Test groups showed no consolidation of force field A (19% catch trials and even poorer performance on day 3 (0% catch trials. In conclusion, it can be stated that catch trials seem to have a positive effect on the performance on day 3 but do not trigger a consolidation process as shown in previous studies that used a lower force field viscosity with supported arm. These findings indicate that the results of previous studies in which less complex tasks were analyzed, cannot be fully transferred to more complex tasks. Moreover, the effects of catch trials in these situations are insufficiently understood and further research
DeWitt, John; Schaffner, Grant; Laughlin, Mitzi; Loehr, James; Hagan, R. Donald
2004-01-01
Long-term exposure to microgravity induces detrimefits to the musculcskdetal system (Schneider et al., 1995; LeBlanc et al., 2000). Treadmill exercise is used onboard the International Space Station as an exercise countermeasure to musculoskeletal deconditioning due to spaceflight. During locomotive exercise in weightlessness (0G), crewmembers wear a harness attached to an external loading mechanism (EL). The EL pulls the crewmember toward the treadmill, and provides resistive load during the impact and propulsive phases of gait. The resulting forces may be important in stimulating bone maintenance (Turner, 1998). The EL can be applied via a bungee and carabineer clip configuration attached to the harness and can be manipulated to create varying amounts of load levels during exercise. Ground-based research performed using a vertically mounted treadmill found that peak ground reaction forces (GRF) during running at an EL of less than one body weight (BW) are less than those that occur during running in normal gravity (1G) (Davis et al., 1996). However, it is not known how the GRF are affected by the EL in a true OG environment. Locomotion while suspended may result in biomechanics that differ from free running. The purpose of this investigation was to determine how EL affects peak impact force, peak propulsive force, loading rate, and impulse of the GRF during running in 0G. It was hypothesized that increasing EL would result in increases in each GRF parameter.
Effect of forced swim stress on wistar albino rats in various behavioral parameters
Ambareesha Kondam, Nilesh N Kate, Gaja Lakshmi, Suresh M, Chandrashekar M.
2012-09-01
Full Text Available Introduction: Stress is an important factor of depression that causes the changes in various body systems. The forced swim test is a commonly used stressor test where rats are forced to swim in specially constructed tanks for a particular period where there is behavioral activation characterized by vigorous swimming and diving to search for alternate routes of escape. Animal health including human has been shown to be affected by the stressful events of life inducing situation which alters cognition, learning memory and emotional responses, causing mental disorders like depression and anxiety and stress in rats. Methods: The experiment was carried out with 12 healthy albino Wistar female rats weighing about 150-180gms. The animals were randomly divided into two groups of six animals each. Group – I (control, Group – II (Stressed Group. Group –II rats are placed in plastic tanks for 45minutes for15 days. Temperature of water was maintained at 20˚C. During stress phase, the animals will be trained for forced swim test, behavioral changes observed by open field apparatus for emotions, and eight arm maze for memory & leaning, elevated plus maze for anxiety. Results: Forced swim stress causes to a significant change (p<0.05 on cognitive functions: motivation, learning and memory. Forced swim stress is the factor damaging the hippocampus causes repeated immobilization and produce atrophy of dendrites of pyramidal neurons and neuroendocrinological disturbances, controlled by the hypothalamo-pituitary-adrenal axis (HPA. Repeated stress in the form of forced swimming activates the free radical processes leading to an increase in lipid peroxidation in many tissues. Conclusion: This study reveals the effect of repeated forced swim stress causes wide range of adaptive changes in the central nervous system including the elevation of serotonin (5-HT metabolism and an increased susceptibility to affective disorders. The earlier findings have reported
Vigue, Y.; Lichten, S. M.; Muellerschoen, R. J.; Blewitt, G.; Heflin, M. B.
1993-01-01
Data collected from a worldwide 1992 experiment were processed at JPL to determine precise orbits for the satellites of the Global Positioning System (GPS). A filtering technique was tested to improve modeling of solar-radiation pressure force parameters for GPS satellites. The new approach improves orbit quality for eclipsing satellites by a factor of two, with typical results in the 25- to 50-cm range. The resultant GPS-based estimates for geocentric coordinates of the tracking sites, which include the three DSN sites, are accurate to 2 to 8 cm, roughly equivalent to 3 to 10 nrad of angular measure.
Bhargava P
2007-01-01
Full Text Available The principal objectives of arthroplasty are relief of pain and enhancement of range of motion. Currently, postoperative pain and functional capacity are assessed largely on the basis of subjective evaluation scores. Because of the lack of control inherent in this method it is often difficult to interpret data presented by different observers in the critical evaluation of surgical method, new components and modes of rehabilitation. Gait analysis is a rapid, simple and reliable method to assess functional outcome. This study was undertaken in an effort to evaluate the gait characteristics of patients who underwent arthroplasty, using an Ultraflex gait analyzer. Materials and Methods: The study was based on the assessment of gait and weight-bearing pattern of both hips in patients who underwent total hip replacement and its comparison with an age and sex-matched control group. Twenty subjects of total arthroplasty group having unilateral involvement, operated by posterior approach at our institution with a minimum six-month postoperative period were selected. Control group was age and sex-matched, randomly selected from the general population. Gait analysis was done using Ultraflex gait analyzer. Gait parameters and vertical ground reaction forces assessment was done by measuring the gait cycle properties, step time parameters and VGRF variables. Data of affected limb was compared with unaffected limb as well as control group to assess the weight-bearing pattern. Statistical analysis was done by′t′ test. Results: Frequency is reduced and gait cycle duration increased in total arthroplasty group as compared with control. Step time parameters including Step time, Stance time and Single support time are significantly reduced ( P value < .05 while Double support time and Single swing time are significantly increased ( P value < .05 in the THR group. Forces over each sensor are increased more on the unaffected limb of the THR group as compared to
TET Offensive II Field Force Vietnam After Action Report 31 January - 18 February 1968
1968-03-01
and the 5th VC Division. V During this same period of time there were no majur shifts in ARVN forces . However III Corps shifted three...8217-".•: ’ ’SSIFJED U.S. ARMY. VIETNAM. II FIELD FORCE . TET OFFENSIVE II FIELD FORCE VIETNAM AFTER ACTION REPORT, 31 JANUARY-18 FEB- RUARY 1968...H FIELD FORCE VIETNAM AFTER ACTION REPORT 31 January-18 February 1968 RECORD K0- ! FlSjl fi-.-A-,>-•: it tT*\\ : *si h s» -wP Mr-, £< St
Vibrations of a molecule in an external force field.
Okabayashi, Norio; Peronio, Angelo; Paulsson, Magnus; Arai, Toyoko; Giessibl, Franz J
2018-05-01
The oscillation frequencies of a molecule on a surface are determined by the mass distribution in the molecule and the restoring forces that occur when the molecule bends. The restoring force originates from the atomic-scale interaction within the molecule and with the surface, which plays an essential role in the dynamics and reactivity of the molecule. In 1998, a combination of scanning tunneling microscopy with inelastic tunneling spectroscopy revealed the vibrational frequencies of single molecules adsorbed on a surface. However, the probe tip itself exerts forces on the molecule, changing its oscillation frequencies. Here, we combine atomic force microscopy with inelastic tunneling spectroscopy and measure the influence of the forces exerted by the tip on the lateral vibrational modes of a carbon monoxide molecule on a copper surface. Comparing the experimental data to a mechanical model of the vibrating molecule shows that the bonds within the molecule and with the surface are weakened by the proximity of the tip. This combination of techniques can be applied to analyze complex molecular vibrations and the mechanics of forming and loosening chemical bonds, as well as to study the mechanics of bond breaking in chemical reactions and atomic manipulation.
Fernando L. Dri; Xiawa Wu; Robert J. Moon; Ashlie Martini; Pablo D. Zavattieri
2015-01-01
Molecular dynamics simulation is commonly used to study the properties of nanocellulose-based materials at the atomic scale. It is well known that the accuracy of these simulations strongly depends on the force field that describes energetic interactions. However, since there is no force field developed specifically for cellulose, researchers utilize models...
Artificial force fields for multi-agent simulations of maritime traffic and risk estimation
Xiao, F.; Ligteringen, H.; Van Gulijk, C.; Ale, B.J.M.
2012-01-01
A probabilistic risk model is designed to estimate probabilities of collisions for shipping accidents in busy waterways. We propose a method based on multi-agent simulation that uses an artificial force field to model ship maneuvers. The artificial force field is calibrated by AIS data (Automatic
Calculation of the radiation force on a cylinder in a standing wave acoustic field
Haydock, David [Unilever R and D Colworth, Sharnbrook, Bedford MK44 1LQ (United Kingdom); Department of Physics, Theoretical Physics, University of Oxford, 1 Keble Road, Oxford OX1 3NP (United Kingdom)
2005-04-15
We present a new calculation of the radiation force on a cylinder in a standing wave acoustic field. We use the formula to calculate the force on a cylinder which is free to move in the field and one which is fixed in space.
Calculation of the radiation force on a cylinder in a standing wave acoustic field
Haydock, David
2005-01-01
We present a new calculation of the radiation force on a cylinder in a standing wave acoustic field. We use the formula to calculate the force on a cylinder which is free to move in the field and one which is fixed in space
Biochemical Parameters and Histopathological Findings in the Forced Molt Laying Hens
N Mert
Full Text Available ABSTRACT The aim of this study was to evaluate the effects of forced molting using biochemical parameters and histopathological findings in laying hens. 36 Hyline W36 strain laying hens, 90 weeks old were chosen for this research. Eight of these chickens were randomly selected and placed in a cage as the control group before the molting program began. All the others 28 chickens were used for the forced molting program. Eight laying hens were slaughtered at the end of the molting program named as molting group. The remaining 20 hens were fed for 37 days, weighted and slaughtered when they reached the maximum egg production (80% as postmolting group. Then, blood was analyzed for malondialdehyde, glutathione, catalase, glucose, calcium, phosphorus, albumin, globulin, total protein, triiodothyronine, thyroxine and Vitamin C. The malondialdehyde and glutathione levels of the thyroid and liver tissues were also analyzed along with an examination of the histopathological changes of the liver, ovarium and thyroid glands; and live body, liver, ovarium, thyroid weights and thyroid lengths. In conclusion, it was found that forced molting produces stress and notable side effects in hens, like the oxidant and antioxidant status of the organs, tissue weights and sizes, hormon profiles, blood biochemical and histopathological parameter changes. The activities of thyroid malondialdehyde (p<0.05, liver glutathione (p<0.01, plasma catalase (p<0.001 were significantly decreased in molting group compared to control values, while liver malondialdehyde levels were significantly increased (p<0.001 and thyroid glutathione levels had nonsignificant effect. These levels in molting hens were the first study for veterinary science.
Energy of Force-Free Magnetic Fields in Relation to Coronal Mass Ejections; TOPICAL
G.S. Choe; C.Z. Cheng
2002-01-01
In typical observations of coronal mass ejections (CMEs), a magnetic structure of a helmet-shaped closed configuration bulges out and eventually opens up. However, a spontaneous transition between these field configurations has been regarded to be energetically impossible in force-free fields according to the Aly-Sturrock theorem. The theorem states that the maximum energy state of force-free fields with a given boundary normal field distribution is the open field. The theorem implicitly assumes the existence of the maximum energy state, which may not be taken for granted. In this study, we have constructed force-free fields containing tangential discontinuities in multiple flux systems. These force-free fields can be generated from a potential field by footpoint motions that do not conserve the boundary normal field distribution. Some of these force-free fields are found to have more magnetic energy than the corresponding open fields. The constructed force-free configurations are compared with observational features of CME-bearing active regions. Possible mechanisms of CMEs are also discussed
Energy of Force-Free Magnetic Fields in Relation to Coronal Mass Ejections
Choe, G.S.; Cheng, C.Z.
2002-01-01
In typical observations of coronal mass ejections (CMEs), a magnetic structure of a helmet-shaped closed configuration bulges out and eventually opens up. However, a spontaneous transition between these field configurations has been regarded to be energetically impossible in force-free fields according to the Aly-Sturrock theorem. The theorem states that the maximum energy state of force-free fields with a given boundary normal field distribution is the open field. The theorem implicitly assumes the existence of the maximum energy state, which may not be taken for granted. In this study, we have constructed force-free fields containing tangential discontinuities in multiple flux systems. These force-free fields can be generated from a potential field by footpoint motions that do not conserve the boundary normal field distribution. Some of these force-free fields are found to have more magnetic energy than the corresponding open fields. The constructed force-free configurations are compared with observational features of CME-bearing active regions. Possible mechanisms of CMEs are also discussed
Low, B.C.; Nakagawa, Y.
1975-01-01
A mathematical model is developed to consider the evolution of force-free magnetic fields in relation to the displacements of their foot-points. For a magnetic field depending on only two Cartesian coordinates and time, the problem reduces to solving a nonlinear elliptic partial differential equation. As illustration of the physical process, two specific examples of evolving force-free magnetic fields are examined in detail, one evolving with rising and the other with descending field lines. It is shown that these two contrasting behaviors of the field lines correspond to sheared motions of their foot-points of quite different characters. The physical implications of these two examples of evolving force-free magnetic fields are discussed. (auth)
Sivasubramaniam, Kiruba
This thesis makes advances in three dimensional finite element analysis of electrical machines and the quantification of their parameters and performance. The principal objectives of the thesis are: (1)the development of a stable and accurate method of nonlinear three-dimensional field computation and application to electrical machinery and devices; and (2)improvement in the accuracy of determination of performance parameters, particularly forces and torque computed from finite elements. Contributions are made in two general areas: a more efficient formulation for three dimensional finite element analysis which saves time and improves accuracy, and new post-processing techniques to calculate flux density values from a given finite element solution. A novel three-dimensional magnetostatic solution based on a modified scalar potential method is implemented. This method has significant advantages over the traditional total scalar, reduced scalar or vector potential methods. The new method is applied to a 3D geometry of an iron core inductor and a permanent magnet motor. The results obtained are compared with those obtained from traditional methods, in terms of accuracy and speed of computation. A technique which has been observed to improve force computation in two dimensional analysis using a local solution of Laplace's equation in the airgap of machines is investigated and a similar method is implemented in the three dimensional analysis of electromagnetic devices. A new integral formulation to improve force calculation from a smoother flux-density profile is also explored and implemented. Comparisons are made and conclusions drawn as to how much improvement is obtained and at what cost. This thesis also demonstrates the use of finite element analysis to analyze torque ripples due to rotor eccentricity in permanent magnet BLDC motors. A new method for analyzing torque harmonics based on data obtained from a time stepping finite element analysis of the machine is
Agustín Leobardo Herrera-May
2016-08-01
Full Text Available Microelectromechanical systems (MEMS resonators have allowed the development of magnetic field sensors with potential applications such as biomedicine, automotive industry, navigation systems, space satellites, telecommunications and non-destructive testing. We present a review of recent magnetic field sensors based on MEMS resonators, which operate with Lorentz force. These sensors have a compact structure, wide measurement range, low energy consumption, high sensitivity and suitable performance. The design methodology, simulation tools, damping sources, sensing techniques and future applications of magnetic field sensors are discussed. The design process is fundamental in achieving correct selection of the operation principle, sensing technique, materials, fabrication process and readout systems of the sensors. In addition, the description of the main sensing systems and challenges of the MEMS sensors are discussed. To develop the best devices, researches of their mechanical reliability, vacuum packaging, design optimization and temperature compensation circuits are needed. Future applications will require multifunctional sensors for monitoring several physical parameters (e.g., magnetic field, acceleration, angular ratio, humidity, temperature and gases.
Construction of force-free fields which have toroidal surfaces about a given surface
Bouligand, G.
1983-05-01
A study of two-fields (B vector, rotB vector) of conservative flux which admits a family of toroidal surfaces of parameter phi on a domain limited by a given surface S, suggests their construction by a Cauchy-Arzela method of step by step. Taking into account the Newcomb condition this method is consistent with force-free magnetic fields and with helical equilibria with scalar pressure. The method supposes that B vector is of class C 1 . This construction makes use of the remarkable property of the field B vector to be the surface gradient of a generating multivalued function Q on a closed surface. Consequently, the initial surface will be given with its normal metric coefficient K; that is to say, B vector admits a family F of homotopic surfaces on a infinitesimal domain about S, an element of F. From this, the periodic part of Q is a solution of a Beltrami equation for the flux conservation of which numerical resolution is envisaged. The study of these fields is made in a biorthogonal system of coordinates. The coeffficients of the two fundamental metric forms of magnetic surfaces vary with phi and are interrelated by a sixth order differential system of equations which gives their variation [fr
Zeqiri, F.; Alkan, M.; Kaya, B.; Toros, S.
2018-01-01
In this paper, the effects of cutting parameters on cutting forces and surface roughness based on Taguchi experimental design method are determined. Taguchi L9 orthogonal array is used to investigate the effects of machining parameters. Optimal cutting conditions are determined using the signal/noise (S/N) ratio which is calculated by average surface roughness and cutting force. Using results of analysis, effects of parameters on both average surface roughness and cutting forces are calculated on Minitab 17 using ANOVA method. The material that was investigated is Inconel 625 steel for two cases with heat treatment and without heat treatment. The predicted and calculated values with measurement are very close to each other. Confirmation test of results showed that the Taguchi method was very successful in the optimization of machining parameters for maximum surface roughness and cutting forces in the CNC turning process.
Spatial Confinement of Ultrasonic Force Fields in Microfluidic Channels
Manneberg, O; Hagsäter, Melker; Svennebring, J
2009-01-01
-PIV). The confinement of the ultrasonic fields during single-or dual-segment actuation, as well as the cross-talk between two adjacent. fields, is characterized and quantified. Our results show that the field confinement typically scales with the acoustic wavelength, and that the cross-talk is insignificant between...... adjacent. fields. The goal is to define design strategies for implementing several spatially separated ultrasonic manipulation functions in series for use in advanced particle or cell handling and processing applications. One such proof-of-concept application is demonstrated, where. flow...
Riniker, Sereina
2018-03-26
In molecular dynamics or Monte Carlo simulations, the interactions between the particles (atoms) in the system are described by a so-called force field. The empirical functional form of classical fixed-charge force fields dates back to 1969 and remains essentially unchanged. In a fixed-charge force field, the polarization is not modeled explicitly, i.e. the effective partial charges do not change depending on conformation and environment. This simplification allows, however, a dramatic reduction in computational cost compared to polarizable force fields and in particular quantum-chemical modeling. The past decades have shown that simulations employing carefully parametrized fixed-charge force fields can provide useful insights into biological and chemical questions. This overview focuses on the four major force-field families, i.e. AMBER, CHARMM, GROMOS, and OPLS, which are based on the same classical functional form and are continuously improved to the present day. The overview is aimed at readers entering the field of (bio)molecular simulations. More experienced users may find the comparison and historical development of the force-field families interesting.
Relativistic derivation of the ponderomotive force produced by two intense laser fields
Stroscio, M.A.
1985-01-01
The ponderomotive force plays a fundamental role in the absorption of laser light on self-consistent plasma density profiles, in multiple-photon ionization, and in intense field electrodynamics. The relativistic corrections to the ponderomotive force of a transversely polarized electromagnetic wave lead to an approximately 20-percent reduction in the single particle ponderomotive force produced by a 10-γm 10 16 -W/cm 2 laser field. Recent experimental investigations are based on using two intense laser fields to produce desired lasermatter interactions. This paper presents the first derivation of the nonlinear relativistic ponderomotive force produced by two intense laser fields. The results demonstrate that relativistic ponderomotive forces are not additive
Force Characteristics Analysis for Linear Machine with DC Field Excitations
A/L Krishna Preshant
2018-01-01
Full Text Available In urban regions and particularly in developing countries such as Malaysia with its ever-growing transport sector, there is the need for energy efficient systems. In urban railway systems there is a requirement of frequent braking and start/stop motion, and energy is lost during these processes. To improve the issues of the conventional braking systems, particularly in Japan, they have introduced linear induction motor techniques. The drawbacks of this method, however, is the use of permanent magnets, which not only increase the weight of the entire system but also increases magnetic cogging. Hence an alternative is required which uses the same principles as Magnetic-Levitation but using a magnet-less system. Therefore, the objective of this research is to propose an electromagnetic rail brake system and to analyze the effect of replacing permanent magnets with a magnet-less braking systems to produce a significant amount of brake thrust as compared with the permanent magnet system. The modeling and performance analysis of the model is done using Finite Element Analysis (FEA. The mechanical aspects of the model are designed on Solidworks and then imported to JMAG Software to proceed with the electro-magnetic analysis of the model. There are 3 models developed: Base Model (steel, Permanent Magnet (PM Model and DC Coil Model. The performance of the proposed 2D models developed is evaluated in terms of average force produced and motor constant square density. By comparing the values for the 3 models for the same case of 9A current supplied for a 0.1mm/s moving velocity, the base model, permanent magnet model and DC coil model produced an average force of 7.78 N, 7.55 N, and 8.34 N respectively, however, with increase in DC current supplied to the DC coil model, the average force produced is increased to 13.32 N. Thus, the advantage of the DC coil (magnet-less model, is, that the force produced can be controlled by varying the number of turns in the
Maeda, N.
1988-01-01
During the magnetic particle examination, magnetic particles near defects are deposited by an absorbing force of magnetic fields acting on the magnetic particles. Therefore, a quantitative determination of this absorbing force is a theoretical and experimental basis for solving various problems associated with magnetic particle examinations. The absorbing force is formulated based on a magnetic dipole model, and a measuring method of the absorbing force using magnetic fields formed around linear current is proposed. Measurements according to this method produced appropriate results, verifying the validation of the concept and the measuring method
Comparison of three empirical force fields for phonon calculations in CdSe quantum dots
Kelley, Anne Myers [Chemistry and Chemical Biology, University of California, Merced, 5200 North Lake Road, Merced, California 95343 (United States)
2016-06-07
Three empirical interatomic force fields are parametrized using structural, elastic, and phonon dispersion data for bulk CdSe and their predictions are then compared for the structures and phonons of CdSe quantum dots having average diameters of ~2.8 and ~5.2 nm (~410 and ~2630 atoms, respectively). The three force fields include one that contains only two-body interactions (Lennard-Jones plus Coulomb), a Tersoff-type force field that contains both two-body and three-body interactions but no Coulombic terms, and a Stillinger-Weber type force field that contains Coulombic interactions plus two-body and three-body terms. While all three force fields predict nearly identical peak frequencies for the strongly Raman-active “longitudinal optical” phonon in the quantum dots, the predictions for the width of the Raman peak, the peak frequency and width of the infrared absorption peak, and the degree of disorder in the structure are very different. The three force fields also give very different predictions for the variation in phonon frequency with radial position (core versus surface). The Stillinger-Weber plus Coulomb type force field gives the best overall agreement with available experimental data.
Pyzer-Knapp, Edward O.; Thompson, Hugh P. G.; Day, Graeme M.
2016-01-01
An empirically parameterized intermolecular force field is developed for crystal structure modelling and prediction. The model is optimized for use with an atomic multipole description of electrostatic interactions. We present a re-parameterization of a popular intermolecular force field for describing intermolecular interactions in the organic solid state. Specifically we optimize the performance of the exp-6 force field when used in conjunction with atomic multipole electrostatics. We also parameterize force fields that are optimized for use with multipoles derived from polarized molecular electron densities, to account for induction effects in molecular crystals. Parameterization is performed against a set of 186 experimentally determined, low-temperature crystal structures and 53 measured sublimation enthalpies of hydrogen-bonding organic molecules. The resulting force fields are tested on a validation set of 129 crystal structures and show improved reproduction of the structures and lattice energies of a range of organic molecular crystals compared with the original force field with atomic partial charge electrostatics. Unit-cell dimensions of the validation set are typically reproduced to within 3% with the re-parameterized force fields. Lattice energies, which were all included during parameterization, are systematically underestimated when compared with measured sublimation enthalpies, with mean absolute errors of between 7.4 and 9.0%
Naik, Ganesh R; Kumar, Dinesh K
2011-01-01
The electromyograpy (EMG) signal provides information about the performance of muscles and nerves. The shape of the muscle signal and motor unit action potential (MUAP) varies due to the movement of the position of the electrode or due to changes in contraction level. This research deals with evaluating the non-Gaussianity in Surface Electromyogram signal (sEMG) using higher order statistics (HOS) parameters. To achieve this, experiments were conducted for four different finger and wrist actions at different levels of Maximum Voluntary Contractions (MVCs). Our experimental analysis shows that at constant force and for non-fatiguing contractions, probability density functions (PDF) of sEMG signals were non-Gaussian. For lesser MVCs (below 30% of MVC) PDF measures tends to be Gaussian process. The above measures were verified by computing the Kurtosis values for different MVCs.
Calculation of proton-deuteron phase parameters including the Coulomb force
Alt, E.O.; Sandhas, W.; Ziegelmann, H.
1985-04-01
A previously proposed exact method for including the Coulomb force in three-body collisions is applied to proton-deuteron scattering. We present phase shifts for angular momenta up to L=9, from elastic threshold to 50 MeV proton laboratory energy. Separable rank-one potentials are taken for the nuclear interactions. A charge-independent and a charge-symmetric choise, while leading to different neutron-deuteron and proton-deuteron phase parameters, nevertheless yields practically the same Coulomb corrections. We, moreover, investigate the question of P-wave resonances.A critical comparison of our results with those obtained in a co-ordinate space formalism is performed. Furthermore, proposals for an approximate inclusion of the Coulomb potential are tested, and found unsatisfactory. (orig.)
EFFECT OF POLARIMETRIC NOISE ON THE ESTIMATION OF TWIST AND MAGNETIC ENERGY OF FORCE-FREE FIELDS
Tiwari, Sanjiv Kumar; Venkatakrishnan, P.; Gosain, Sanjay; Joshi, Jayant
2009-01-01
The force-free parameter α, also known as helicity parameter or twist parameter, bears the same sign as the magnetic helicity under some restrictive conditions. The single global value of α for a whole active region gives the degree of twist per unit axial length. We investigate the effect of polarimetric noise on the calculation of global α value and magnetic energy of an analytical bipole. The analytical bipole has been generated using the force-free field approximation with a known value of constant α and magnetic energy. The magnetic parameters obtained from the analytical bipole are used to generate Stokes profiles from the Unno-Rachkovsky solutions for polarized radiative transfer equations. Then we add random noise of the order of 10 -3 of the continuum intensity (I c ) in these profiles to simulate the real profiles obtained by modern spectropolarimeters such as Hinode (SOT/SP), SVM (USO), ASP, DLSP, POLIS, and SOLIS etc. These noisy profiles are then inverted using a Milne-Eddington inversion code to retrieve the magnetic parameters. Hundred realizations of this process of adding random noise and polarimetric inversion is repeated to study the distribution of error in global α and magnetic energy values. The results show that (1) the sign of α is not influenced by polarimetric noise and very accurate values of global twist can be calculated, and (2) accurate estimation of magnetic energy with uncertainty as low as 0.5% is possible under the force-free condition.
LEPS potential for H3 from force field data
Varandas, A.J.C.
1979-01-01
A new potential energy surface for H 3 of the London--Eyring--Polanyi--Sato type has been obtained which reproduces the best available estimates for the geometry, classical barrier height, and quadratic force constants of the D/sub infinityh/ saddle point. Other attributes of the surface, e.g., minimum energy profile for the exchange process, spherically averaged potential V 0 , and leading anisotropic potential V 2 , are also shown to be in good agreement with the best available estimates. The simplicity of its functional form further commends it for future dynamical studies
Finger-Shaped GelForce: Sensor for Measuring Surface Traction Fields for Robotic Hand.
Sato, K; Kamiyama, K; Kawakami, N; Tachi, S
2010-01-01
It is believed that the use of haptic sensors to measure the magnitude, direction, and distribution of a force will enable a robotic hand to perform dexterous operations. Therefore, we develop a new type of finger-shaped haptic sensor using GelForce technology. GelForce is a vision-based sensor that can be used to measure the distribution of force vectors, or surface traction fields. The simple structure of the GelForce enables us to develop a compact finger-shaped GelForce for the robotic hand. GelForce that is developed on the basis of an elastic theory can be used to calculate surface traction fields using a conversion equation. However, this conversion equation cannot be analytically solved when the elastic body of the sensor has a complicated shape such as the shape of a finger. Therefore, we propose an observational method and construct a prototype of the finger-shaped GelForce. By using this prototype, we evaluate the basic performance of the finger-shaped GelForce. Then, we conduct a field test by performing grasping operations using a robotic hand. The results of this test show that using the observational method, the finger-shaped GelForce can be successfully used in a robotic hand.
Zeman, Johannes; Uhlig, Frank; Smiatek, Jens; Holm, Christian
2017-12-01
We present a coarse-grained polarizable molecular dynamics force field for the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIm][PF6]). For the treatment of electronic polarizability, we employ the Drude model. Our results show that the new explicitly polarizable force field reproduces important static and dynamic properties such as mass density, enthalpy of vaporization, diffusion coefficients, or electrical conductivity in the relevant temperature range. In situations where an explicit treatment of electronic polarizability might be crucial, we expect the force field to be an improvement over non-polarizable models, while still profiting from the reduction of computational cost due to the coarse-grained representation.
Occupational exposure to electromagnetic fields in the Polish Armed Forces.
Sobiech, Jaromir; Kieliszek, Jarosław; Puta, Robert; Bartczak, Dagmara; Stankiewicz, Wanda
2017-06-19
Standard devices used by military personnel that may pose electromagnetic hazard include: radars, missile systems, radio navigation systems and radio transceivers. The aim of this study has been to evaluate the exposure of military personnel to electromagnetic fields. Occupational exposure to electromagnetic fields was analyzed in the work environment of personnel of 204 devices divided into 5 groups (surface-to-air missile system radars, aircraft and helicopters, communication devices, surveillance and height finder radars, airport radars and radio navigation systems). Measurements were carried out at indicators, device terminals, radio panels, above vehicle seats, in vehicle hatches, by cabinets containing high power vacuum tubes and other transmitter components, by transmission lines, connectors, etc. Portable radios emit the electric field strength between 20-80 V/m close to a human head. The manpack radio operator's exposure is 60-120 V/m. Inside vehicles with high frequency/very high frequency (HF/VHF) band radios, the electric field strength is between 7-30 V/m and inside the radar cabin it ranges between 9-20 V/m. Most of the personnel on ships are not exposed to the electromagnetic field from their own radar systems but rather by accidental exposure from the radar systems of other ships. Operators of surface-to-air missile systems are exposed to the electric field strength between 7-15 V/m and the personnel of non-directional radio beacons - 100-150 V/m. In 57% of military devices Polish soldiers work in the occupational protection zones. In 35% of cases, soldiers work in intermediate and hazardous zones and in 22% - only in the intermediate zone. In 43% of devices, military personnel are not exposed to electromagnetic field. Int J Occup Med Environ Health 2017;30(4):565-577. This work is available in Open Access model and licensed under a CC BY-NC 3.0 PL license.
Occupational exposure to electromagnetic fields in the Polish Armed Forces
Jarosław Kieliszek
2017-08-01
Full Text Available Objectives: Standard devices used by military personnel that may pose electromagnetic hazard include: radars, missile systems, radio navigation systems and radio transceivers. The aim of this study has been to evaluate the exposure of military personnel to electromagnetic fields. Material and Methods: Occupational exposure to electromagnetic fields was analyzed in the work environment of personnel of 204 devices divided into 5 groups (surface-to-air missile system radars, aircraft and helicopters, communication devices, surveillance and height finder radars, airport radars and radio navigation systems. Measurements were carried out at indicators, device terminals, radio panels, above vehicle seats, in vehicle hatches, by cabinets containing high power vacuum tubes and other transmitter components, by transmission lines, connectors, etc. Results: Portable radios emit the electric field strength between 20–80 V/m close to a human head. The manpack radio operator’s exposure is 60–120 V/m. Inside vehicles with high frequency/very high frequency (HF/VHF band radios, the electric field strength is between 7–30 V/m and inside the radar cabin it ranges between 9–20 V/m. Most of the personnel on ships are not exposed to the electromagnetic field from their own radar systems but rather by accidental exposure from the radar systems of other ships. Operators of surface-to-air missile systems are exposed to the electric field strength between 7–15 V/m and the personnel of non-directional radio beacons – 100–150 V/m. Conclusions: In 57% of military devices Polish soldiers work in the occupational protection zones. In 35% of cases, soldiers work in intermediate and hazardous zones and in 22% – only in the intermediate zone. In 43% of devices, military personnel are not exposed to electromagnetic field. Int J Occup Med Environ Health 2017;30(4:565–577
Nanomaterials for in vivo imaging of mechanical forces and electrical fields
Mehlenbacher, Randy D.; Kolbl, Rea; Lay, Alice; Dionne, Jennifer A.
2018-02-01
Cellular signalling is governed in large part by mechanical forces and electromagnetic fields. Mechanical forces play a critical role in cell differentiation, tissue organization and diseases such as cancer and heart disease; electrical fields are essential for intercellular communication, muscle contraction, neural signalling and sensory perception. Therefore, quantifying a biological system's forces and fields is crucial for understanding physiology and disease pathology and for developing medical tools for repair and recovery. This Review highlights advances in sensing mechanical forces and electrical fields in vivo, focusing on optical probes. The emergence of biocompatible optical probes, such as genetically encoded voltage indicators, molecular rotors, fluorescent dyes, semiconducting nanoparticles, plasmonic nanoparticles and lanthanide-doped upconverting nanoparticles, offers exciting opportunities to push the limits of spatial and temporal resolution, stability, multi-modality and stimuli sensitivity in bioimaging. We further discuss the materials design principles behind these probes and compare them across various metrics to facilitate sensor selection. Finally, we examine which advances are necessary to fully unravel the role of mechanical forces and electrical fields in vivo, such as the ability to probe the vectorial nature of forces, the development of combined force and field sensors, and the design of efficient optical actuators.
Atmospheric parameters of 82 red giants in the Kepler field
Overaa Thygesen, Anders; Frandsen, Søren; Bruntt, Hans
2012-01-01
spectroscopy and photometry shows good agreement within the uncertainties. We find good agreement between the spectroscopic log g and the log g derived from asteroseismology. Also, we see indications of a potential metallicity effect on the stellar oscillations. Conclusions. We have determined the fundamental...... elements were measured using equivalent widths of the spectral lines. Results. We identify discrepancies in log g and [Fe/H], compared to the parameters based on photometric indices in the Kepler Input Catalogue (larger than 2.0 dex for log g and [Fe/H] for individual stars). The Teff found from...... parameters and element abundances of 82 red giants. The large discrepancies between the spectroscopic log g and [Fe/H] and values in the Kepler Input Catalogue emphasize the need for further detailed spectroscopic follow-up of the Kepler targets in order to produce reliable results from the asteroseismic...
Van der Waals Forces and Photon-Less Effective Field Theory
Arriola, E.R.
2011-01-01
In the ultra-cold regime Van der Waals forces between neutral atoms can be represented by short range effective interactions. We show that universal low energy scaling features of the underlying vdW long range force stemming from two photon exchange impose restrictions on an Effective Field Theory without explicit photons. The role of naively redundant operators, relevant to the definition of three body forces, is also analyzed. (author)
Microscopic mean field approximation and beyond with the Gogny force
Péru S.
2014-03-01
Full Text Available Fully consistent axially-symmetric-deformed quasiparticle random phase approximation calculations have been performed with the D1S Gogny force. A brief review on the main results obtained in this approach is presented. After a reminder on the method and on the first results concerning giant resonances in deformed Mg and Si isotopes, the multipole responses up to octupole in the deformed and heavy nucleus 238U are discussed. In order to analyse soft dipole modes in exotic nuclei, the dipole responses have been studied in Ne isotopes and in N=16 isotopes, for which results are presented. In these nuclei, the QRPA results on the low lying 2+ states are compared to the 5-Dimensional Collective Hamiltonian ones.
Sigma exchange in the nuclear force and effective field theory
Donoghue, John F.
2006-01-01
In the phenomenological description of the nuclear interaction an important role is traditionally played by the exchange of a scalar I=0 meson, the sigma, of mass 500-600 MeV, which however is not seen clearly in the particle spectrum and which has a very ambiguous status in QCD. I show that a remarkably simple and reasonably controlled combination of ingredients can reproduce the features of this part of the nuclear force. The use of chiral perturbation theory calculations for two pion exchange supplemented by the Omnes function for pion rescattering suffices to reproduce the magnitude and shape of the exchange of a supposed σ particle. I also attempt to relate this description to the contact interaction that enters more modern descriptions of the internucleon interaction
Force Structure Matters: The US Field Artillery in Operational Art
2015-05-23
2003 (Fort Sill, OK: US Army Field Artillery Center, 2004), 62-63. 3 Sean Bateman and Steven Hady, “King of Battle Once Again: An Organizational...To What Ends Military Power?” International Security 4, no. 4 (Spring 1980): 3- 35. Bateman , Sean and Steven Hady. “King of Battle Once Again: An
Acoustic Force Density Acting on Inhomogeneous Fluids in Acoustic Fields
Karlsen, Jonas Tobias; Augustsson, Per; Bruus, Henrik
2016-01-01
, the theory predicts a relocation of the inhomogeneities into stable field-dependent configurations, which are qualitatively different from the horizontally layered configurations due to gravity. Experimental validation is obtained by confocal imaging of aqueous solutions in a glass-silicon microchip....
Qiu Kang; Tang Jun; Luo Jin-Ming; Ma Jun
2013-01-01
The cytosolic calcium system is inhomogenous because of the discrete and random distribution of ion channels on the ER membrane. It is well known that the spiral tip can be pinned by the heterogenous area, and the field can detach the spiral from the heterogeneity. We use the adventive field to counteract the attractive force exerting on the calcium spiral wave by the heterogeneity, then the strength of the adventive field is used to quantify the attractive force indirectly. Two factors determining the attractive force are studied. It is found that: (1) the attractive force sharply increases with size of the heterogeneity for small-size heterogeneity, whereas the force increases to a saturated value for large-size heterogeneity; (2) for large-size heterogeneity, the force almost remains constant unless the level of the heterogeneity vanishes, the force decreases to zero linearly and sharply, and for small-size heterogeneity, the force decreases successively with the level of the heterogeneity. Furthermore, it is found that the forces exist only when the spiral tip is very close to the heterogenous area. Our study may shed some light on the control or suppression of the calcium spiral wave
Lattice Boltzmann simulations of the time-averaged forces on a cylinder in a sound field
Haydock, David
2005-01-01
We show that lattice Boltzmann simulations can be used to model the radiation force on an object in a standing wave acoustic field and comparisons are made to theoretical predictions. We show how viscous effects change the radiation force and predict the motion of a particle placed near a boundary where viscous effects are important
Lattice Boltzmann simulations of the time-averaged forces on a cylinder in a sound field
Haydock, David [Unilever R and D Colworth, Sharnbrook, Bedford MK44 1LQ (United Kingdom); Department of Physics, Theoretical Physics, University of Oxford, 1 Keble Road, Oxford OX1 3NP (United Kingdom)
2005-04-15
We show that lattice Boltzmann simulations can be used to model the radiation force on an object in a standing wave acoustic field and comparisons are made to theoretical predictions. We show how viscous effects change the radiation force and predict the motion of a particle placed near a boundary where viscous effects are important.
Tian, Ye [Sanford-Burnham-Prebys Medical Discovery Institute (United States); Schwieters, Charles D. [National Institutes of Health, Center for Information Technology (United States); Opella, Stanley J. [University of California San Diego, Department of Chemistry and Biochemistry (United States); Marassi, Francesca M., E-mail: fmarassi@sbmri.org [Sanford-Burnham-Prebys Medical Discovery Institute (United States)
2017-01-15
Structure determination of proteins by NMR is unique in its ability to measure restraints, very accurately, in environments and under conditions that closely mimic those encountered in vivo. For example, advances in solid-state NMR methods enable structure determination of membrane proteins in detergent-free lipid bilayers, and of large soluble proteins prepared by sedimentation, while parallel advances in solution NMR methods and optimization of detergent-free lipid nanodiscs are rapidly pushing the envelope of the size limit for both soluble and membrane proteins. These experimental advantages, however, are partially squandered during structure calculation, because the commonly used force fields are purely repulsive and neglect solvation, Van der Waals forces and electrostatic energy. Here we describe a new force field, and updated energy functions, for protein structure calculations with EEFx implicit solvation, electrostatics, and Van der Waals Lennard-Jones forces, in the widely used program Xplor-NIH. The new force field is based primarily on CHARMM22, facilitating calculations with a wider range of biomolecules. The new EEFx energy function has been rewritten to enable OpenMP parallelism, and optimized to enhance computation efficiency. It implements solvation, electrostatics, and Van der Waals energy terms together, thus ensuring more consistent and efficient computation of the complete nonbonded energy lists. Updates in the related python module allow detailed analysis of the interaction energies and associated parameters. The new force field and energy function work with both soluble proteins and membrane proteins, including those with cofactors or engineered tags, and are very effective in situations where there are sparse experimental restraints. Results obtained for NMR-restrained calculations with a set of five soluble proteins and five membrane proteins show that structures calculated with EEFx have significant improvements in accuracy, precision
Rapid changes in corticospinal excitability during force field adaptation of human walking
Barthélemy, Dorothy; Alain, S; Grey, Michael James
2012-01-01
measured changes in motor-evoked potentials (MEPs) elicited by transcranial magnetic stimulation (TMS) in the tibialis anterior (TA) muscle before, during, and after subjects adapted to a force field applied to the ankle joint during treadmill walking. When the force field assisted dorsiflexion during...... the swing phase of the step cycle, subjects adapted by decreasing TA EMG activity. In contrast, when the force field resisted dorsiflexion, they increased TA EMG activity. After the force field was removed, normal EMG activity gradually returned over the next 5 min of walking. TA MEPs elicited in the early...... be explained by changes in background TA EMG activity. These effects seemed specific to walking, as similar changes in TA MEP were not seen when seated subjects were tested during static dorsiflexion. These observations suggest that the corticospinal tract contributes to the adaptation of walking...
Ghahremanpour, Mohammad M; van Maaren, Paul J; van der Spoel, David
2018-04-10
Data quality as well as library size are crucial issues for force field development. In order to predict molecular properties in a large chemical space, the foundation to build force fields on needs to encompass a large variety of chemical compounds. The tabulated molecular physicochemical properties also need to be accurate. Due to the limited transparency in data used for development of existing force fields it is hard to establish data quality and reusability is low. This paper presents the Alexandria library as an open and freely accessible database of optimized molecular geometries, frequencies, electrostatic moments up to the hexadecupole, electrostatic potential, polarizabilities, and thermochemistry, obtained from quantum chemistry calculations for 2704 compounds. Values are tabulated and where available compared to experimental data. This library can assist systematic development and training of empirical force fields for a broad range of molecules.
A new force field including charge directionality for TMAO in aqueous solution
Usui, Kota; Nagata, Yuki; Hunger, Johannes; Bonn, Mischa; Sulpizi, Marialore
2016-01-01
We propose a new force field for trimethylamine N-oxide (TMAO), which is designed to reproduce the long-lived and highly directional hydrogen bond between the TMAO oxygen (O TMAO ) atom and surrounding water molecules. Based on the data obtained by ab initio molecular dynamics simulations, we introduce three dummy sites around O TMAO to mimic the O TMAO lone pairs and we migrate the negative charge on the O TMAO to the dummy sites. The force field model developed here improves both structural and dynamical properties of aqueous TMAO solutions. Moreover, it reproduces the experimentally observed dependence of viscosity upon increasing TMAO concentration quantitatively. The simple procedure of the force field construction makes it easy to implement in molecular dynamics simulation packages and makes it compatible with the existing biomolecular force fields. This paves the path for further investigation of protein-TMAO interaction in aqueous solutions.
A new force field including charge directionality for TMAO in aqueous solution
Usui, Kota; Nagata, Yuki, E-mail: sulpizi@uni-mainz.de, E-mail: nagata@mpip-mainz.mpg.de; Hunger, Johannes; Bonn, Mischa [Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz (Germany); Sulpizi, Marialore, E-mail: sulpizi@uni-mainz.de, E-mail: nagata@mpip-mainz.mpg.de [Johannes Gutenberg University Mainz, Staudingerweg 7, 55099 Mainz (Germany)
2016-08-14
We propose a new force field for trimethylamine N-oxide (TMAO), which is designed to reproduce the long-lived and highly directional hydrogen bond between the TMAO oxygen (O{sub TMAO}) atom and surrounding water molecules. Based on the data obtained by ab initio molecular dynamics simulations, we introduce three dummy sites around O{sub TMAO} to mimic the O{sub TMAO} lone pairs and we migrate the negative charge on the O{sub TMAO} to the dummy sites. The force field model developed here improves both structural and dynamical properties of aqueous TMAO solutions. Moreover, it reproduces the experimentally observed dependence of viscosity upon increasing TMAO concentration quantitatively. The simple procedure of the force field construction makes it easy to implement in molecular dynamics simulation packages and makes it compatible with the existing biomolecular force fields. This paves the path for further investigation of protein-TMAO interaction in aqueous solutions.
Force-Field Prediction of Materials Properties in Metal-Organic Frameworks
2016-01-01
In this work, MOF bulk properties are evaluated and compared using several force fields on several well-studied MOFs, including IRMOF-1 (MOF-5), IRMOF-10, HKUST-1, and UiO-66. It is found that, surprisingly, UFF and DREIDING provide good values for the bulk modulus and linear thermal expansion coefficients for these materials, excluding those that they are not parametrized for. Force fields developed specifically for MOFs including UFF4MOF, BTW-FF, and the DWES force field are also found to provide accurate values for these materials’ properties. While we find that each force field offers a moderately good picture of these properties, noticeable deviations can be observed when looking at properties sensitive to framework vibrational modes. This observation is more pronounced upon the introduction of framework charges. PMID:28008758
New approaches and solutions of the nonlinear force-free field
Xie Baisong; Yin Xintao; Luo Xia
2006-01-01
New approaches to nonlinear force-free field equations are presented and new exact solutions are found analytically. Examples are given and some implications of the results to astrophysical solar plasmas as well as tokamak plasmas are discussed
Radosinski, Lukasz; Labus, Karolina
2017-10-05
Polyvinyl alcohol (PVA) is a material with a variety of applications in separation, biotechnology, and biomedicine. Using combined Monte Carlo and molecular dynamics techniques, we present an extensive comparative study of second- and third-generation force fields Universal, COMPASS, COMPASS II, PCFF, and the newly developed INTERFACE, as applied to this system. In particular, we show that an INTERFACE force field provides a possibility of composing a reliable atomistic model to reproduce density change of PVA matrix in a narrow temperature range (298-348 K) and calculate a thermal expansion coefficient with reasonable accuracy. Thus, the INTERFACE force field may be used to predict mechanical properties of the PVA system, being a scaffold for hydrogels, with much greater accuracy than latter approaches. Graphical abstract Molecular Dynamics and Monte Carlo studies indicate that it is possible to predict properties of the PVA in narrow temperature range by using the INTERFACE force field.
Ghahremanpour, Mohammad M.; van Maaren, Paul J.; van der Spoel, David
2018-04-01
Data quality as well as library size are crucial issues for force field development. In order to predict molecular properties in a large chemical space, the foundation to build force fields on needs to encompass a large variety of chemical compounds. The tabulated molecular physicochemical properties also need to be accurate. Due to the limited transparency in data used for development of existing force fields it is hard to establish data quality and reusability is low. This paper presents the Alexandria library as an open and freely accessible database of optimized molecular geometries, frequencies, electrostatic moments up to the hexadecupole, electrostatic potential, polarizabilities, and thermochemistry, obtained from quantum chemistry calculations for 2704 compounds. Values are tabulated and where available compared to experimental data. This library can assist systematic development and training of empirical force fields for a broad range of molecules.
Some relations of parameters in quantum field theory
Ishikawa, K.
1986-01-01
Two schemes of parameter relations, linear relation and non-linear relation are discussed. The linear relation of coupling constants is derived directly from an underlying symmetry of the classical theory and is preserved usually in the quantum theory. The non-linear relation is not derived by a same manner but is derived by more involved way which is intrinsically connected with quantum theory. An underlying symmetry which leads the linear relation is shown to be essential in the non-linear relation too. Some extension is also discussed
Matter waves from localized sources in homogeneous force fields
Kramer, Tobias
2010-01-01
We derive a scattering theory in constant potentials based on the energy-dependent Green function. This approach enables us to formulate modern experiments in terms of Green function. One application discussed is the photodetachment of electrons in external electromagnetic fields. In this case an intricate currentdensity distributions exists, that can be explained in terms of interfering classical trajectories. We also derive analytically the two-dimensional Green function in perpendicular el...
Baseilhac, P.; Fateev, V.A.
1998-01-01
We calculate the vacuum expectation values of local fields for the two-parameter family of integrable field theories introduced and studied by Fateev (1996). Using this result we propose an explicit expression for the vacuum expectation values of local operators in parafermionic sine-Gordon models and in integrable perturbed SU(2) coset conformal field theories. (orig.)
Retrofitting Forced Air Combi Systems: A Cold Climate Field Assessment
Schoenbauer, Ben [NorthernSTAR, St. Paul, MN (United States); Bohac, Dave [NorthernSTAR, St. Paul, MN (United States); McAlpine, Jack [NorthernSTAR, St. Paul, MN (United States); Hewett, Martha [NorthernSTAR, St. Paul, MN (United States)
2017-06-01
This project analyzed combined condensing water heaters or boilers and hydronic air coils to provide high efficiency domestic hot water (DHW) and forced air space heating. Called "combi" systems, they provided similar space and water heating performance less expensively than installing two condensing appliances. The system's installed costs were cheaper than installing a condensing furnace and either a condensing tankless or condensing storage water heater. However, combi costs must mature and be reduced before they are competitive with a condensing furnace and power vented water heater (energy factor of 0.60). Better insulation and tighter envelopes are reducing space heating loads for new and existing homes. For many homes, decreased space heating loads make it possible for both space and domestic water heating loads to be provided with a single heating plant. These systems can also eliminate safety issues associated with natural draft appliances through the use of one common sealed combustion vent. The combined space and water heating approach was not a new idea. Past systems have used non-condensing heating plants, which limited their usefulness in climates with high heating loads. Previous laboratory work (Schoenbauer et al. 2012a) showed that proper installation was necessary to achieve condensing with high efficiency appliances. Careful consideration was paid to proper system sizing and minimizing the water temperature returning from the air handling unit to facilitate condensing operation.
Retrofitting Forced Air Combi Systems: A Cold Climate Field Assessment
Schoenbauer, Ben [Univ. of Minnesota, St. Paul, MN (United States). NorthernSTAR Building America Partnership; Bohac, Dave [Univ. of Minnesota, St. Paul, MN (United States). NorthernSTAR Building America Partnership; McAlpine, Jake [Univ. of Minnesota, St. Paul, MN (United States). NorthernSTAR Building America Partnership; Hewett, Martha [Univ. of Minnesota, St. Paul, MN (United States). NorthernSTAR Building America Partnership
2017-06-23
This project analyzed combined condensing water heaters or boilers and hydronic air coils to provide high efficiency domestic hot water (DHW) and forced air space heating. Called 'combi' systems, they provided similar space and water heating performance less expensively than installing two condensing appliances. The system's installed costs were cheaper than installing a condensing furnace and either a condensing tankless or condensing storage water heater. However, combi costs must mature and be reduced before they are competitive with a condensing furnace and power vented water heater (energy factor of 0.60). Better insulation and tighter envelopes are reducing space heating loads for new and existing homes. For many homes, decreased space heating loads make it possible for both space and domestic water heating loads to be provided with a single heating plant. These systems can also eliminate safety issues associated with natural draft appliances through the use of one common sealed combustion vent. The combined space and water heating approach was not a new idea. Past systems have used non-condensing heating plants, which limited their usefulness in climates with high heating loads. Previous laboratory work (Schoenbauer et al. 2012a) showed that proper installation was necessary to achieve condensing with high efficiency appliances. Careful consideration was paid to proper system sizing and minimizing the water temperature returning from the air handling unit to facilitate condensing operation.
Self-consistent mean field forces in turbulent plasmas: Current and momentum relaxation
Hegna, C.C.
1997-08-01
The properties of turbulent plasmas are described using the two-fluid equations. Under some modest assumptions, global constraints for the turbulent mean field forces that act on the ion and electron fluids are derived. These constraints imply a functional form for the parallel mean field forces in the Ohm's law and the momentum balance equation. These forms suggest that the fluctuations attempt to relax the plasma to a state where both the current and the bulk plasma momentum are aligned along the mean magnetic field with proportionality constants that are global constants. Observations of flow profile evolution during discrete dynamo activity in reversed field pinch experiments are interpreted
The R.E.D. tools: advances in RESP and ESP charge derivation and force field library building.
Dupradeau, François-Yves; Pigache, Adrien; Zaffran, Thomas; Savineau, Corentin; Lelong, Rodolphe; Grivel, Nicolas; Lelong, Dimitri; Rosanski, Wilfried; Cieplak, Piotr
2010-07-28
Deriving atomic charges and building a force field library for a new molecule are key steps when developing a force field required for conducting structural and energy-based analysis using molecular mechanics. Derivation of popular RESP charges for a set of residues is a complex and error prone procedure because it depends on numerous input parameters. To overcome these problems, the R.E.D. Tools (RESP and ESP charge Derive, ) have been developed to perform charge derivation in an automatic and straightforward way. The R.E.D. program handles chemical elements up to bromine in the periodic table. It interfaces different quantum mechanical programs employed for geometry optimization and computing molecular electrostatic potential(s), and performs charge fitting using the RESP program. By defining tight optimization criteria and by controlling the molecular orientation of each optimized geometry, charge values are reproduced at any computer platform with an accuracy of 0.0001 e. The charges can be fitted using multiple conformations, making them suitable for molecular dynamics simulations. R.E.D. allows also for defining charge constraints during multiple molecule charge fitting, which are used to derive charges for molecular fragments. Finally, R.E.D. incorporates charges into a force field library, readily usable in molecular dynamics computer packages. For complex cases, such as a set of homologous molecules belonging to a common family, an entire force field topology database is generated. Currently, the atomic charges and force field libraries have been developed for more than fifty model systems and stored in the RESP ESP charge DDataBase. Selected results related to non-polarizable charge models are presented and discussed.
A transferable force field for CdS-CdSe-PbS-PbSe solid systems
Fan, Zhaochuan; Koster, Rik S.; Wang, Shuaiwei; Fang, Changming; Yalcin, Anil O.; Tichelaar, Frans D.; Zandbergen, Henny W.; van Huis, Marijn A.; Vlugt, Thijs J. H.
2014-12-01
A transferable force field for the PbSe-CdSe solid system using the partially charged rigid ion model has been successfully developed and was used to study the cation exchange in PbSe-CdSe heteronanocrystals [A. O. Yalcin et al., "Atomic resolution monitoring of cation exchange in CdSe-PbSe heteronanocrystals during epitaxial solid-solid-vapor growth," Nano Lett. 14, 3661-3667 (2014)]. In this work, we extend this force field by including another two important binary semiconductors, PbS and CdS, and provide detailed information on the validation of this force field. The parameterization combines Bader charge analysis, empirical fitting, and ab initio energy surface fitting. When compared with experimental data and density functional theory calculations, it is shown that a wide range of physical properties of bulk PbS, PbSe, CdS, CdSe, and their mixed phases can be accurately reproduced using this force field. The choice of functional forms and parameterization strategy is demonstrated to be rational and effective. This transferable force field can be used in various studies on II-VI and IV-VI semiconductor materials consisting of CdS, CdSe, PbS, and PbSe. Here, we demonstrate the applicability of the force field model by molecular dynamics simulations whereby transformations are initiated by cation exchange.
A transferable force field for CdS-CdSe-PbS-PbSe solid systems
Fan, Zhaochuan; Vlugt, Thijs J. H., E-mail: t.j.h.vlugt@tudelft.nl [Process and Energy Department, Delft University of Technology, Leeghwaterstraat 39, 2628 CB Delft,The Netherlands (Netherlands); Koster, Rik S.; Fang, Changming; Huis, Marijn A. van [Debye Institute for Nanomaterials Science and Center for Extreme Matter and Emergent Phenomena, Utrecht University, Princetonplein 5, 3584 CC Utrecht (Netherlands); Wang, Shuaiwei [Institute of Nanostructured Functional Materials, Huanghe Science and Technology College, Zhengzhou, Henan 450006 (China); Yalcin, Anil O.; Tichelaar, Frans D.; Zandbergen, Henny W. [Kavli Institute of Nanoscience, Delft University of Technology, Lorentzweg 1, 2628 CJ Delft (Netherlands)
2014-12-28
A transferable force field for the PbSe-CdSe solid system using the partially charged rigid ion model has been successfully developed and was used to study the cation exchange in PbSe-CdSe heteronanocrystals [A. O. Yalcin et al., “Atomic resolution monitoring of cation exchange in CdSe-PbSe heteronanocrystals during epitaxial solid-solid-vapor growth,” Nano Lett. 14, 3661–3667 (2014)]. In this work, we extend this force field by including another two important binary semiconductors, PbS and CdS, and provide detailed information on the validation of this force field. The parameterization combines Bader charge analysis, empirical fitting, and ab initio energy surface fitting. When compared with experimental data and density functional theory calculations, it is shown that a wide range of physical properties of bulk PbS, PbSe, CdS, CdSe, and their mixed phases can be accurately reproduced using this force field. The choice of functional forms and parameterization strategy is demonstrated to be rational and effective. This transferable force field can be used in various studies on II-VI and IV-VI semiconductor materials consisting of CdS, CdSe, PbS, and PbSe. Here, we demonstrate the applicability of the force field model by molecular dynamics simulations whereby transformations are initiated by cation exchange.
Forces on a current-carrying wire in a magnetic field: the macro-micro connection
Avelar Sotomaior Karam, Ricardo; Kneubil, Fabiana; Robilotta, Manoel
2017-01-01
The classic problem of determining the force on a current-carrying wire in a magnetic field is critically analysed. A common explanation found in many introductory textbooks is to represent the force on the wire as the sum of the forces on charge carriers. In this approach neither the nature...... of the forces involved nor their application points are fully discussed. In this paper we provide an alternative microscopic explanation that is suitable for introductory electromagnetism courses at university level. By considering the wire as a superposition of a positive and a negative cylindrical charge...
Data for molecular dynamics simulations of B-type cytochrome c oxidase with the Amber force field
Longhua Yang
2016-09-01
Full Text Available Cytochrome c oxidase (CcO is a vital enzyme that catalyzes the reduction of molecular oxygen to water and pumps protons across mitochondrial and bacterial membranes. This article presents parameters for the cofactors of ba3-type CcO that are compatible with the all-atom Amber ff12SB and ff14SB force fields. Specifically, parameters were developed for the CuA pair, heme b, and the dinuclear center that consists of heme a3 and CuB bridged by a hydroperoxo group. The data includes geometries in XYZ coordinate format for cluster models that were employed to compute proton transfer energies and derive bond parameters and point charges for the force field using density functional theory. Also included are the final parameter files that can be employed with the Amber leap program to generate input files for molecular dynamics simulations with the Amber software package. Based on the high resolution (1.8 Å X-ray crystal structure of the ba3-type CcO from Thermus thermophilus (Protein Data Bank ID number PDB: 3S8F, we built a model that is embedded in a POPC lipid bilayer membrane and solvated with TIP3P water molecules and counterions. We provide PDB data files of the initial model and the equilibrated model that can be used for further studies.
Chorin, Frédéric; Rahmani, Abderrahmane; Beaune, Bruno; Cornu, Christophe
2015-08-01
Sit-to-stand (STS) movement is useful for evaluating lower limb muscle function, especially from force platforms. Nevertheless, due to a lack of standardization of the STS movement (e.g., position, subject's instructions, etc.), it is difficult to compare results obtained in previous studies. The aim of the present study was to determine the most relevant condition, parameters, and number of trial to perform STS movements. In this study, STS mechanical (maximal and mean force, impulse) and temporal parameters were measured in the vertical, medio-lateral and antero-posterior axes using a force platform. Five STS conditions (i.e., with or without armrests, variation of the height of the chair and the movement speed) were analyzed to evaluate repeatability of different standardized procedures. Most of the mechanical and temporal parameters were influenced by the STS condition (p movement.
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
Kingston, David C; Acker, Stacey M
2018-01-23
In high knee flexion, contact between the posterior thigh and calf is expected to decrease forces on tibiofemoral contact surfaces, therefore, thigh-calf contact needs to be thoroughly characterized to model its effect. This study measured knee angles and intersegmental contact parameters in fifty-eight young healthy participants for six common high flexion postures using motion tracking and a pressure sensor attached to the right thigh. Additionally, we introduced and assessed the reliability of a method for reducing noise in pressure sensor output. Five repetitions of two squatting, two kneeling, and two unilateral kneeling movements were completed. Interactions of posture by sex occurred for thigh-calf and heel-gluteal center of force, and thigh-calf contact area. Center of force in thigh-calf regions was farther from the knee joint center in females, compared to males, during unilateral kneeling (82 and 67 mm respectively) with an inverted relationship in the heel-gluteal region (331 and 345 mm respectively), although caution is advised when generalizing these findings from a young, relatively fit sample to a population level. Contact area was larger in females when compared to males (mean of 155.61 and 137.33 cm 2 across postures). A posture main effect was observed in contact force and sex main effects were present in onset and max angle. Males had earlier onset (121.0°) and lower max angle (147.4°) with onset and max angles having a range between movements of 8° and 3° respectively. There was a substantial total force difference of 139 N between the largest and smallest activity means. Force parameters measured in this study suggest that knee joint contact models need to incorporate activity-specific parameters when estimating loading. Copyright © 2017 Elsevier Ltd. All rights reserved.
Gravitomagnetic field of the universe and Coriolis force on the rotating Earth
Veto, B
2011-01-01
The Machian effect of distant masses of the universe in the frame of reference of the rotating Earth is demonstrated using the gravitomagnetic approach of general relativity. This effect appears in the form of a gravitomagnetic Lorentz force acting on moving bodies on the Earth. The gravitomagnetic field of the universe-deduced from a simple model-exerts a gravitomagnetic Lorentz force on moving bodies, a force parallel to and with comparable strength to the Coriolis force observed on the rotating Earth. It seems after simple considerations that the Coriolis force happens to be the gravitomagnetic Lorentz force exerted by the mass of a black hole universe. The description of the phenomenon is simpler using the gravitomagnetic approach than the standard formulation of general relativity, so the method relying on gravitomagnetism is advisable in lectures intended for master's degree level physics students and advanced undergraduates.
Kovalenko Iaroslav
2016-01-01
Full Text Available In the case of stereolithography 3D printing technology, detaching formed model from the tank with photopolymer is a lengthy process. Forces, which appear during removing of solid photopolymer layerformed in stereolithography 3D DLP printer, can destroy the built model. In this article the detachment force is measured, obtained results arestatistically analyzed and relation between detach force, area of produced layer and thickness of the layer are verified. Linear dependence between detach force and built area is determined. On the other hand, relation between detach force and thickness of the layer is not confirmed.
Tran, Thanh Thuy; Nguyen, Phuong H., E-mail: phuong.nguyen@ibpc.fr; Derreumaux, Philippe, E-mail: philippe.derreumaux@ibpc.fr [Laboratoire de Biochimie Théorique, UPR 9080, CNRS, Université Denis Diderot, Sorbonne Paris Cité IBPC, 13 rue Pierre et Marie Curie, 75005 Paris (France)
2016-05-28
Coarse-grained protein lattice models approximate atomistic details and keep the essential interactions. They are, therefore, suitable for capturing generic features of protein folding and amyloid formation at low computational cost. As our aim is to study the critical nucleus sizes of two experimentally well-characterized peptide fragments Aβ{sub 16−22} and Aβ{sub 37−42} of the full length Aβ{sub 1−42} Alzheimer’s peptide, it is important that simulations with the lattice model reproduce all-atom simulations. In this study, we present a comprehensive force field parameterization based on the OPEP (Optimized Potential for Efficient protein structure Prediction) force field for an on-lattice protein model, which incorporates explicitly the formation of hydrogen bonds and directions of side-chains. Our bottom-up approach starts with the determination of the best lattice force parameters for the Aβ{sub 16−22} dimer by fitting its equilibrium parallel and anti-parallel β-sheet populations to all-atom simulation results. Surprisingly, the calibrated force field is transferable to the trimer of Aβ{sub 16−22} and the dimer and trimer of Aβ{sub 37−42}. Encouraged by this finding, we characterized the free energy landscapes of the two decamers. The dominant structure of the Aβ{sub 16−22} decamer matches the microcrystal structure. Pushing the simulations for aggregates between 4-mer and 12-mer suggests a nucleus size for fibril formation of 10 chains. In contrast, the Aβ{sub 37−42} decamer is largely disordered with mixed by parallel and antiparallel chains, suggesting that the nucleus size is >10 peptides. Our refined force field coupled to this on-lattice model should provide useful insights into the critical nucleation number associated with neurodegenerative diseases.
Borgonjen, E.G.; Borgonjen, E.G.; Moers, M.H.P.; Moers, M.H.P.; Ruiter, A.G.T.; van Hulst, N.F.
1995-01-01
A 'stand-alone' Photon Scanning Tunneling Microscope combined with an Atomic force Microscope, using a micro-fabricated silicon-nitride probe, is applied to the imaging of field distribution in integrated optical ridge waveguides. The electric field on the waveguide is locally probed by coupling to
Selection of methods and parameters for forced weakening of roofing in stoping faces
Bekbulatov, A K
1982-01-01
The use of the method of advanced shooting on mines of different basins of the country indicated the need to generalize results of work for forced weakening of the roofing on mines in the sector in order to create ''Instructions For Selecting the Methods and Parameters of Forced Weakening of Roofing in the Stoping Faces'' with the participation of the basin scientific research institutes under the leadership of the VNIMI. The main method of weakening which has been introduced in the Karaganda basin is frontal shooting with the use of torpedo-charges. Shooting of the roofing in order reduce the intensity of the primary settling of the main roofing is done in parallel and perpendicular plans. With the parallel plan, the wells are drilled out from the adjoining roadways parallel to the stoping face, and with perpendicular plan, from the assembly chamber perpendicular to the stoping face. In order to reduce the intensity of secondary settling of the main roofing, the parallel or parallel-inclined method is used in designing of the torpedo-charge and the torpedo-head. It is reported that the torpedo-charge is a set of individual torpedos made of polyethylene pipes of length 1500 mm connected to each other with the help of couplings and splints. The torpedo-head consists of a polyethylene pipe of length 700 mm with wall thickness 15-17 mm filled with bulk explosives. Within the torpedo there are 2 explosive charges with electric-detonators for instantaneous action. The main cables of the explosive circuit are connected to the electric detonators and are passed through the packing pipe. In the improved design of the torpedo-head and the torpedo-charge, there are no metal parts. This excludes blow-out of particles of incandescent metal during the explosion and increases the level of work safety. The torpedo-charge is installed manually or mechanically with the help of a metal guide (rammer) which is removed from the well after it delivers the torpedo-charge.
A method of evaluating quantitative magnetospheric field models by an angular parameter alpha
Sugiura, M.; Poros, D. J.
1979-01-01
The paper introduces an angular parameter, termed alpha, which represents the angular difference between the observed, or model, field and the internal model field. The study discusses why this parameter is chosen and demonstrates its usefulness by applying it to both observations and models. In certain areas alpha is more sensitive than delta-B (the difference between the magnitude of the observed magnetic field and that of the earth's internal field calculated from a spherical harmonic expansion) in expressing magnetospheric field distortions. It is recommended to use both alpha and delta-B in comparing models with observations.
Physical Limitations of Empirical Field Models: Force Balance and Plasma Pressure
Sorin Zaharia; Cheng, C.Z.
2002-01-01
In this paper, we study whether the magnetic field of the T96 empirical model can be in force balance with an isotropic plasma pressure distribution. Using the field of T96, we obtain values for the pressure P by solving a Poisson-type equation (gradient) 2 P = (gradient) · (J x B) in the equatorial plane, and 1-D profiles on the Sun-Earth axis by integrating (gradient)P = J x B. We work in a flux coordinate system in which the magnetic field is expressed in terms of Euler potentials. Our results lead to the conclusion that the T96 model field cannot be in equilibrium with an isotropic pressure. We also analyze in detail the computation of Birkeland currents using the Vasyliunas relation and the T96 field, which yields unphysical results, again indicating the lack of force balance in the empirical model. The underlying reason for the force imbalance is likely the fact that the derivatives of the least-square fitted model B are not accurate predictions of the actual magnetospheric field derivatives. Finally, we discuss a possible solution to the problem of lack of force balance in empirical field models
Unsteady hydrodynamic forces acting on a robotic hand and its flow field.
Takagi, Hideki; Nakashima, Motomu; Ozaki, Takashi; Matsuuchi, Kazuo
2013-07-26
This study aims to clarify the mechanism of generating unsteady hydrodynamic forces acting on a hand during swimming in order to directly measure the forces, pressure distribution, and flow field around the hand by using a robotic arm and particle image velocimetry (PIV). The robotic arm consisted of the trunk, shoulder, upper arm, forearm, and hand, and it was independently computer controllable in five degrees of freedom. The elbow-joint angle of the robotic arm was fixed at 90°, and the arm was moved in semicircles around the shoulder joint in a plane perpendicular to the water surface. Two-component PIV was used for flow visualization around the hand. The data of the forces and pressure acting on the hand were sampled at 200Hz and stored on a PC. When the maximum resultant force acting on the hand was observed, a pair of counter-rotating vortices appeared on the dorsal surface of the hand. A vortex attached to the hand increased the flow velocity, which led to decreased surface pressure, increasing the hydrodynamic forces. This phenomenon is known as the unsteady mechanism of force generation. We found that the drag force was 72% greater and the lift force was 4.8 times greater than the values estimated under steady flow conditions. Therefore, it is presumable that swimmers receive the benefits of this unsteady hydrodynamic force. Copyright © 2013 Elsevier Ltd. All rights reserved.
The κ parameter and κ-distribution in κ-deformed statistics for the systems in an external field
Guo, Lina; Du, Jiulin
2007-01-01
It is naturally important question for us to ask under what physical situation should the κ-deformed statistics be suitable for the statistical description of a system and what should the κ parameter stand for. In this Letter, a formula expression of κ parameter is derived on the basis of the κ-H theorem, the κ-velocity distribution and the generalized Boltzmann equation in the framework of κ-deformed statistics. We thus obtain a physical interpretation for the parameter κ 0 with regard to the temperature gradient and the external force field. We show, as the q-statistics based on Tsallis entropy, the κ-deformed statistics may also be the candidate one suitable for the statistical description of the systems in external fields when being in the nonequilibrium stationary state, but has different physical characteristics. Namely, the κ-distribution is found to describe the nonequilibrium stationary state of the system where the external force should be vertical to the temperature gradient
Microscopic derivation of the force on a dielectric fluid in an electromagnetic field
Lai, H.M.; Suen, W.M.; Young, K.
1982-01-01
The force acting on a Clausius-Mossotti fluid in an electromagnetic field is evaluated microscopically. Owing to the modification of the two-particle density by the electric field, an additional mechanical force Δf/sup( M/) is found. When this is added to the electrical force f/sup( E/), the total force in the static case becomes identical to that deduced macroscopically by Helmholtz. The analysis is extended to various time-dependent cases, and it is pointed out that Δf/sup( M/) essentially assumes its static value on time scales longer than T/sub c/, the relaxation time of the two-particle density, but is otherwise negligibly small. Thus Peierls's theory of the momentum of light is valid only for pulses much shorter than T/sub c/; the necessary correction due to Δf/sup( M/) in other cases is given and discussed
Cristofolini, Andrea; Neretti, Gabriele; Borghi, Carlo A.
2012-01-01
This work proposes an experimental analysis on the magneto hydro dynamic (MHD) interaction induced by a magnetic test body immersed into a hypersonic argon flow. The characteristic plasma parameters are measured. They are related to the voltages arising in the Hall direction and to the variation of the fluid dynamic properties induced by the interaction. The tests have been performed in a hypersonic wind tunnel at Mach 6 and Mach 15. The plasma parameters are measured in the stagnation region in front of the nozzle of the wind tunnel and in the free stream region at the nozzle exit. The test body has a conical shape with the cone axis in the gas flow direction and the cone vertex against the flow. It is placed at the nozzle exit and is equipped with three permanent magnets. In the configuration adopted, the Faraday current flows in a closed loop completely immersed into the plasma of the shock layer. The electric field and the pressure variation due to MHD interaction have been measured on the test body walls. Microwave adsorption measurements have been used for the determination of the electron number density and the electron collision frequency. Continuum recombination radiation and line radiation emissions have been detected. The electron temperature has been determined by means of the spectroscopic data by using different methods. The electron number density has been also determined by means of the Stark broadening of H α and the H β lines. Optical imaging has been utilized to visualize the pattern of the electric current distribution in the shock layer around the test body. The experiments show a considerable effect of the electromagnetic forces produced by the MHD interaction acting on the plasma flow around the test body. A comparison of the experimental data with simulation results shows a good agreement.
Ohkubo, Shinji; Higashide, Tomomi; Takeda, Hisashi; Murotani, Eiji; Hayashi, Yasuhiko; Sugiyama, Kazuhisa
2012-01-01
To evaluate the relationship between macular ganglion cell complex (GCC) parameters and visual field (VF) parameters in chiasmal compression and the potential for GCC parameters in order to predict the short-term postsurgical VF. Twenty-three eyes of 12 patients with chiasmal compression and 33 control eyes were studied. All patients underwent transsphenoidal tumor resection. Before surgery a 3D scan of the macula was taken using spectral-domain optical coherence tomography. All patients underwent Humphrey 24-2 VF testing after surgery. Spearman's rank correlation coefficients were used to evaluate the relationship between the GCC parameters and VF parameters [mean deviation (MD), pattern standard deviation]. Coefficients of determination (R2) were calculated using linear regression. Average thickness in the patients was significantly thinner than that of controls. Average thickness, global loss volume and focal loss volume (FLV) significantly correlated with the MD. We observed the greatest R2 between FLV and MD. Examining the macular GCC was useful for evaluating structural damage in patients with chiasmal compression. Preoperative GCC parameters, especially FLV, may be useful in predicting visual function following surgical decompression of chiasmal compression.
MacDermaid, Christopher M., E-mail: chris.macdermaid@temple.edu; Klein, Michael L.; Fiorin, Giacomo, E-mail: giacomo.fiorin@temple.edu [Institute for Computational Molecular Science, Temple University, 1925 North 12th Street, Philadelphia, Pennsylvania 19122-1801 (United States); Kashyap, Hemant K. [Department of Chemistry, Indian Institute of Technology Delhi, Hauz Khas, New Delhi 110016 (India); DeVane, Russell H. [Modeling and Simulation, Corporate Research and Development, The Procter and Gamble Company, West Chester, Ohio 45069 (United States); Shinoda, Wataru [Department of Applied Chemistry, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8603 (Japan); Klauda, Jeffery B. [Department of Chemical and Biomolecular Engineering, University of Maryland, College Park, Maryland 20742 (United States)
2015-12-28
The architecture of a biological membrane hinges upon the fundamental fact that its properties are determined by more than the sum of its individual components. Studies on model membranes have shown the need to characterize in molecular detail how properties such as thickness, fluidity, and macroscopic bending rigidity are regulated by the interactions between individual molecules in a non-trivial fashion. Simulation-based approaches are invaluable to this purpose but are typically limited to short sampling times and model systems that are often smaller than the required properties. To alleviate both limitations, the use of coarse-grained (CG) models is nowadays an established computational strategy. We here present a new CG force field for cholesterol, which was developed by using measured properties of small molecules, and can be used in combination with our previously developed force field for phospholipids. The new model performs with precision comparable to atomistic force fields in predicting the properties of cholesterol-rich phospholipid bilayers, including area per lipid, bilayer thickness, tail order parameter, increase in bending rigidity, and propensity to form liquid-ordered domains in ternary mixtures. We suggest the use of this model to quantify the impact of cholesterol on macroscopic properties and on microscopic phenomena involving localization and trafficking of lipids and proteins on cellular membranes.
Sherkunov, Yury
2018-03-01
We study theoretically the van der Waals interaction between two atoms out of equilibrium with an isotropic electromagnetic field. We demonstrate that at large interatomic separations, the van der Waals forces are resonant, spatially oscillating, and nonreciprocal due to resonance absorption and emission of virtual photons. We suggest that the van der Waals forces can be controlled and manipulated by tuning the spectrum of artificially created random light.
Combination Rules for Morse-Based van der Waals Force Fields.
Yang, Li; Sun, Lei; Deng, Wei-Qiao
2018-02-15
In traditional force fields (FFs), van der Waals interactions have been usually described by the Lennard-Jones potentials. Conventional combination rules for the parameters of van der Waals (VDW) cross-termed interactions were developed for the Lennard-Jones based FFs. Here, we report that the Morse potentials were a better function to describe VDW interactions calculated by highly precise quantum mechanics methods. A new set of combination rules was developed for Morse-based FFs, in which VDW interactions were described by Morse potentials. The new set of combination rules has been verified by comparing the second virial coefficients of 11 noble gas mixtures. For all of the mixed binaries considered in this work, the combination rules work very well and are superior to all three other existing sets of combination rules reported in the literature. We further used the Morse-based FF by using the combination rules to simulate the adsorption isotherms of CH 4 at 298 K in four covalent-organic frameworks (COFs). The overall agreement is great, which supports the further applications of this new set of combination rules in more realistic simulation systems.
Determination of a silane intermolecular force field potential model from an ab initio calculation
Li, Arvin Huang-Te; Chao, Sheng D.; Chang, Chien-Cheng
2010-01-01
Intermolecular interaction potentials of the silane dimer in 12 orientations have been calculated by using the Hartree-Fock (HF) self-consistent theory and the second-order Moeller-Plesset (MP2) perturbation theory. We employed basis sets from Pople's medium-size basis sets [up to 6-311++G(3df, 3pd)] and Dunning's correlation consistent basis sets (up to the triply augmented correlation-consistent polarized valence quadruple-zeta basis set). We found that the minimum energy orientations were the G and H conformers. We have suggested that the Si-H attractions, the central silicon atom size, and electronegativity play essential roles in weakly binding of a silane dimer. The calculated MP2 potential data were employed to parametrize a five-site force field for molecular simulations. The Si-Si, Si-H, and H-H interaction parameters in a pairwise-additive, site-site potential model for silane molecules were regressed from the ab initio energies.
The Röntgen interaction and forces on dipoles in time-modulated optical fields
Sonnleitner, Matthias; Barnett, Stephen M.
2017-12-01
The Röntgen term is an often neglected contribution to the interaction between an atom and an electromagnetic field in the electric dipole approximation. In this work we discuss how this interaction term leads to a difference between the kinetic and canonical momentum of an atom which, in turn, leads to surprising radiation forces acting on the atom. We use a number of examples to explore the main features of this interaction, namely forces acting against the expected dipole force or accelerations perpendicular to the beam propagation axis.
Jain, Maulik; Andersen, Ole Baltazar; Dall, Jørgen
2013-01-01
The project deals with sea surface height and gravity field determination in open ocean using Cryosat-2 LRM data. A three parameter model is being used to find the retracking offset for sea surface height determination. The estimates from the three parameter model are further improved upon by using...... a two parameter model. The sea surface heights thus obtained are used to develop sea surface height anomalies which are further processed to give gravity fields. Retracker performance evaluation is done using sea surface height anomaly and gravity field anomaly....
Magnetohydrodynamic Modeling of Solar Coronal Dynamics with an Initial Non-force-free Magnetic Field
Prasad, A.; Bhattacharyya, R.; Kumar, Sanjay [Udaipur Solar Observatory, Physical Research Laboratory, Dewali, Bari Road, Udaipur-313001 (India)
2017-05-01
The magnetic fields in the solar corona are generally neither force-free nor axisymmetric and have complex dynamics that are difficult to characterize. Here we simulate the topological evolution of solar coronal magnetic field lines (MFLs) using a magnetohydrodynamic model. The simulation is initialized with a non-axisymmetric non-force-free magnetic field that best correlates with the observed vector magnetograms of solar active regions (ARs). To focus on these ideas, simulations are performed for the flaring AR 11283 noted for its complexity and well-documented dynamics. The simulated dynamics develops as the initial Lorentz force pushes the plasma and facilitates successive magnetic reconnections at the two X-type null lines present in the initial field. Importantly, the simulation allows for the spontaneous development of mass flow, unique among contemporary works, that preferentially reconnects field lines at one of the X-type null lines. Consequently, a flux rope consisting of low-lying twisted MFLs, which approximately traces the major polarity inversion line, undergoes an asymmetric monotonic rise. The rise is attributed to a reduction in the magnetic tension force at the region overlying the rope, resulting from the reconnection. A monotonic rise of the rope is in conformity with the standard scenario of flares. Importantly, the simulated dynamics leads to bifurcations of the flux rope, which, being akin to the observed filament bifurcation in AR 11283, establishes the appropriateness of the initial field in describing ARs.
Free energy simulations with the AMOEBA polarizable force field and metadynamics on GPU platform.
Peng, Xiangda; Zhang, Yuebin; Chu, Huiying; Li, Guohui
2016-03-05
The free energy calculation library PLUMED has been incorporated into the OpenMM simulation toolkit, with the purpose to perform enhanced sampling MD simulations using the AMOEBA polarizable force field on GPU platform. Two examples, (I) the free energy profile of water pair separation (II) alanine dipeptide dihedral angle free energy surface in explicit solvent, are provided here to demonstrate the accuracy and efficiency of our implementation. The converged free energy profiles could be obtained within an affordable MD simulation time when the AMOEBA polarizable force field is employed. Moreover, the free energy surfaces estimated using the AMOEBA polarizable force field are in agreement with those calculated from experimental data and ab initio methods. Hence, the implementation in this work is reliable and would be utilized to study more complicated biological phenomena in both an accurate and efficient way. © 2015 Wiley Periodicals, Inc. © 2015 Wiley Periodicals, Inc.
A levitation force and magnetic field distribution measurement system in three dimensions
Yang, W.M.; Chao, X.X.; Shu, Z.B.; Zhu, S.H.; Wu, X.L.; Bian, X.B.; Liu, P.
2006-01-01
A levitation force and magnetic field distribution measurement system in three dimension has been designed and constructed, which can be used for the levitation force measurement between a superconductor and a magnet, or magnet to magnet in three dimensions; and for the measurement of magnetic field distribution in three dimensions according to your need in space. It can also give out the dynamical changing result of magnetic field density with time during levitation force measurement. If we change the sensor of the detector of the measurement system, it also can be used for other kinds of measurement of physical properties. It is a good device for the measurement of magnetic properties of materials. In addition the device can also be used to work at carving in three dimensions
ANLIZE: a molecular mechanics force field visualization tool and its application to 18-crown-6.
Stolworthy, L D; Shirts, R B
1997-03-01
We describe a software tool that allows one to visualize and analyze the importance of each individual steric interaction in a molecular mechanics force field. ANLIZE is presently implemented for the Dreiding force field for use with the Cerius2 software package, but could be implemented in any molecular mechanics package with a graphical user interface. ANLIZE calculates individual interactions in the force field, sorts them by size, and displays them in several ways from a menu of choices. This allows the user to scan through selected interactions to visualize which interactions are the primary determinants of preferred conformations. The features of ANLIZE are illustrated using 18-crown-6 as an example, and the factors governing conformational preference in 18-crown-6 are demonstrated. Users of molecular mechanics packages are encouraged to demand this functionality from commercial software producers.
Reactive Force Field for Liquid Hydrazoic Acid with Applications to Detonation Chemistry
Furman, David; Dubnikova, Faina; van Duin, Adri; Zeiri, Yehuda; Kosloff, Ronnie
The development of a reactive force field (ReaxFF formalism) for Hydrazoic acid (HN3), a highly sensitive liquid energetic material, is reported. The force field accurately reproduces results of density functional theory (DFT) calculations. The quality and performance of the force field are examined by detailed comparison with DFT calculations related to uni, bi and trimolecular thermal decomposition routes. Reactive molecular dynamics (RMD) simulations are performed to reveal the initial chemical events governing the detonation chemistry of liquid HN3. The outcome of these simulations compares very well with recent results of tight-binding DFT molecular dynamics and thermodynamic calculations. Based on our RMD simulations, predictions were made for the activation energies and volumes in a broad range of temperatures and initial material compressions. Work Supported by The Center of Excellence for Explosives Detection, Mitigation and Response, Department of Homeland Security.
Magnetic field sensor based on the Ampere's force using dual-polarization DBR fiber laser
Yao, Shuang; Zhang, Yang; Guan, Baiou
2015-08-01
A novel magnetic field sensor using distributed Bragg reflector (DBR) fiber laser by Ampere's force effect is proposed and experimentally demonstrated. The key sensing element, that is the dual-polarization DBR fiber laser, is fixed on the middle part of two copper plates which carry the current. Ampere's force is applied onto the coppers due to an external magnetic field generated by a DC solenoid. Thus, the lateral force from the coppers is converted to a corresponding beat frequency signal shift produced by the DBR laser. The electric current sensing is also realized by the same configuration and same principle simultaneously in an intuitive manner. Good agreement between the theory calculation and the experimental results is obtained, which shows a good linearity. This sensor's sensitivity to the magnetic field and to the electric current finally reaches ~258.92 kHz/mT and ~1.08727 MHz/A, respectively.
Tahmasbi, Vahid; Ghoreishi, Majid; Zolfaghari, Mojtaba
2017-11-01
The bone drilling process is very prominent in orthopedic surgeries and in the repair of bone fractures. It is also very common in dentistry and bone sampling operations. Due to the complexity of bone and the sensitivity of the process, bone drilling is one of the most important and sensitive processes in biomedical engineering. Orthopedic surgeries can be improved using robotic systems and mechatronic tools. The most crucial problem during drilling is an unwanted increase in process temperature (higher than 47 °C), which causes thermal osteonecrosis or cell death and local burning of the bone tissue. Moreover, imposing higher forces to the bone may lead to breaking or cracking and consequently cause serious damage. In this study, a mathematical second-order linear regression model as a function of tool drilling speed, feed rate, tool diameter, and their effective interactions is introduced to predict temperature and force during the bone drilling process. This model can determine the maximum speed of surgery that remains within an acceptable temperature range. Moreover, for the first time, using designed experiments, the bone drilling process was modeled, and the drilling speed, feed rate, and tool diameter were optimized. Then, using response surface methodology and applying a multi-objective optimization, drilling force was minimized to sustain an acceptable temperature range without damaging the bone or the surrounding tissue. In addition, for the first time, Sobol statistical sensitivity analysis is used to ascertain the effect of process input parameters on process temperature and force. The results show that among all effective input parameters, tool rotational speed, feed rate, and tool diameter have the highest influence on process temperature and force, respectively. The behavior of each output parameters with variation in each input parameter is further investigated. Finally, a multi-objective optimization has been performed considering all the
Tommasino, Paolo; Campolo, Domenico
2017-02-03
In this work, we address human-like motor planning in redundant manipulators. Specifically, we want to capture postural synergies such as Donders' law, experimentally observed in humans during kinematically redundant tasks, and infer a minimal set of parameters to implement similar postural synergies in a kinematic model. For the model itself, although the focus of this paper is to solve redundancy by implementing postural strategies derived from experimental data, we also want to ensure that such postural control strategies do not interfere with other possible forms of motion control (in the task-space), i.e. solving the posture/movement problem. The redundancy problem is framed as a constrained optimization problem, traditionally solved via the method of Lagrange multipliers. The posture/movement problem can be tackled via the separation principle which, derived from experimental evidence, posits that the brain processes static torques (i.e. posture-dependent, such as gravitational torques) separately from dynamic torques (i.e. velocity-dependent). The separation principle has traditionally been applied at a joint torque level. Our main contribution is to apply the separation principle to Lagrange multipliers, which act as task-space force fields, leading to a task-space separation principle. In this way, we can separate postural control (implementing Donders' law) from various types of tasks-space movement planners. As an example, the proposed framework is applied to the (redundant) task of pointing with the human wrist. Nonlinear inverse optimization (NIO) is used to fit the model parameters and to capture motor strategies displayed by six human subjects during pointing tasks. The novelty of our NIO approach is that (i) the fitted motor strategy, rather than raw data, is used to filter and down-sample human behaviours; (ii) our framework is used to efficiently simulate model behaviour iteratively, until it converges towards the experimental human strategies.
Mockler, E. M.; Chun, K. P.; Sapriza-Azuri, G.; Bruen, M.; Wheater, H. S.
2016-11-01
Predictions of river flow dynamics provide vital information for many aspects of water management including water resource planning, climate adaptation, and flood and drought assessments. Many of the subjective choices that modellers make including model and criteria selection can have a significant impact on the magnitude and distribution of the output uncertainty. Hydrological modellers are tasked with understanding and minimising the uncertainty surrounding streamflow predictions before communicating the overall uncertainty to decision makers. Parameter uncertainty in conceptual rainfall-runoff models has been widely investigated, and model structural uncertainty and forcing data have been receiving increasing attention. This study aimed to assess uncertainties in streamflow predictions due to forcing data and the identification of behavioural parameter sets in 31 Irish catchments. By combining stochastic rainfall ensembles and multiple parameter sets for three conceptual rainfall-runoff models, an analysis of variance model was used to decompose the total uncertainty in streamflow simulations into contributions from (i) forcing data, (ii) identification of model parameters and (iii) interactions between the two. The analysis illustrates that, for our subjective choices, hydrological model selection had a greater contribution to overall uncertainty, while performance criteria selection influenced the relative intra-annual uncertainties in streamflow predictions. Uncertainties in streamflow predictions due to the method of determining parameters were relatively lower for wetter catchments, and more evenly distributed throughout the year when the Nash-Sutcliffe Efficiency of logarithmic values of flow (lnNSE) was the evaluation criterion.
Shrivastava, Akash; Mohanty, A. R.
2018-03-01
This paper proposes a model-based method to estimate single plane unbalance parameters (amplitude and phase angle) in a rotor using Kalman filter and recursive least square based input force estimation technique. Kalman filter based input force estimation technique requires state-space model and response measurements. A modified system equivalent reduction expansion process (SEREP) technique is employed to obtain a reduced-order model of the rotor system so that limited response measurements can be used. The method is demonstrated using numerical simulations on a rotor-disk-bearing system. Results are presented for different measurement sets including displacement, velocity, and rotational response. Effects of measurement noise level, filter parameters (process noise covariance and forgetting factor), and modeling error are also presented and it is observed that the unbalance parameter estimation is robust with respect to measurement noise.
Explicit polarization: a quantum mechanical framework for developing next generation force fields.
Gao, Jiali; Truhlar, Donald G; Wang, Yingjie; Mazack, Michael J M; Löffler, Patrick; Provorse, Makenzie R; Rehak, Pavel
2014-09-16
Conspectus Molecular mechanical force fields have been successfully used to model condensed-phase and biological systems for a half century. By means of careful parametrization, such classical force fields can be used to provide useful interpretations of experimental findings and predictions of certain properties. Yet, there is a need to further improve computational accuracy for the quantitative prediction of biomolecular interactions and to model properties that depend on the wave functions and not just the energy terms. A new strategy called explicit polarization (X-Pol) has been developed to construct the potential energy surface and wave functions for macromolecular and liquid-phase simulations on the basis of quantum mechanics rather than only using quantum mechanical results to fit analytic force fields. In this spirit, this approach is called a quantum mechanical force field (QMFF). X-Pol is a general fragment method for electronic structure calculations based on the partition of a condensed-phase or macromolecular system into subsystems ("fragments") to achieve computational efficiency. Here, intrafragment energy and the mutual electronic polarization of interfragment interactions are treated explicitly using quantum mechanics. X-Pol can be used as a general, multilevel electronic structure model for macromolecular systems, and it can also serve as a new-generation force field. As a quantum chemical model, a variational many-body (VMB) expansion approach is used to systematically improve interfragment interactions, including exchange repulsion, charge delocalization, dispersion, and other correlation energies. As a quantum mechanical force field, these energy terms are approximated by empirical functions in the spirit of conventional molecular mechanics. This Account first reviews the formulation of X-Pol, in the full variationally correct version, in the faster embedded version, and with systematic many-body improvements. We discuss illustrative examples
Examination of forced unsteady separated flow fields on a rotating wind turbine blade
Huyer, S [Univ. of Colorado, Boulder, CO (US)
1993-04-01
The wind turbine industry faces many problems regarding the construction of efficient and predictable wind turbine machines. Steady state, two-dimensional wind tunnel data are generally used to predict aerodynamic loads on wind turbine blades. Preliminary experimental evidence indicates that some of the underlying fluid dynamic phenomena could be attributed to dynamic stall, or more specifically to generation of forced unsteady separated flow fields. A collaborative research effort between the University of Colorado and the National Renewable Energy Laboratory was conducted to systematically categorize the local and global effects of three- dimensional forced unsteady flow fields.
G.B. Camilo
2015-01-01
Full Text Available The aims of this study were to evaluate the forced oscillation technique (FOT and pulmonary densitovolumetry in acromegalic patients and to examine the correlations between these findings. In this cross-sectional study, 29 non-smoking acromegalic patients and 17 paired controls were subjected to the FOT and quantification of lung volume using multidetector computed tomography (Q-MDCT. Compared with the controls, the acromegalic patients had a higher value for resonance frequency [15.3 (10.9-19.7 vs 11.4 (9.05-17.6 Hz, P=0.023] and a lower value for mean reactance [0.32 (0.21-0.64 vs 0.49 (0.34-0.96 cm H2O/L/s2, P=0.005]. In inspiratory Q-MDCT, the acromegalic patients had higher percentages of total lung volume (TLV for nonaerated and poorly aerated areas [0.42% (0.30-0.51% vs 0.25% (0.20-0.32%, P=0.039 and 3.25% (2.48-3.46% vs 1.70% (1.45-2.15%, P=0.001, respectively]. Furthermore, the acromegalic patients had higher values for total lung mass in both inspiratory and expiratory Q-MDCT [821 (635-923 vs 696 (599-769 g, P=0.021 and 844 (650-945 vs 637 (536-736 g, P=0.009, respectively]. In inspiratory Q-MDCT, TLV showed significant correlations with all FOT parameters. The TLV of hyperaerated areas showed significant correlations with intercept resistance (rs=−0.602, P<0.001 and mean resistance (rs=−0.580, P<0.001. These data showed that acromegalic patients have increased amounts of lung tissue as well as nonaerated and poorly aerated areas. Functionally, there was a loss of homogeneity of the respiratory system. Moreover, there were correlations between the structural and functional findings of the respiratory system, consistent with the pathophysiology of the disease.
Nonequilibrium forces between atoms and dielectrics mediated by a quantum field
Behunin, Ryan O.; Hu, Bei-Lok
2011-01-01
In this paper we give a first principles microphysics derivation of the nonequilibrium forces between an atom, treated as a three-dimensional harmonic oscillator, and a bulk dielectric medium modeled as a continuous lattice of oscillators coupled to a reservoir. We assume no direct interaction between the atom and the medium but there exist mutual influences transmitted via a common electromagnetic field. By employing concepts and techniques of open quantum systems we introduce coarse-graining to the physical variables--the medium, the quantum field, and the atom's internal degrees of freedom, in that order--to extract their averaged effects from the lowest tier progressively to the top tier. The first tier of coarse-graining provides the averaged effect of the medium upon the field, quantified by a complex permittivity (in the frequency domain) describing the response of the dielectric to the field in addition to its back action on the field through a stochastic forcing term. The last tier of coarse-graining over the atom's internal degrees of freedom results in an equation of motion for the atom's center of mass from which we can derive the force on the atom. Our nonequilibrium formulation provides a fully dynamical description of the atom's motion including back-action effects from all other relevant variables concerned. In the long-time limit we recover the known results for the atom-dielectric force when the combined system is in equilibrium or in a nonequilibrium stationary state.
Steady state models for filamentary plasma structures associated with force free magnetic fields
Marklund, G.
1978-05-01
This paper presents a model for filamentary plasma structures associated with force-free magnetic fields. A homogenous electric field parallel to the symmetry axis of the magnetic field is assumed. Under the influence of these fields, the plasma will drift radially inwards resulting in an accumulation of plasma in the central region. We assume recombination losses to keep the central plasma density at a finite value, and the recombined plasma i.e. the neutrals to diffuse radially outwards. Plasma density and some neutral gas density distributions for a steady state situation are calculated for various cases
Correlation between two parameters of mice behaviour in the open field test
Stojanović, Nikola M.; Ranđelović, Pavle J.; Radulović, Niko S.
2017-01-01
The open field test is being used extensively for the determination of different aspects of animal behaviour for over seventy years. The correlation between different behavioural parameters obtained in this test, although previously studied, is still debatable. Thus, we aimed to analyze and correlate behaviour scores to estimate the importance of individual parameters in this type of experiment. The open field test was performed on male BALB/c mice treated with either saline (10 ml/kg) or dia...
Guo, Y.; Ding, M. D.; Liu, Y.; Sun, X. D.; DeRosa, M. L.; Wiegelmann, T.
2012-01-01
We test a nonlinear force-free field (NLFFF) optimization code in spherical geometry using an analytical solution from Low and Lou. Several tests are run, ranging from idealized cases where exact vector field data are provided on all boundaries, to cases where noisy vector data are provided on only the lower boundary (approximating the solar problem). Analytical tests also show that the NLFFF code in the spherical geometry performs better than that in the Cartesian one when the field of view of the bottom boundary is large, say, 20° × 20°. Additionally, we apply the NLFFF model to an active region observed by the Helioseismic and Magnetic Imager on board the Solar Dynamics Observatory (SDO) both before and after an M8.7 flare. For each observation time, we initialize the models using potential field source surface (PFSS) extrapolations based on either a synoptic chart or a flux-dispersal model, and compare the resulting NLFFF models. The results show that NLFFF extrapolations using the flux-dispersal model as the boundary condition have slightly lower, therefore better, force-free, and divergence-free metrics, and contain larger free magnetic energy. By comparing the extrapolated magnetic field lines with the extreme ultraviolet (EUV) observations by the Atmospheric Imaging Assembly on board SDO, we find that the NLFFF performs better than the PFSS not only for the core field of the flare productive region, but also for large EUV loops higher than 50 Mm.
Alexandru Capatina
2017-09-01
Full Text Available This article presents an original conceptual framework for the strategic management of intellectual capital assets in software development companies. The framework is based on Lewin's Force Field Analysis. The framework makes it possible to assess software company managers’ opinions regarding the way driving and restraining forces affect the pillars of intellectual capital. The capacity to adapt to change is vital for companies in knowledge-intensive industries. Accordingly, this study examined a sample of 74 Romanian software development companies. The aim was to help companies benefit from managing the driving and restraining forces acting upon the pillars of intellectual capital (human, structural, and relational. The effects of the driving forces, quantified by PathMaker software's Force Field Tool, were observed to be greater than the restraining forces for each pillar of intellectual capital. This paper contributes by showing the explanatory power of this framework. The framework thus offers a tool that helps managers drive change in their organizations through effective intellectual capital management. Furthermore, this article describes how to encourage the implementation of changes that create value for software development companies.
Recent advances toward a general purpose linear-scaling quantum force field.
Giese, Timothy J; Huang, Ming; Chen, Haoyuan; York, Darrin M
2014-09-16
Conspectus There is need in the molecular simulation community to develop new quantum mechanical (QM) methods that can be routinely applied to the simulation of large molecular systems in complex, heterogeneous condensed phase environments. Although conventional methods, such as the hybrid quantum mechanical/molecular mechanical (QM/MM) method, are adequate for many problems, there remain other applications that demand a fully quantum mechanical approach. QM methods are generally required in applications that involve changes in electronic structure, such as when chemical bond formation or cleavage occurs, when molecules respond to one another through polarization or charge transfer, or when matter interacts with electromagnetic fields. A full QM treatment, rather than QM/MM, is necessary when these features present themselves over a wide spatial range that, in some cases, may span the entire system. Specific examples include the study of catalytic events that involve delocalized changes in chemical bonds, charge transfer, or extensive polarization of the macromolecular environment; drug discovery applications, where the wide range of nonstandard residues and protonation states are challenging to model with purely empirical MM force fields; and the interpretation of spectroscopic observables. Unfortunately, the enormous computational cost of conventional QM methods limit their practical application to small systems. Linear-scaling electronic structure methods (LSQMs) make possible the calculation of large systems but are still too computationally intensive to be applied with the degree of configurational sampling often required to make meaningful comparison with experiment. In this work, we present advances in the development of a quantum mechanical force field (QMFF) suitable for application to biological macromolecules and condensed phase simulations. QMFFs leverage the benefits provided by the LSQM and QM/MM approaches to produce a fully QM method that is able to
Sturrock, P. A.; Antiochos, S. K.; Klinchuk, J. A.; Roumeliotis, G.
1994-01-01
It is known from computer calculations that if a force-free magnetic field configuration is stressed progressively by footpoint displacements, the configuration expands and approaches the open configuration with the same surface flux distribution and the energy of the field increases progressively. For configurations of translationalsymmetry, it has been found empirically that the energy tends asymptotically to a certain functional form. It is here shown that analysis of a simple model of the asymptotic form of force-free fields of translational symmetry leads to and therefore justifies this functional form. According to this model, the field evolves in a well-behaved manner with no indication of instability or loss of equilibrium.
Pietropolli Charmet, Andrea; Cornaton, Yann
2018-05-01
This work presents an investigation of the theoretical predictions yielded by anharmonic force fields having the cubic and quartic force constants are computed analytically by means of density functional theory (DFT) using the recursive scheme developed by M. Ringholm et al. (J. Comput. Chem. 35 (2014) 622). Different functionals (namely B3LYP, PBE, PBE0 and PW86x) and basis sets were used for calculating the anharmonic vibrational spectra of two halomethanes. The benchmark analysis carried out demonstrates the reliability and overall good performances offered by hybrid approaches, where the harmonic data obtained at the coupled cluster with single and double excitations level of theory augmented by a perturbational estimate of the effects of connected triple excitations, CCSD(T), are combined with the fully analytic higher order force constants yielded by DFT functionals. These methods lead to reliable and computationally affordable calculations of anharmonic vibrational spectra with an accuracy comparable to that yielded by hybrid force fields having the anharmonic force fields computed at second order Møller-Plesset perturbation theory (MP2) level of theory using numerical differentiation but without the corresponding potential issues related to computational costs and numerical errors.
Teodorescu, C; Young, W C; Swan, G W S; Ellis, R F; Hassam, A B; Romero-Talamas, C A
2010-08-20
Interferometric density measurements in plasmas rotating in shaped, open magnetic fields demonstrate strong confinement of plasma parallel to the magnetic field, with density drops of more than a factor of 10. Taken together with spectroscopic measurements of supersonic E × B rotation of sonic Mach 2, these measurements are in agreement with ideal MHD theory which predicts large parallel pressure drops balanced by centrifugal forces in supersonically rotating plasmas.
Force field inside the void in complex plasmas under microgravity conditions
Kretschmer, M.; Khrapak, S.A.; Zhdanov, S.K.; Thomas, H.M.; Morfill, G.E.; Fortov, V.E.; Lipaev, A.M.; Molotkov, V.I.; Ivanov, A.I.; Turin, M.V.
2005-01-01
Observations of complex plasmas under microgravity conditions onboard the International Space Station performed with the Plasma-Kristall experiment-Nefedov facility are reported. A weak instability of the boundary between the central void (region free of microparticles) and the microparticle cloud is observed at low gas pressures. The instability leads to periodic injections of a relatively small number of particles into the void region (by analogy this effect is called the 'trampoline effect'). The trajectories of injected particles are analyzed providing information on the force field inside the void. The experimental results are compared with theory which assumes that the most important forces inside the void are the electric and the ion drag forces. Good agreement is found clearly indicating that under conditions investigated the void formation is caused by the ion drag force
Tadesse, T.; Wiegelmann, T.; Gosain, S.; MacNeice, P.; Pevtsov, A. A.
2014-01-01
Context. The magnetic field permeating the solar atmosphere is generally thought to provide the energy for much of the activity seen in the solar corona, such as flares, coronal mass ejections (CMEs), etc. To overcome the unavailability of coronal magnetic field measurements, photospheric magnetic field vector data can be used to reconstruct the coronal field. Currently, there are several modelling techniques being used to calculate three-dimensional field lines into the solar atmosphere. Aims. For the first time, synoptic maps of a photospheric-vector magnetic field synthesized from the vector spectromagnetograph (VSM) on Synoptic Optical Long-term Investigations of the Sun (SOLIS) are used to model the coronal magnetic field and estimate free magnetic energy in the global scale. The free energy (i.e., the energy in excess of the potential field energy) is one of the main indicators used in space weather forecasts to predict the eruptivity of active regions. Methods. We solve the nonlinear force-free field equations using an optimization principle in spherical geometry. The resulting threedimensional magnetic fields are used to estimate the magnetic free energy content E(sub free) = E(sub nlfff) - E(sub pot), which is the difference of the magnetic energies between the nonpotential field and the potential field in the global solar corona. For comparison, we overlay the extrapolated magnetic field lines with the extreme ultraviolet (EUV) observations by the atmospheric imaging assembly (AIA) on board the Solar Dynamics Observatory (SDO). Results. For a single Carrington rotation 2121, we find that the global nonlinear force-free field (NLFFF) magnetic energy density is 10.3% higher than the potential one. Most of this free energy is located in active regions.
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
Lee, M.W.; Meuwly, M.
2013-01-01
The evaluation of hydration free energies is a sensitive test to assess force fields used in atomistic simulations. We showed recently that the vibrational relaxation times, 1D- and 2D-infrared spectroscopies for CN(-) in water can be quantitatively described from molecular dynamics (MD) simulations with multipolar force fields and slightly enlarged van der Waals radii for the C- and N-atoms. To validate such an approach, the present work investigates the solvation free energy of cyanide in water using MD simulations with accurate multipolar electrostatics. It is found that larger van der Waals radii are indeed necessary to obtain results close to the experimental values when a multipolar force field is used. For CN(-), the van der Waals ranges refined in our previous work yield hydration free energy between -72.0 and -77.2 kcal mol(-1), which is in excellent agreement with the experimental data. In addition to the cyanide ion, we also study the hydroxide ion to show that the method used here is readily applicable to similar systems. Hydration free energies are found to sensitively depend on the intermolecular interactions, while bonded interactions are less important, as expected. We also investigate in the present work the possibility of applying the multipolar force field in scoring trajectories generated using computationally inexpensive methods, which should be useful in broader parametrization studies with reduced computational resources, as scoring is much faster than the generation of the trajectories.
Atomic force and scanning near-field optical microscopy study of carbocyanine dye J-aggregates
Prokhorov, V.V.; Petrova, M.G.; Kovaleva, Natalia; Demikhov, E.I.
2014-01-01
Roč. 10, č. 5 (2014), s. 700-704 ISSN 1573-4137 Institutional support: RVO:68378271 Keywords : carbocyanine dye * elementary fibri * high-resolution atomic force microscopy * J-aggregate * probe microscopy * scanning near-field optical microscopy Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.096, year: 2014
Three-dimensional computation of magnetic fields and Lorentz forces of an LHC dipole magnet
Daum, C.; Avest, D. ter
1989-07-01
Magnetic fields and Lorentz forces of an LHC dipole magnet are calculated using the method of image currents to represent the effect of the iron shield. The calculation is performed for coils of finite length using a parametrization for coil heads of constant perimeter. A comparison with calculations based on POISSON and TOSCA is made. (author). 5 refs.; 31 figs.; 6 tabs
Adaptation of multi-joint balance coordination to whole body force fields
Engelhart, Denise; Schouten, Alfred Christiaan; Pasma, Jantsje; Aarts, Ronald G.K.M.; Pasma, J.; Meskers, Carel; Maier, Andrea; van der Kooij, Herman
2014-01-01
Background and aim: The ankles and the hips play an important role in standing balance. Multi-joint coordination adapts with task, the magnitude and type of disturbance [1]. Arm studies show that postural responses are highly dependent on externally applied force fields [2]. Our aim is to study how
Force-field dependence of the conformational properties of ,-dimethoxypolyethylene glycol
Winger, Moritz; de Vries, Alex H.; van Gunsteren, Wilfred F.
2009-01-01
A molecular dynamics (MD) study of ,-dimethoxypolyethylene glycol has been carried out under various conditions with respect to solvent composition, ionic strength, chain length, force field and temperature. A previous MD study on a 15-mer of polyethyleneglycol (PEG) suggested a helical equilibrium
Edge effects on forces and magnetic fields produced by a conductor moving past a magnet
Mulcahy, T.M.; Hull, J.R.; Almer, J.D. (Argonne National Lab., IL (United States)); Rossing, T.D. (Northern Illinois Univ., De Kalb, IL (United States))
1992-01-01
Experiments have been performed to further understand the forces acting on magnets moving along and over the edge of a continuous conducting sheet and to produce a comprehensive data set for the validation of analysis methods. Mapping the magnetic field gives information about the eddy currents induced in the conductor, which agrees with numerical calculations.
Edge effects on forces and magnetic fields produced by a conductor moving past a magnet
Mulcahy, T.M.; Hull, J.R.; Almer, J.D. [Argonne National Lab., IL (United States); Rossing, T.D. [Northern Illinois Univ., De Kalb, IL (United States)
1992-04-01
Experiments have been performed to further understand the forces acting on magnets moving along and over the edge of a continuous conducting sheet and to produce a comprehensive data set for the validation of analysis methods. Mapping the magnetic field gives information about the eddy currents induced in the conductor, which agrees with numerical calculations.
An Energy Conservative Ray-Tracing Method With a Time Interpolation of the Force Field
Yao, Jin [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
2015-02-10
A new algorithm that constructs a continuous force field interpolated in time is proposed for resolving existing difficulties in numerical methods for ray-tracing. This new method has improved accuracy, but with the same degree of algebraic complexity compared to Kaisers method.
Mason, Elisa
1999-01-01
Describes the evolution of refugee and forced migration studies, identifies factors that render it a challenging field to research, and highlights a variety of Internet-based and other electronic resources that can be used to locate monographs, periodicals, grey literature, and current information. Provides a bibliography of reference materials in…
Nezbeda, Ivo; Moučka, F.; Smith, W.R.
2016-01-01
Roč. 114, č. 11 (2016), s. 1665-1690 ISSN 0026-8976 R&D Projects: GA ČR GA15-19542S Grant - others:NSERC(CA) OGP1041 Institutional support: RVO:67985858 Keywords : force fields * chemical potentials * aqueous electrolytes Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.870, year: 2016
Gravitomagnetic Field of the Universe and Coriolis Force on the Rotating Earth
Veto, B.
2011-01-01
The Machian effect of distant masses of the universe in the frame of reference of the rotating Earth is demonstrated using the gravitomagnetic approach of general relativity. This effect appears in the form of a gravitomagnetic Lorentz force acting on moving bodies on the Earth. The gravitomagnetic field of the universe--deduced from a simple…
A verification of quantum field theory – measurement of Casimir force
journal of. Feb. & Mar. 2001 physics pp. 239–243. A verification of quantum field theory ... minum coated a sphere and flat plate using an atomic force microscope. ... where R is the radius of curvature of the spherical surface. The finite .... sured by AFM) of 60% Au/40% Pd, to form a nonreactive and conductive top layer. For.
Calculation of magnetic field and electromagnetic forces in MHD superconducting magnets
Martinelli, G.; Morini, A.; Moisio, M.F.
1992-01-01
The realization of a superconducting prototype magnet for MHD energy conversion is under development in Italy. Electromechanical industries and University research groups are involved in the project. The paper deals with analytical methods developed at the Department of Electrical Engineering of Padova University for calculating magnetic field and electromagnetic forces in MHD superconducting magnets and utilized in the preliminary design of the prototype
A. A. Sukhotsky
2014-01-01
Full Text Available The paper describes development of the methodology for optimization of parameters for an additional operating force mechanism in a device for pneumo-centrifugal machining of glass balls. Specific feature in manufacturing glass balls for micro-optics in accordance with technological process for obtaining ball-shaped workpieces is grinding and polishing of spherical surface in a free state. In this case component billets of future balls are made in the form of cubes and the billets are given preliminary a form of ball with the help of rough grinding. An advanced method for obtaining ball-shaped work-pieces from brittle materials is a pneumocentrifugal machining. This method presupposes an application of two conic rings with abrasive working surfaces which are set coaxially with large diameters to each other and the billets are rolled along these rings. Rotation of the billets is conveyed by means of pressure medium.The present devices for pneumo-centrifugal machining are suitable for obtaining balls up to 6 mm. Machining of the work-pieces with full spherical surfaces and large diameter is non-productive due to impossibility to ensure a sufficient force on the billet in the working zone. For this reason the paper proposes a modified device where an additional force on the machined billet is created by upper working disc that is making a reciprocating motion along an axis of abrasive conic rings. The motion is realized with the help of a cylindrical camshaft mechanism in the form of a ring with a profile working end face and the purpose of present paper is to optimize parameters of the proposed device.The paper presents expressions for calculation of constitutive parameters of the additional operating force mechanism including parameters of loading element motion, main dimensions of the additional operating force mechanism and parameters of a profile element in the additional operating force mechanism.Investigation method is a mathematical
Kovacic, Ivana
2009-01-01
An analytical approach to determine the approximate solution for the periodic motion of non-conservative oscillators with a fractional-order restoring force and slowly varying parameters is presented. The solution has the form of the first-order differential equation for the amplitude and phase of motion. The method used is based on the combination of the Krylov-Bogoliubov method with Hamilton's variational principle with the uncommutative rule for the variation of velocity. The conservative systems with slowly varying parameters are also considered. The corresponding adiabatic invariant is obtained. Two examples are given to illustrate derived theoretical results.
Effects of wide step walking on swing phase hip muscle forces and spatio-temporal gait parameters.
Bajelan, Soheil; Nagano, Hanatsu; Sparrow, Tony; Begg, Rezaul K
2017-07-01
Human walking can be viewed essentially as a continuum of anterior balance loss followed by a step that re-stabilizes balance. To secure balance an extended base of support can be assistive but healthy young adults tend to walk with relatively narrower steps compared to vulnerable populations (e.g. older adults and patients). It was, therefore, hypothesized that wide step walking may enhance dynamic balance at the cost of disturbed optimum coupling of muscle functions, leading to additional muscle work and associated reduction of gait economy. Young healthy adults may select relatively narrow steps for a more efficient gait. The current study focused on the effects of wide step walking on hip abductor and adductor muscles and spatio-temporal gait parameters. To this end, lower body kinematic data and ground reaction forces were obtained using an Optotrak motion capture system and AMTI force plates, respectively, while AnyBody software was employed for muscle force simulation. A single step of four healthy young male adults was captured during preferred walking and wide step walking. Based on preferred walking data, two parallel lines were drawn on the walkway to indicate 50% larger step width and participants targeted the lines with their heels as they walked. In addition to step width that defined walking conditions, other spatio-temporal gait parameters including step length, double support time and single support time were obtained. Average hip muscle forces during swing were modeled. Results showed that in wide step walking step length increased, Gluteus Minimus muscles were more active while Gracilis and Adductor Longus revealed considerably reduced forces. In conclusion, greater use of abductors and loss of adductor forces were found in wide step walking. Further validation is needed in future studies involving older adults and other pathological populations.
Vector electric field measurement via position-modulated Kelvin probe force microscopy
Dwyer, Ryan P.; Smieska, Louisa M.; Tirmzi, Ali Moeed; Marohn, John A.
2017-10-01
High-quality spatially resolved measurements of electric fields are critical to understanding charge injection, charge transport, and charge trapping in semiconducting materials. Here, we report a variation of frequency-modulated Kelvin probe force microscopy that enables spatially resolved measurements of the electric field. We measure electric field components along multiple directions simultaneously by employing position modulation and lock-in detection in addition to numeric differentiation of the surface potential. We demonstrate the technique by recording linescans of the in-plane electric field vector in the vicinity of a patch of trapped charge in a 2,7-diphenyl[1]benzothieno[3,2-b][1]benzothiophene (DPh-BTBT) organic field-effect transistor. This technique is simple to implement and should be especially useful for studying electric fields in spatially inhomogeneous samples like organic transistors and photovoltaic blends.
Calculation of electromagnetic fields and forces in coil systems of arbitrary geometry
Sackett, S.J.
1975-01-01
A computer program, EFFI, is described which calculates the electric and magnetic fields due to an arbitrary spatial distribution of current-carrying circular loops, circular arcs, and straight lines. The electric field is assumed to arise solely from the time variation of the magnetic field, and the magnetic field due to the changing electric field is assumed to be negligible. In addition, the conductor bundle elements (loops, arcs, lines) are assumed to be absent. Electric and magnetic flux lines and magnetic forces and inductances are also calculated by the program. The algorithm used in the code, which is based on a combination of direct and numerical integration using the Biot-Savart law, is discussed. The methods used to maintain accuracy in calculating fields within the conductor bundle, in particular, are detailed. Several examples are then presented to illustrate the input and output features as well as the accuracy obtained and the running time required
Moh'd A. Al-Nimr
2004-06-01
Full Text Available Magnetic field effect on local entropy generation due to steady two-dimensional laminar forced convection flow past a horizontal plate was numerically investigated. This study was focused on the entropy generation characteristics and its dependency on various dimensionless parameters. The effect of various dimensionless parameters, such as Hartmann number (Ha, Eckert number (Ec, Prandtl number (Pr, Joule heating parameter (R and the free stream temperature parameter (ÃŽÂ¸Ã¢ÂˆÂž on the entropy generation characteristics is analyzed. The dimensionless governing equations in Cartesian coordinate were solved by an implicit finite difference technique. The solutions were carried out for Ha2=0.5-3, Ec=0.01-0.05, Pr=1-5 and ÃŽÂ¸Ã¢ÂˆÂž=1.1-2.5. It was found that, the entropy generation increased with increasing Ha, Ec and R. While, increasing the free stream temperature parameter, and Prandtl number tend to decrease the local entropy generation.
Can, Ibrahim
2017-01-01
The purpose of this study was to compare power, velocity and force parameters during loaded squat jump (SJ) exercise in the handball and arm wrestling players. In accordance with this purpose, ten arm wrestling athletes from the Turkish National Team (age: 20,7 ± 3,05 years; height: 175,2 ± 5,55 cm; weight: 71,7 ± 8,17 kg) who had ranks in…
Suliga M.
2017-12-01
Full Text Available The paper analyzes force parameters in the process of multistage drawing of steel wires in conventional and hydrodynamic dies. The drawing process of the wire rod with a diameter of 5.5 mm for wires with a diameter of 1.70 mm was performed in 12 drafts with the usage of the multistage drawbench Koch KGT with the speed range of 5-25 m/s.
Optimization of Process Parameters of Edge Robotic Deburring with Force Control
Burghardt A.
2016-12-01
Full Text Available The issues addressed in the paper present a part of the scientific research conducted within the framework of the automation of the aircraft engine part manufacturing processes. The results of the research presented in the article provided information in which tolerances while using a robotic control station with the option of force control we can make edge deburring.
Optimization of Process Parameters of Edge Robotic Deburring with Force Control
Burghardt, A.; Szybicki, D.; Kurc, K.; Muszyńska, M.
2016-12-01
The issues addressed in the paper present a part of the scientific research conducted within the framework of the automation of the aircraft engine part manufacturing processes. The results of the research presented in the article provided information in which tolerances while using a robotic control station with the option of force control we can make edge deburring.
Force fields of charged particles in micro-nanofluidic preconcentration systems
Gong, Lingyan; Ouyang, Wei; Li, Zirui; Han, Jongyoon
2017-12-01
Electrokinetic concentration devices based on the ion concentration polarization (ICP) phenomenon have drawn much attention due to their simple setup, high enrichment factor, and easy integration with many subsequent processes, such as separation, reaction, and extraction etc. Despite significant progress in the experimental research, fundamental understanding and detailed modeling of the preconcentration systems is still lacking. The mechanism of the electrokinetic trapping of charged particles is currently limited to the force balance analysis between the electric force and fluid drag force in an over-simplified one-dimensional (1D) model, which misses many signatures of the actual system. This letter studies the particle trapping phenomena that are not explainable in the 1D model through the calculation of the two-dimensional (2D) force fields. The trapping of charged particles is shown to significantly distort the electric field and fluid flow pattern, which in turn leads to the different trapping behaviors of particles of different sizes. The mechanisms behind the protrusions and instability of the focused band, which are important factors determining overall preconcentration efficiency, are revealed through analyzing the rotating fluxes of particles in the vicinity of the ion-selective membrane. The differences in the enrichment factors of differently sized particles are understood through the interplay between the electric force and convective fluid flow. These results provide insights into the electrokinetic concentration effect, which could facilitate the design and optimization of ICP-based preconcentration systems.
Self-consistent Optomechanical Dynamics and Radiation Forces in Thermal Light Fields
Sonnleitner, M.
2014-01-01
We discuss two different aspects of the mechanical interaction between neutral matter and electromagnetic radiation.The first part addresses the complex dynamics of an elastic dielectric deformed by optical forces. To do so we use a one-dimensional model describing the medium by an array of beam splitters such that the interaction with the incident waves can be described with a transfer-matrix approach. Since the force on each individual beam splitter is known we thus obtain the correct volumetric force density inside the medium. Sending a light field through an initially homogeneous dielectric then results in density modulations which in turn alter the optical properties of this medium.The second part is concerned with mechanical light-effects on atoms in thermal radiation fields. At hand of a generic setup of an atom interacting with a hot sphere emitting blackbody radiation we show that the emerging gradient force may surpass gravity by several orders of magnitude. The strength of the repulsive scattering force strongly depends on the spectrum of the involved atoms and can be neglected in some setups. A special emphasis lies on possible implications on astrophysical scenarios where the interactions between heated dust and atoms, molecules or nanoparticles are of crucial interest. (author) [de
Interaction between benzenedithiolate and gold: Classical force field for chemical bonding
Leng, Yongsheng; Krstić, Predrag S.; Wells, Jack C.; Cummings, Peter T.; Dean, David J.
2005-06-01
We have constructed a group of classical potentials based on ab initio density-functional theory (DFT) calculations to describe the chemical bonding between benzenedithiolate (BDT) molecule and gold atoms, including bond stretching, bond angle bending, and dihedral angle torsion involved at the interface between the molecule and gold clusters. Three DFT functionals, local-density approximation (LDA), PBE0, and X3LYP, have been implemented to calculate single point energies (SPE) for a large number of molecular configurations of BDT-1, 2 Au complexes. The three DFT methods yield similar bonding curves. The variations of atomic charges from Mulliken population analysis within the molecule/metal complex versus different molecular configurations have been investigated in detail. We found that, except for bonded atoms in BDT-1, 2 Au complexes, the Mulliken partial charges of other atoms in BDT are quite stable, which significantly reduces the uncertainty in partial charge selections in classical molecular simulations. Molecular-dynamics (MD) simulations are performed to investigate the structure of BDT self-assembled monolayer (SAM) and the adsorption geometry of S adatoms on Au (111) surface. We found that the bond-stretching potential is the most dominant part in chemical bonding. Whereas the local bonding geometry of BDT molecular configuration may depend on the DFT functional used, the global packing structure of BDT SAM is quite independent of DFT functional, even though the uncertainty of some force-field parameters for chemical bonding can be as large as ˜100%. This indicates that the intermolecular interactions play a dominant role in determining the BDT SAMs global packing structure.
Stem breakage of salt marsh vegetation under wave forcing: A field and model study
Vuik, Vincent; Suh Heo, Hannah Y.; Zhu, Zhenchang; Borsje, Bas W.; Jonkman, Sebastiaan N.
2018-01-01
One of the services provided by coastal ecosystems is wave attenuation by vegetation, and subsequent reduction of wave loads on flood defense structures. Therefore, stability of vegetation under wave forcing is an important factor to consider. This paper presents a model which determines the wave load that plant stems can withstand before they break or fold. This occurs when wave-induced bending stresses exceed the flexural strength of stems. Flexural strength was determined by means of three-point-bending tests, which were carried out for two common salt marsh species: Spartina anglica (common cord-grass) and Scirpus maritimus (sea club-rush), at different stages in the seasonal cycle. Plant stability is expressed in terms of a critical orbital velocity, which combines factors that contribute to stability: high flexural strength, large stem diameter, low vegetation height, high flexibility and a low drag coefficient. In order to include stem breakage in the computation of wave attenuation by vegetation, the stem breakage model was implemented in a wave energy balance. A model parameter was calibrated so that the predicted stem breakage corresponded with the wave-induced loss of biomass that occurred in the field. The stability of Spartina is significantly higher than that of Scirpus, because of its higher strength, shorter stems, and greater flexibility. The model is validated by applying wave flume tests of Elymus athericus (sea couch), which produced reasonable results with regards to the threshold of folding and overall stem breakage percentage, despite the high flexibility of this species. Application of the stem breakage model will lead to a more realistic assessment of the role of vegetation for coastal protection.
A novel proof of the DFT formula for the interatomic force field of Molecular Dynamics
Morante, S.; Rossi, G.C.
2017-01-01
We give a novel and simple proof of the DFT expression for the interatomic force field that drives the motion of atoms in classical Molecular Dynamics, based on the observation that the ground state electronic energy, seen as a functional of the external potential, is the Legendre transform of the Hohenberg–Kohn functional, which in turn is a functional of the electronic density. We show in this way that the so-called Hellmann–Feynman analytical formula, currently used in numerical simulations, actually provides the exact expression of the interatomic force.
A novel proof of the DFT formula for the interatomic force field of Molecular Dynamics
Morante, S., E-mail: morante@roma2.infn.it [Dipartimento di Fisica, Università di Roma, “ Tor Vergata ”, INFN, Sezione di Roma 2, Via della Ricerca Scientifica - 00133 Roma (Italy); Rossi, G.C., E-mail: rossig@roma2.infn.it [Dipartimento di Fisica, Università di Roma, “ Tor Vergata ”, INFN, Sezione di Roma 2, Via della Ricerca Scientifica - 00133 Roma (Italy); Centro Fermi-Museo Storico della Fisica e Centro Studi e Ricerche E. Fermi, Compendio del Viminale, Piazza del Viminale 1, I-00184 Rome (Italy)
2017-02-15
We give a novel and simple proof of the DFT expression for the interatomic force field that drives the motion of atoms in classical Molecular Dynamics, based on the observation that the ground state electronic energy, seen as a functional of the external potential, is the Legendre transform of the Hohenberg–Kohn functional, which in turn is a functional of the electronic density. We show in this way that the so-called Hellmann–Feynman analytical formula, currently used in numerical simulations, actually provides the exact expression of the interatomic force.
Effect of initial material on the electrolytic parameters of field-effect transistors
Antonov, A.V.; Sinitsyn, V.N.; Fursov, V.V.
1978-01-01
The effect of initial material parameters upon the main electric characteristics of field transistors at room and optimum (170 deg C) temperatures is studied. For that purpose, the values of parasitic resistances rsub(s), specific resistances rho and steepness S of field transistors, depending on temperature and electrical conditions were measured. The output volt-ampere characteristics of the transistors at room and optimum temperatures are given. An analysis of the results obtained permits to conclude that there is an unambiguous relationship between rho and rsub(s). Impact ionization is shown to occur for field transistors with lower rho at lower drain voltage. When manufacturing field transistors designed for operation at low temperatures, one should remember that a minimum rho may restrict maximum possible steepness. When designing field transistors with optimum noise characteristics, one should variate not only such material parameters as mobility and carrier density, but also select optimum geometry
Analysis of force characteristics of a superconducting ball in a given magnetic field
Liu Jianhua, E-mail: liujianhua@mail.iee.ac.c [Institute of Electrical Engineering, Chinese Academy of Sciences, No. 6 Beiertiao, Zhongguancun, Beijing 100190 (China); Graduate School of the Chinese Academy of Sciences, Beijing 100049 (China); Wang Qiuliang; Yan Luguang [Institute of Electrical Engineering, Chinese Academy of Sciences, No. 6 Beiertiao, Zhongguancun, Beijing 100190 (China)
2009-07-01
The electromagnetic force characteristics along Z direction of a superconducting ball levitated by spherical coils with shaping blocks are calculated based on a semi-analytical method. The calculating results from the semi-analytical method are compared with the finite element analysis (FEA) method through a calculation example. The method can be applied to further analysis of dynamic characteristics and parameter optimization in the suspension system.
Estimation of Transport Parameters Using Forced Gradient Tracer Tests in Heterogeneous Aquifers
Illangasekare, Tissa
2003-01-01
.... The focus was on both reactive and sorptive parameters. The experimental component of the study was conducted in a three-dimensional, intermediate-scale test tank to obtain accurate data on the behavior of nonreactive and sorptive tracers...
Davari, Nazanin; Haghdani, Shokouh; Åstrand, Per-Olof
2015-01-01
A force field model for calculating local field factors, i.e. the linear response of the local electric field for example at a nucleus in a molecule with respect to an applied electric field, is discussed. It is based on a combined charge-transfer and point-dipole interaction model for the polarizability, and thereby it includes two physically distinct terms for describing electronic polarization: changes in atomic charges arising from transfer of charge between the atoms and atomic induced dipole moments. A time dependence is included both for the atomic charges and the atomic dipole moments and if they are assumed to oscillate with the same frequency as the applied electric field, a model for frequency-dependent properties are obtained. Furthermore, if a life-time of excited states are included, a model for the complex frequency-dependent polariability is obtained including also information about excited states and the absorption spectrum. We thus present a model for the frequency-dependent local field factors through the first molecular excitation energy. It is combined with molecular dynamics simulations of liquids where a large set of configurations are sampled and for which local field factors are calculated. We are normally not interested in the average of the local field factor but rather in configurations where it is as high as possible. In electrical insulation, we would like to avoid high local field factors to reduce the risk for electrical breakdown, whereas for example in surface-enhanced Raman spectroscopy, high local field factors are desired to give dramatically increased intensities
Lienard-Wiechert field as covariant dynamics of electric lines of force
Arutyunyan, S.G.
1989-01-01
The Lienard-Wiechert field of an arbitrarily moving charge is presented as a system of Lorentz-covariant moving electric lines of force. It is shown that the 4-vector describing these lines is written as a sum of the 4-vector of the charge and the isotropic 4-vector directed to the observation point. The motion of this 4-vector is described by the equation coinciding with the equation of motion for magnetic moment in external fields provided that the intrinsic magnetic moment is zero. By the system of lines that corresponds to the complete equation of magnetic moment in external fields the electromagnetic field is restored. It turned out that the spatial magnetic current proportional to the isotropic 4-vector directed to the observation point corresponds to this field. 8 refs
A NEW CODE FOR NONLINEAR FORCE-FREE FIELD EXTRAPOLATION OF THE GLOBAL CORONA
Jiang Chaowei; Feng Xueshang; Xiang Changqing
2012-01-01
Reliable measurements of the solar magnetic field are still restricted to the photosphere, and our present knowledge of the three-dimensional coronal magnetic field is largely based on extrapolations from photospheric magnetograms using physical models, e.g., the nonlinear force-free field (NLFFF) model that is usually adopted. Most of the currently available NLFFF codes have been developed with computational volume such as a Cartesian box or a spherical wedge, while a global full-sphere extrapolation is still under development. A high-performance global extrapolation code is in particular urgently needed considering that the Solar Dynamics Observatory can provide a full-disk magnetogram with resolution up to 4096 × 4096. In this work, we present a new parallelized code for global NLFFF extrapolation with the photosphere magnetogram as input. The method is based on the magnetohydrodynamics relaxation approach, the CESE-MHD numerical scheme, and a Yin-Yang spherical grid that is used to overcome the polar problems of the standard spherical grid. The code is validated by two full-sphere force-free solutions from Low and Lou's semi-analytic force-free field model. The code shows high accuracy and fast convergence, and can be ready for future practical application if combined with an adaptive mesh refinement technique.
Xu, Dong; Zhang, Yang
2012-07-01
Ab initio protein folding is one of the major unsolved problems in computational biology owing to the difficulties in force field design and conformational search. We developed a novel program, QUARK, for template-free protein structure prediction. Query sequences are first broken into fragments of 1-20 residues where multiple fragment structures are retrieved at each position from unrelated experimental structures. Full-length structure models are then assembled from fragments using replica-exchange Monte Carlo simulations, which are guided by a composite knowledge-based force field. A number of novel energy terms and Monte Carlo movements are introduced and the particular contributions to enhancing the efficiency of both force field and search engine are analyzed in detail. QUARK prediction procedure is depicted and tested on the structure modeling of 145 nonhomologous proteins. Although no global templates are used and all fragments from experimental structures with template modeling score >0.5 are excluded, QUARK can successfully construct 3D models of correct folds in one-third cases of short proteins up to 100 residues. In the ninth community-wide Critical Assessment of protein Structure Prediction experiment, QUARK server outperformed the second and third best servers by 18 and 47% based on the cumulative Z-score of global distance test-total scores in the FM category. Although ab initio protein folding remains a significant challenge, these data demonstrate new progress toward the solution of the most important problem in the field. Copyright © 2012 Wiley Periodicals, Inc.
Fano resonance of the ultrasensitve optical force excited by Gaussian evanescent field
Yang, Yang; Li, Jiafang; Li, Zhi-Yuan
2015-01-01
In this paper, we study the angle-dependent Fano-like optical force spectra of plasmonic Ag nanoparticles, which exhibit extraordinary transformation from Lorentzian resonance to Fano resonance when excited by a Gaussian evanescent wave. We systematically analyze the behavior of this asymmetric scattering induced optical force under different conditions and find that this Fano interference-induced force is ultrasensitive to the excitation wavelength, incident angle and particle size, as well as the core–shell configuration, which could be useful for wavelength- and angle-dependent size-selective optical manipulation. The origin of this Fano resonance is further identified as the interference between the two adjacent-order multipolar plasmonic modes excited in the Ag particle under the excitation of an inhomogeneously distributed evanescent field. (paper)
Sharma, Shashi, E-mail: shashisharma1984@gmail.com; Singh, Uaday; Katiyar, V.K.
2015-03-01
In this paper, the effect of external uniform magnetic field on flow parameters of both blood and magnetic particles is reported through a mathematical model using magnetohydrodynamics (MHD) approach. The fluid is acted upon by a varying pressure gradient and an external uniform magnetic field is applied perpendicular to the cylindrical tube. The governing nonlinear partial differential equations were solved numerically and found that flow parameters are affected by the influence of magnetic field. Further, artificial blood (75% water+25% Glycerol) along with iron oxide magnetic particles were prepared and transported into a glass tube with help of a peristaltic pump. The velocity of artificial blood along with magnetic particles was experimentally measured at different magnetic fields ranging from 100 to 600 mT. The model results show that the velocity of blood and magnetic particles is appreciably reduced under the influence of magnetic field, which is supported by our experimental results. - Highlights: • Effect of magnetic field on flow parameters of blood and magnetic particles is studied. • The velocity of blood and magnetic particles is appreciably reduced under a magnetic field. • Experimental results of the velocity of magnetic particles within blood support the mathematical model results.
Recommendations for the determination of migration parameters by field experiments (tracer tests)
Adam, C.
1989-01-01
The hydrogeologic review and assessment of candidate sites for nuclear power plants includes expertises on the potential subsurface migration of radionuclides in the event of accident conditions. To this end, knowledge of representative migration parameters is required. Detailed recommendations are given for determining such parameters by tracer field tests, for using standardized terminology in their practical conduct as well as for interpreting the data obtained. Also, mention has been made of recent work reported by other authors on this topic. 31 refs. (author)
A singular one-parameter family of solutions in cubic superstring field theory
Arroyo, E. Aldo [Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Santo André, 09210-170 São Paulo, SP (Brazil)
2016-05-03
Performing a gauge transformation of a simple identity-like solution of superstring field theory, we construct a one-parameter family of solutions, and by evaluating the energy associated to this family, we show that for most of the values of the parameter the solution represents the tachyon vacuum, except for two isolated singular points where the solution becomes the perturbative vacuum and the half brane solution.
C. Georgescu
2014-03-01
Full Text Available This study presents the influence of the normal force on the surface quality of the friction couple steel – polybutylene terephthalate (PBT + 10 % polytetrafluoroethylene (PTFE. There were calculated the average values of the amplitude and functional parameters, as obtained from investigating square areas on the wear tracks, with the help of a proposed methodology, for initial and tested surfaces generated on the blocks and on counterpart ring made of rolling bearing steel, for the following test conditions: three normal forces (F = 1 N, F = 2.5 N and F =5 N, three sliding speeds (v = 0.25 m/s, v = 0.50 m/s and v = 0.75 m/s and a sliding distance of L = 7500 m. The conclusion of the research study was that the tested normal force range has an insignificant influence on the surface quality for the tested materials and parameters. This friction couple could be recommended for variable conditions (speed and load in dry regimes.
Effects of temperature and electric field on order parameters in ferroelectric hexagonal manganites
Zhang, C. X.; Yang, K. L.; Jia, P.; Lin, H. L.; Li, C. F.; Lin, L.; Yan, Z. B.; Liu, J.-M.
2018-03-01
In Landau-Devonshire phase transition theory, the order parameter represents a unique property for a disorder-order transition at the critical temperature. Nevertheless, for a phase transition with more than one order parameter, such behaviors can be quite different and system-dependent in many cases. In this work, we investigate the temperature (T) and electric field (E) dependence of the two order parameters in improper ferroelectric hexagonal manganites, addressing the phase transition from the high-symmetry P63/mmc structure to the polar P63cm structure. It is revealed that the trimerization as the primary order parameter with two components: the trimerization amplitude Q and phase Φ, and the spontaneous polarization P emerging as the secondary order parameter exhibit quite different stability behaviors against various T and E. The critical exponents for the two parameters Q and P are 1/2 and 3/2, respectively. As temperature increases, the window for the electric field E enduring the trimerization state will shrink. An electric field will break the Z2 part of the Z2×Z3 symmetry. The present work may shed light on the complexity of the vortex-antivortex domain structure evolution near the phase transition temperature.
Abdoli, A; Mirzaee, I; Purmahmod, N; Anvari, A
2008-01-01
Among all active flow control methods, EHD, MHD and EMHD are the only methods which operate on the basis of body force induction on flow field. The EHD plasma actuator is the proper method which has been used in various flow control applications recently. In this paper, the effects of different body force fields on different domains have been studied for separation control on NACA 0021 and the results have been discussed. The airflow velocity has been assumed to be 35 m s -1 at a post-stall angle of attack of 23 deg. Three different domains have been used around the airfoil to investigate body forces with different strengths and directions and those which give the best result in separation control have been obtained for each domain. It has been shown that the results could be used for optimizing the plasma actuator by manipulating its electrode configuration. Two non-dimensional numbers, A b and D c , have been obtained and validated by different applied body forces. These numbers have been defined for plasma actuators to show their efficiency in different applications
Abdoli, A; Mirzaee, I; Purmahmod, N [Faculty of Engineering, Urmia University, Urmia (Iran, Islamic Republic of); Anvari, A [Department of Physics, Sharif University of Technology, Tehran (Iran, Islamic Republic of)], E-mail: ab.abdoli@gmail.com
2008-09-07
Among all active flow control methods, EHD, MHD and EMHD are the only methods which operate on the basis of body force induction on flow field. The EHD plasma actuator is the proper method which has been used in various flow control applications recently. In this paper, the effects of different body force fields on different domains have been studied for separation control on NACA 0021 and the results have been discussed. The airflow velocity has been assumed to be 35 m s{sup -1} at a post-stall angle of attack of 23 deg. Three different domains have been used around the airfoil to investigate body forces with different strengths and directions and those which give the best result in separation control have been obtained for each domain. It has been shown that the results could be used for optimizing the plasma actuator by manipulating its electrode configuration. Two non-dimensional numbers, A{sub b} and D{sub c}, have been obtained and validated by different applied body forces. These numbers have been defined for plasma actuators to show their efficiency in different applications.
Unsteady hydrodynamic forces acting on a hand and its flow field during sculling motion.
Takagi, Hideki; Shimada, Shohei; Miwa, Takahiro; Kudo, Shigetada; Sanders, Ross; Matsuuchi, Kazuo
2014-12-01
The goal of this research is to clarify the mechanism by which unsteady forces are generated during sculling by a skilled swimmer and thereby to contribute to improving propulsive techniques. We used particle image velocimetry (PIV) to acquire data on the kinematics of the hand during sculling, such as fluid forces and flow field. By investigating the correlations between these data, we expected to find a new propulsion mechanism. The experiment was performed in a flow-controlled water channel. The participant executed sculling motions to remain at a fixed position despite constant water flow. PIV was used to visualize the flow-field cross-section in the plane of hand motion. Moreover, the fluid forces acting on the hand were estimated from pressure distribution measurements performed on the hand and simultaneous three-dimensional motion analysis. By executing the sculling motion, a skilled swimmer produces large unsteady fluid forces when the leading-edge vortex occurs on the dorsal side of the hand and wake capture occurs on the palm side. By using a new approach, we observed interesting unsteady fluid phenomena similar to those of flying insects. The study indicates that it is essential for swimmers to fully exploit vortices. A better understanding of these phenomena might lead to an improvement in sculling techniques. Copyright © 2014 Elsevier B.V. All rights reserved.
Combined Docking with Classical Force Field and Quantum Chemical Semiempirical Method PM7
A. V. Sulimov
2017-01-01
Full Text Available Results of the combined use of the classical force field and the recent quantum chemical PM7 method for docking are presented. Initially the gridless docking of a flexible low molecular weight ligand into the rigid target protein is performed with the energy function calculated in the MMFF94 force field with implicit water solvent in the PCM model. Among several hundred thousand local minima, which are found in the docking procedure, about eight thousand lowest energy minima are chosen and then energies of these minima are recalculated with the recent quantum chemical semiempirical PM7 method. This procedure is applied to 16 test complexes with different proteins and ligands. For almost all test complexes such energy recalculation results in the global energy minimum configuration corresponding to the ligand pose near the native ligand position in the crystalized protein-ligand complex. A significant improvement of the ligand positioning accuracy comparing with MMFF94 energy calculations is demonstrated.
Combined Docking with Classical Force Field and Quantum Chemical Semiempirical Method PM7.
Sulimov, A V; Kutov, D C; Katkova, E V; Sulimov, V B
2017-01-01
Results of the combined use of the classical force field and the recent quantum chemical PM7 method for docking are presented. Initially the gridless docking of a flexible low molecular weight ligand into the rigid target protein is performed with the energy function calculated in the MMFF94 force field with implicit water solvent in the PCM model. Among several hundred thousand local minima, which are found in the docking procedure, about eight thousand lowest energy minima are chosen and then energies of these minima are recalculated with the recent quantum chemical semiempirical PM7 method. This procedure is applied to 16 test complexes with different proteins and ligands. For almost all test complexes such energy recalculation results in the global energy minimum configuration corresponding to the ligand pose near the native ligand position in the crystalized protein-ligand complex. A significant improvement of the ligand positioning accuracy comparing with MMFF94 energy calculations is demonstrated.
Kim, Seonah; Orendt, Anita M; Ferraro, Marta B; Facelli, Julio C
2009-10-01
This article describes the application of our distributed computing framework for crystal structure prediction (CSP) the modified genetic algorithms for crystal and cluster prediction (MGAC), to predict the crystal structure of flexible molecules using the general Amber force field (GAFF) and the CHARMM program. The MGAC distributed computing framework includes a series of tightly integrated computer programs for generating the molecule's force field, sampling crystal structures using a distributed parallel genetic algorithm and local energy minimization of the structures followed by the classifying, sorting, and archiving of the most relevant structures. Our results indicate that the method can consistently find the experimentally known crystal structures of flexible molecules, but the number of missing structures and poor ranking observed in some crystals show the need for further improvement of the potential. Copyright 2009 Wiley Periodicals, Inc.
Transferable Force Field for Metal–Organic Frameworks from First-Principles: BTW-FF
2014-01-01
We present an ab-initio derived force field to describe the structural and mechanical properties of metal–organic frameworks (or coordination polymers). The aim is a transferable interatomic potential that can be applied to MOFs regardless of metal or ligand identity. The initial parametrization set includes MOF-5, IRMOF-10, IRMOF-14, UiO-66, UiO-67, and HKUST-1. The force field describes the periodic crystal and considers effective atomic charges based on topological analysis of the Bloch states of the extended materials. Transferable potentials were developed for the four organic ligands comprising the test set and for the associated Cu, Zn, and Zr metal nodes. The predicted materials properties, including bulk moduli and vibrational frequencies, are in agreement with explicit density functional theory calculations. The modal heat capacity and lattice thermal expansion are also predicted. PMID:25574157
Schein, Perry; Ashcroft, Colby K; O'Dell, Dakota; Adam, Ian S; DiPaolo, Brian; Sabharwal, Manit; Shi, Ce; Hart, Robert; Earhart, Christopher; Erickson, David
2015-08-15
Nanoparticles are quickly becoming commonplace in many commercial and industrial products, ranging from cosmetics to pharmaceuticals to medical diagnostics. Predicting the stability of the engineered nanoparticles within these products a priori remains an important and difficult challenge. Here we describe our techniques for measuring the mechanical interactions between nanoparticles and surfaces using near-field light scattering. Particle-surface interfacial forces are measured by optically "pushing" a particle against a reference surface and observing its motion using scattered near-field light. Unlike atomic force microscopy, this technique is not limited by thermal noise, but instead takes advantage of it. The integrated waveguide and microfluidic architecture allow for high-throughput measurements of about 1000 particles per hour. We characterize the reproducibility of and experimental uncertainty in the measurements made using the NanoTweezer surface instrument. We report surface interaction studies on gold nanoparticles with 50 nm diameters, smaller than previously reported in the literature using similar techniques.
ATK-ForceField: a new generation molecular dynamics software package
Schneider, Julian; Hamaekers, Jan; Chill, Samuel T.; Smidstrup, Søren; Bulin, Johannes; Thesen, Ralph; Blom, Anders; Stokbro, Kurt
2017-12-01
ATK-ForceField is a software package for atomistic simulations using classical interatomic potentials. It is implemented as a part of the Atomistix ToolKit (ATK), which is a Python programming environment that makes it easy to create and analyze both standard and highly customized simulations. This paper will focus on the atomic interaction potentials, molecular dynamics, and geometry optimization features of the software, however, many more advanced modeling features are available. The implementation details of these algorithms and their computational performance will be shown. We present three illustrative examples of the types of calculations that are possible with ATK-ForceField: modeling thermal transport properties in a silicon germanium crystal, vapor deposition of selenium molecules on a selenium surface, and a simulation of creep in a copper polycrystal.
Zero mass field quantization and Kibble's long-range force criterion for the Goldstone theorem
Wright, S.H.
1981-01-01
The central theme of the dissertation is an investigation of the long-range force criterion used by Kibble in his discussion of the Goldstone Theorem. This investigation is broken up into the following sections: I. Introduction. Spontaneous symmetry breaking, the Goldstone Theorem and the conditions under which it holds are discussed. II. Massless Wave Expansions. In order to make explicit calculations of the operator commutators used in applying Kibble's criterion, it is necessary to work out the operator expansions for a massless field. Unusual results are obtained which include operators corresponding to classical macroscopic field modes. III. The Kibble Criterion for Simple Models Exhibiting Spontaneously Broken Symmetries. The results of the previous section are applied to simple models with spontaneously broken symmetries, namely, the real scalar massless field and the Goldstone model without gauge coupling. IV. The Higgs Mechanism in Classical Field Theory. It is shown that the Higgs Mechanism has a simple interpretation in terms of classical field theory, namely, that it arises from a derivative coupling term between the Goldstone fields and the gauge fields. V. The Higgs Mechanism and Kibble's Criterion. This section draws together the material discussed in sections II to IV. Explicit calculations are made to evaluate Kibble's criterion on a Goldstone-Higgs type of model in the Coulomb gauge. It is found, as expected, that the criterion is not met, but not for reasons relating to the range of the mediating force. By referring to the findings of sections III and IV, it is concluded that the common denominator underlying both the Higgs Mechanism and the failure of Kibble's criterion is a structural aspect of the field equations: derivative coupling between fields
Behaviour of the order parameter of the simple magnet in an external field
M.P.Kozlovskii
2005-01-01
Full Text Available The effect of a homogeneous external field on the three-dimensional uniaxial magnet behaviour near the critical point is investigated within the framework of the nonperturbative collective variables method using the ρ4 model. The research is carried out for the low-temperature region. The analytic explicit expressions for the free energy, average spin moment and susceptibility are obtained for weak and strong fields in comparison with the field value belonging to the pseudocritical line. The calculations are performed on the microscopic level without any adjusting parameters. It is established that the long-wave fluctuations of the order parameter play a crucial role in forming a crossover between the temperature-dependence and field-dependence critical behaviour of the system.
A Basic Experiment on Two-Dimensional Force of HTSC-Bulk in DC Magnetic-Field
吉田, 欣二郎; 松田, 茂雄; 松本, 洋和
2000-01-01
High temperature superconducting (HTSC) bulk can levitate stably on a track which consists of permanent magnets of the same polarity. This is because HTSC-bulk has a pinning force which keeps from vertical displacement due to the weight. We have proposed a new LSM theory which is based on an idea of considering the pinning force as synchronizing force in using armature travelling-magnetic-field instead of permanent magnets. However, the lift force enough to levitate the vehicle on the ground ...
Dissolved organic carbon--contaminant interaction descriptors found by 3D force field calculations.
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.
Force-free fields in the vicinity of a Reissner-Nordstroem black hole
Evangelidis, E.
1978-01-01
The behaviour of a force-free field has been studied in a Reissner-Nordstroem metric. An expansion in tensor harmonics of even-odd parity reduced the radial equations in a differential equation of the Sturm-Liouville system which was solved asymptotically in a conveniently defined space coordinate. Further, it has been possible to regularize the singular behaviour of the Reissner-Nordstroem metric at the event horizon and the modified metric to be given explicitly. (Auth.)
How well do force fields capture the strength of salt bridges in proteins?
Mustapha Carab Ahmed
2018-06-01
Full Text Available Salt bridges form between pairs of ionisable residues in close proximity and are important interactions in proteins. While salt bridges are known to be important both for protein stability, recognition and regulation, we still do not have fully accurate predictive models to assess the energetic contributions of salt bridges. Molecular dynamics simulation is one technique that may be used study the complex relationship between structure, solvation and energetics of salt bridges, but the accuracy of such simulations depends on the force field used. We have used NMR data on the B1 domain of protein G (GB1 to benchmark molecular dynamics simulations. Using enhanced sampling simulations, we calculated the free energy of forming a salt bridge for three possible lysine-carboxylate ionic interactions in GB1. The NMR experiments showed that these interactions are either not formed, or only very weakly formed, in solution. In contrast, we show that the stability of the salt bridges is overestimated, to different extents, in simulations of GB1 using seven out of eight commonly used combinations of fixed charge force fields and water models. We also find that the Amber ff15ipq force field gives rise to weaker salt bridges in good agreement with the NMR experiments. We conclude that many force fields appear to overstabilize these ionic interactions, and that further work may be needed to refine our ability to model quantitatively the stability of salt bridges through simulations. We also suggest that comparisons between NMR experiments and simulations will play a crucial role in furthering our understanding of this important interaction.
Coarse-graining polymers with the MARTINI force-field: polystyrene as a benchmark case
Rossi, G.; Monticelli, L.; Puisto, S. R.
2011-01-01
We hereby introduce a new hybrid thermodynamic-structural approach to the coarse-graining of polymers. The new model is developed within the framework of the MARTINI force-field (Marrink et al., J. Phys. Chem. B, 2007, 111, 7812), which uses mainly thermodynamic properties as targets...... of microseconds. Finally, we tested our model in dilute conditions. The collapse of the polymer chains in a bad solvent and the swelling in a good solvent could be reproduced....
Relativistic equation of the orbit of a particle in a arbitrary central force field
Aaron, Francisc D.
2005-01-01
The equation of the orbit of a relativistic particle moving in an arbitrary central force field is derived. Straightforward generalizations of well-known first and second order differential equations are given. It is pointed out that the relativistic equation of the orbit has the same form as in the non-relativistic case, the only changes consisting in the appearance of additional terms proportional to 1/c 2 in both potential and total energies. (author)
Hu, Yuan; Sinha, Sudipta Kumar; Patel, Sandeep
2014-10-16
Using the translocation of short, charged cationic oligo-arginine peptides (mono-, di-, and triarginine) from bulk aqueous solution into model DMPC bilayers, we explore the question of the similarity of thermodynamic and structural predictions obtained from molecular dynamics simulations using all-atom and Martini coarse-grain force fields. Specifically, we estimate potentials of mean force associated with translocation using standard all-atom (CHARMM36 lipid) and polarizable and nonpolarizable Martini force fields, as well as a series of modified Martini-based parameter sets. We find that we are able to reproduce qualitative features of potentials of mean force of single amino acid side chain analogues into model bilayers. In particular, modifications of peptide-water and peptide-membrane interactions allow prediction of free energy minima at the bilayer-water interface as obtained with all-atom force fields. In the case of oligo-arginine peptides, the modified parameter sets predict interfacial free energy minima as well as free energy barriers in almost quantitative agreement with all-atom force field based simulations. Interfacial free energy minima predicted by a modified coarse-grained parameter set are -2.51, -4.28, and -5.42 for mono-, di-, and triarginine; corresponding values from all-atom simulations are -0.83, -3.33, and -3.29, respectively, all in units of kcal/mol. We found that a stronger interaction between oligo-arginine and the membrane components and a weaker interaction between oligo-arginine and water are crucial for producing such minima in PMFs using the polarizable CG model. The difference between bulk aqueous and bilayer center states predicted by the modified coarse-grain force field are 11.71, 14.14, and 16.53 kcal/mol, and those by the all-atom model are 6.94, 8.64, and 12.80 kcal/mol; those are of almost the same order of magnitude. Our simulations also demonstrate a remarkable similarity in the structural aspects of the ensemble of
Universal enveloping algebras of Toda field theories and the light-cone asymmetry parameter
Itoyama, H.; Moxhay, P.
1990-01-01
The generators of the universal enveloping algebras in Toda field theories associated with Lie algebras are constructed. These form spectrum-generating algebras of the system which survive the constraints acting on the larger current algebra structure. It is found that the same generators fail to be a symmetry in the case of affine Toda field theory despite their close relationship with Mandelstam's soliton operators. We introduce the light-cone asymmetry parameter; its significance and utility are demonstrated. (orig.)
Magnetic field effects on electrical parameters of rf excited CO{sub 2} lasers
Tavassoli, S.H. [Laser Research Institute and Physics Department of Shahid Beheshti University, Evin, Tehran (Iran, Islamic Republic of)]. E-mail: h-tavassoli@cc.sbu.ac.ir; Latifi, H. [Laser Research Institute and Physics Department of Shahid Beheshti University, Evin, Tehran (Iran, Islamic Republic of)
2005-02-14
In the present Letter a rf excited CO{sub 2} laser embedded in an external, constant, and homogeneous magnetic field is considered. The magnetic field effects on some discharge parameters such as V-I characteristics, impedance of sheaths and positive column of plasma, intensity of visible emission from plasma and thickness of positive column are investigated. There is an increase in thickness of positive column and output power in presence of magnetic field. Magnetic field leads to an increase in the discharge voltage and impedance for lower current densities and a decrease for higher ones. There is a current density in which the magnetic field has no effects on discharge voltage and impedance. There are two peaks on intensity of visible emission from the discharge which at higher magnetic field are pushed out toward the electrodes.
The scaled-charge additive force field for amino acid based ionic liquids
Fileti, E. E.; Chaban, V. V.
2014-01-01
Ionic liquids (ILs) constitute an emerging research field. New ILs involve more and more organic and inorganic ions. Amino acid based ILs (AAILs) represent a specific interest due to their evolutional connection to proteins. We report a new non-polarizable force field (FF) for the eight AAILs...... comprising 1-ethyl-3-methylimidazolium cation and amino acid anions. The anions were obtained via deprotonation of carboxyl group. Specific cation-anion non-covalent interactions were taken into account by computing electrostatic potential for ion pairs. The van der Waals interactions were adopted from...
Baryonic forces and hyperons in nuclear matter from SU(3) chiral effective field theory
Petschauer, Stefan Karl
2016-02-12
In this work the baryon-baryon interaction is studied at next-to-leading order in SU(3) chiral effective field theory and applied to hyperon-nucleon scattering. The properties of hyperons in isospin-symmetric as well as asymmetric nuclear matter are calculated within the Bruecker-Hartree-Fock formalism. Moreover, the leading three-baryon interaction is derived and its low-energy constants are estimated from decuplet intermediate states. We conclude, that chiral effective field theory is a well-suited tool to describe the baryonic forces.
Mapping the Protein Fold Universe Using the CamTube Force Field in Molecular Dynamics Simulations.
Kukic, Predrag; Kannan, Arvind; Dijkstra, Maurits J J; Abeln, Sanne; Camilloni, Carlo; Vendruscolo, Michele
2015-10-01
It has been recently shown that the coarse-graining of the structures of polypeptide chains as self-avoiding tubes can provide an effective representation of the conformational space of proteins. In order to fully exploit the opportunities offered by such a 'tube model' approach, we present here a strategy to combine it with molecular dynamics simulations. This strategy is based on the incorporation of the 'CamTube' force field into the Gromacs molecular dynamics package. By considering the case of a 60-residue polyvaline chain, we show that CamTube molecular dynamics simulations can comprehensively explore the conformational space of proteins. We obtain this result by a 20 μs metadynamics simulation of the polyvaline chain that recapitulates the currently known protein fold universe. We further show that, if residue-specific interaction potentials are added to the CamTube force field, it is possible to fold a protein into a topology close to that of its native state. These results illustrate how the CamTube force field can be used to explore efficiently the universe of protein folds with good accuracy and very limited computational cost.
Mean-field Ohm's law and coaxial helicity injection in force-free plasmas
Weening, R. H.
2011-01-01
A theoretical analysis of steady-state coaxial helicity injection (CHI) in force-free plasmas is presented using a parallel mean-field Ohm's law that includes resistivity η and hyper-resistivity Λ terms. Using Boozer coordinates, a partial differential equation is derived for the time evolution of the mean-field poloidal magnetic flux, or magnetic Hamiltonian function, from the parallel mean-field Ohm's law. A general expression is obtained from the mean-field theory for the efficiency of CHI current drive in force-free plasmas. Inductances of internal energy, magnetic helicity, and poloidal magnetic flux are used to characterize axisymmetric plasma equilibria that have a model current profile. Using the model current profile, a method is suggested to determine the level of magnetohydrodynamic activity at the magnetic axis and the consequent deviation from the completely relaxed Taylor state. The mean-field Ohm's law model suggests that steady-state CHI can be viewed most simply as a boundary layer problem.
A Simple Model of Fields Including the Strong or Nuclear Force and a Cosmological Speculation
David L. Spencer
2016-10-01
Full Text Available Reexamining the assumptions underlying the General Theory of Relativity and calling an object's gravitational field its inertia, and acceleration simply resistance to that inertia, yields a simple field model where the potential (kinetic energy of a particle at rest is its capacity to move itself when its inertial field becomes imbalanced. The model then attributes electromagnetic and strong forces to the effects of changes in basic particle shape. Following up on the model's assumption that the relative intensity of a particle's gravitational field is always inversely related to its perceived volume and assuming that all black holes spin, may create the possibility of a cosmic rebound where a final spinning black hole ends with a new Big Bang.
Hosseini-Tabesh Behnaz
2015-01-01
Full Text Available Life table studies are essential tools for understanding population dynamics. The life table parameters of Aphis gossypii Glover (Hemiptera: Aphididae feeding on the host plant, Hibiscus syriacus L. were studied under laboratory (25±1°C and relative humidity of 65±5% and a photoperiod of 16L : 8D h and field conditions (23-43°C, and relative humidity of 27-95%. The data were analysed using the age-stage, two-sex life table theory. The life table studies were started with 50 and 40 nymphs in laboratory and field conditions, respectively. Under laboratory conditions, A. gossypii reared on H. syriacus had a higher survival rate, fecundity, and longevity than those reared under field conditions. When reared under field conditions, A. gossypii had a longer nymphal developmental time, shorter adult longevity, and lower fecundity than those reared under laboratory conditions. The intrinsic rate of increase (r, net reproductive rate (R0, and the finite rate of increase (λ under laboratory conditions, were higher than those obtained under field conditions. Nevertheless, there were no significant differences in the mean generation time T (days between field and laboratory conditions. In the present study, the results clearly showed that life table parameters of A. gossypii were significantly different under field and laboratory conditions. These results could help us to understand the A. gossypii population dynamics under field conditions. The results could also help us make better management decisions for economically important crops
Control parameters of the martian dune field positions at planetary scale: tests by the MCD
allemand, pascal
2016-04-01
The surface of Mars is occupied by more than 500 dunes fields mainly located inside impact craters of the south hemisphere and near the north polar cap. The questions of the activity of martian dunes and of the localization of the martian dune fields are not completely solved. It has been demonstrated recently by image observation and image correlation that some of these dune fields are clearly active. The sand flux of one of them has been even estimated. But there is no global view of the degree of activity of each the dune fields. (2)The topography of impact craters in which dune fields are localized is an important factor of their position. But there is no consensus of the effect of global atmospheric circulation on dune field localization. These two questions are addressed using the results of Mars Climate Database 5.2 (MCD) (Millour, 2015; Forget et al., 1999). The wind fields of the MCD have been first validated against the observations made on active dune fields. Using a classical transport law, the Drift Potential (DP) and the Relative Drift Potential (RDP) have been computed for each dune fields. A good correlation exists between the position of dune fields and specific values of these two parameters. The activity of each dune field is estimated from these parameters and tested on some examples by image observations. Finally a map of sand flow has been computed at the scale of the planet. This map shows that sand and dust is trapped in specific regions. These regions correspond to the area of dune field concentration.
Wang Zunjing; Deserno, Markus, E-mail: zwang@cmu.ed, E-mail: deserno@andrew.cmu.ed [Department of Physics, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, PA 15213 (United States)
2010-09-15
We study the lipid and phase transferability of our recently developed systematically coarse-grained solvent-free membrane model. The force field was explicitly parameterized to describe a fluid 1-palmitoyl-2-oleoyl-phosphatidylcholine (POPC) bilayer at 310 K with correct structure and area per lipid, while gaining at least three orders of magnitude in computational efficiency (see Wang and Deserno 2010 J. Phys. Chem. B 114 11207-20). Here, we show that exchanging CG tails, without any subsequent re-parameterization, creates reliable models of 1,2-dioleoylphosphatidylcholine (DOPC) and 1,2-dipalmitoylphosphatidylcholine (DPPC) lipids in terms of structure and area per lipid. Furthermore, all CG lipids undergo a liquid-gel transition upon cooling, with characteristics like those observed in experiments and all-atom simulations during phase transformation. These studies suggest a promising transferability of our force field parameters to different lipid species and thermodynamic state points, properties that are a prerequisite for even more complex systems, such as mixtures.
Wang Zunjing; Deserno, Markus
2010-01-01
We study the lipid and phase transferability of our recently developed systematically coarse-grained solvent-free membrane model. The force field was explicitly parameterized to describe a fluid 1-palmitoyl-2-oleoyl-phosphatidylcholine (POPC) bilayer at 310 K with correct structure and area per lipid, while gaining at least three orders of magnitude in computational efficiency (see Wang and Deserno 2010 J. Phys. Chem. B 114 11207-20). Here, we show that exchanging CG tails, without any subsequent re-parameterization, creates reliable models of 1,2-dioleoylphosphatidylcholine (DOPC) and 1,2-dipalmitoylphosphatidylcholine (DPPC) lipids in terms of structure and area per lipid. Furthermore, all CG lipids undergo a liquid-gel transition upon cooling, with characteristics like those observed in experiments and all-atom simulations during phase transformation. These studies suggest a promising transferability of our force field parameters to different lipid species and thermodynamic state points, properties that are a prerequisite for even more complex systems, such as mixtures.
Chengde Tong
2017-05-01
Full Text Available The axial-flux magnetic-field-modulated brushless double-rotor machine (MFM-BDRM is a possible alternative as a power-split device for hybrid electric vehicles (HEVs. However, the existence of large axial force may lead to assembly problems and rich inner air-gap harmonics could result in high PM loss and low efficiency. This paper proposes a novel axial-flux MFM-BDRM with improved PM rotor structure. 2-D analytical method to predict the magnetic-field distribution of the proposed MFM-BDRM is developed and the design procedure of the proposed machine is illustrated. The impact of key geometrical parameters on axial force and torque is investigated. To evaluate the advantage of the proposed machine, a comparison is made with a conventional one with respect to electromagnetic performances. Results show that the proposed machine is effective in reducing PM eddy loss and axial force by 60% and 35%, respectively.
Sahu, Neelesh Kumar; Andhare, Atul B.; Andhale, Sandip; Raju Abraham, Roja
2018-04-01
Present work deals with prediction of surface roughness using cutting parameters along with in-process measured cutting force and tool vibration (acceleration) during turning of Ti-6Al-4V with cubic boron nitride (CBN) inserts. Full factorial design is used for design of experiments using cutting speed, feed rate and depth of cut as design variables. Prediction model for surface roughness is developed using response surface methodology with cutting speed, feed rate, depth of cut, resultant cutting force and acceleration as control variables. Analysis of variance (ANOVA) is performed to find out significant terms in the model. Insignificant terms are removed after performing statistical test using backward elimination approach. Effect of each control variables on surface roughness is also studied. Correlation coefficient (R2 pred) of 99.4% shows that model correctly explains the experiment results and it behaves well even when adjustment is made in factors or new factors are added or eliminated. Validation of model is done with five fresh experiments and measured forces and acceleration values. Average absolute error between RSM model and experimental measured surface roughness is found to be 10.2%. Additionally, an artificial neural network model is also developed for prediction of surface roughness. The prediction results of modified regression model are compared with ANN. It is found that RSM model and ANN (average absolute error 7.5%) are predicting roughness with more than 90% accuracy. From the results obtained it is found that including cutting force and vibration for prediction of surface roughness gives better prediction than considering only cutting parameters. Also, ANN gives better prediction over RSM models.
Mohamed Bechir Ben Hamida
2015-10-01
Full Text Available The aim of this paper is to evaluate the magnitude of the external magnetic field to be applied to a horizontal mercury discharge lamp such that the Lorentz forces counterbalance buoyancy forces and the hot region of the arc remains centered inside the lamp with the variation of six parameters of the lamp such as the external temperature of the lamp, envelope thickness, convective loss, Interelectrodeslength, pressure and current supply pointing to the influence of the parameters to the compensating magnetic field value. To achieve this objective, a commercial numerical software “Comsol Multiphysics” is used to implement the model that solves the equations of mass, energy and momentum for laminar compressible flow combined with the Laplace equation for the plasma in a three dimensional.
Tensor Fermi liquid parameters in nuclear matter from chiral effective field theory
Holt, J. W.; Kaiser, N.; Whitehead, T. R.
2018-05-01
We compute from chiral two- and three-body forces the complete quasiparticle interaction in symmetric nuclear matter up to twice nuclear matter saturation density. Second-order perturbative contributions that account for Pauli blocking and medium polarization are included, allowing for an exploration of the full set of central and noncentral operator structures permitted by symmetries and the long-wavelength limit. At the Hartree-Fock level, the next-to-next-to-leading order three-nucleon force contributes to all noncentral interactions, and their strengths grow approximately linearly with the nucleon density up to that of saturated nuclear matter. Three-body forces are shown to enhance the already strong proton-neutron effective tensor interaction, while the corresponding like-particle tensor force remains small. We also find a large isovector cross-vector interaction but small center-of-mass tensor interactions in the isoscalar and isovector channels. The convergence of the expansion of the noncentral quasiparticle interaction in Landau parameters and Legendre polynomials is studied in detail.
Use of energy analysis to evaluate the parameters of wave fields
Soldatov, V.N.; Sinitsyn, Ye.S.
1984-01-01
Algorithms are proposed and studied for energy analysis of the wave fields. A comparative evaluation is made of the resolution of the energy analysis methods. A method is examined for automated processing of the energograms allowing a search for an estimate of the parameters with significant acceleration of the computer calculations and saving of its working storage by designing multipurpose algorithms of data processing.
Marching on in anything: solving electromagnetic field equations with a varying physical parameter
Tijhuis, A.G.; Zwamborn, A.P.M.; Smith, P.D.; Cloude, S.R.
2002-01-01
In this paper, we consider the determination of electromagnetic fields for a (large) number of values of a physical parameter. We restrict ourselves to the case where the linear system originates from one or more integral equations. We apply an iterative procedure based on the minimization of an
Aliev, B.N.; Leznov, A.N.
1989-01-01
A method to determine the solutions for principal chiral field (PCP) equation with the parameters depending on independent arguments for arbitrary semisimple algebra is worked out. Each solution depends on N(G)-r/2 arbitrary functions of independent arguments. Moreover, the number of derivatives of the arbitrary functions appearing in the solution distinguishes them, gathering them into series. 6 refs
The limiting behavior of the estimated parameters in a misspecified random field regression model
Dahl, Christian Møller; Qin, Yu
This paper examines the limiting properties of the estimated parameters in the random field regression model recently proposed by Hamilton (Econometrica, 2001). Though the model is parametric, it enjoys the flexibility of the nonparametric approach since it can approximate a large collection of n...
Geotechnical Parameters from Seismic Measurements: Two Field Examples from Egypt and Saudi Arabia
Khalil, Mohamed H.
2016-03-18
© 2016 EEGS. Geotechnical parameters were used to determine subsurface rock quality for construction purposes. We summarize the mathematical relationships used to calculate the geotechnical parameters from P- and S-wave velocities and density values. These relationships are applied to two field examples; the first is a regional seismic study in Egypt and the second is a 2-D seismic profile recorded in Saudi Arabia. Results from both field examples are used to determine the subsurface rock quality and locate zones that should be avoided during construction. We suggest combining all geotechnical parameters into one map using a normalized-weighted relation, which helps to locate the zones with high versus low rock quality for engineering purposes.
Savelyev, Alexey; MacKerell, Alexander D.
2015-01-01
In the present study we report on interactions of and competition between monovalent ions for two DNA sequences in MD simulations. Efforts included the development and validation of parameters for interactions among the first-group monovalent cations, Li+, Na+, K+ and Rb+, and DNA in the Drude polarizable and additive CHARMM36 force fields (FF). The optimization process targeted gas-phase QM interaction energies of various model compounds with ions and osmotic pressures of bulk electrolyte so...
A bidirectional brain-machine interface algorithm that approximates arbitrary force-fields.
Alessandro Vato
Full Text Available We examine bidirectional brain-machine interfaces that control external devices in a closed loop by decoding motor cortical activity to command the device and by encoding the state of the device by delivering electrical stimuli to sensory areas. Although it is possible to design this artificial sensory-motor interaction while maintaining two independent channels of communication, here we propose a rule that closes the loop between flows of sensory and motor information in a way that approximates a desired dynamical policy expressed as a field of forces acting upon the controlled external device. We previously developed a first implementation of this approach based on linear decoding of neural activity recorded from the motor cortex into a set of forces (a force field applied to a point mass, and on encoding of position of the point mass into patterns of electrical stimuli delivered to somatosensory areas. However, this previous algorithm had the limitation that it only worked in situations when the position-to-force map to be implemented is invertible. Here we overcome this limitation by developing a new non-linear form of the bidirectional interface that can approximate a virtually unlimited family of continuous fields. The new algorithm bases both the encoding of position information and the decoding of motor cortical activity on an explicit map between spike trains and the state space of the device computed with Multi-Dimensional-Scaling. We present a detailed computational analysis of the performance of the interface and a validation of its robustness by using synthetic neural responses in a simulated sensory-motor loop.
Investigation of shock compressed plasma parameters by interaction with magnetic field
Dudin, S. V.; Fortov, V. E.; Gryaznov, V. K.; Mintsev, V. B.; Shilkin, N. S.; Ushnurtsev, A. E.
1998-01-01
The Hall effect parameters in shock compressed air, helium and xenon have been estimated and results of experiments with air and helium plasma are presented. Explosively driven shock tubes were used for the generation of strong shock waves. To obtain magnetic field a solenoid was winded over the shock tube. Calculations of dense shock compressed plasma parameters were carried out to plan the experiments. In the experiments with the magnetic field of ∼5 T it was found, that air plasma slug was significantly heated by the whirlwind electrical field. The reflected shock waves technique was used in the experiments with helium. Results on measurements of electrical conductivity and electron concentration of helium are presented
The Influence of the Axial Magnetic Field Upon-the Coaxial Plasma Gun Parameters
El-Aragi, G.M.; EL-Demrdash, A.
2001-01-01
This study concerns with the influence of an applied axial magnetic field upon the electrical parameters of a coaxial plasma gun device. The experimental results are investigated with 0.5 KJ plasma gun device operated with argon gas at a pressure of 3.5 Torr. An axial time independent magnetic field with intensity of 550 G is introduced along the plasma current sheath axial region, within the annular space between the two coaxial electrodes. From the measurements of the discharge current I(t) and the voltage V(t), the electrical discharge parameters of the plasma gun device and the plasma current sheath implosion velocity are estimated, in normal mode of plasma gun operation and in the mode of presence external axial magnetic field. A comparison between these two modes is studied
Lubineau, Gilles
2009-05-16
The post-processing of experiments with nonuniform fields is still a challenge: the information is often much richer, but its interpretation for identification purposes is not straightforward. However, this is a very promising field of development because it would pave the way for the robust identification of multiple material parameters using only a small number of experiments. This paper presents a goal-oriented filtering technique in which data are combined into new output fields which are strongly correlated with specific quantities of interest (the material parameters to be identified). Thus, this combination, which is nonuniform in space, constitutes a filter of the experimental outputs, whose relevance is quantified by a quality function based on global variance analysis. Then, this filter is optimized using genetic algorithms. © 2009 Springer-Verlag.
Schein, Perry; Kang, Pilgyu; O'Dell, Dakota; Erickson, David
2015-02-11
Direct measurements of particle-surface interactions are important for characterizing the stability and behavior of colloidal and nanoparticle suspensions. Current techniques are limited in their ability to measure pico-Newton scale interaction forces on submicrometer particles due to signal detection limits and thermal noise. Here we present a new technique for making measurements in this regime, which we refer to as nanophotonic force microscopy. Using a photonic crystal resonator, we generate a strongly localized region of exponentially decaying, near-field light that allows us to confine small particles close to a surface. From the statistical distribution of the light intensity scattered by the particle we are able to map out the potential well of the trap and directly quantify the repulsive force between the nanoparticle and the surface. As shown in this Letter, our technique is not limited by thermal noise, and therefore, we are able to resolve interaction forces smaller than 1 pN on dielectric particles as small as 100 nm in diameter.
Schneider, Daniel; Schoof, Ephraim; Tschukin, Oleg; Reiter, Andreas; Herrmann, Christoph; Schwab, Felix; Selzer, Michael; Nestler, Britta
2018-03-01
Computational models based on the phase-field method have become an essential tool in material science and physics in order to investigate materials with complex microstructures. The models typically operate on a mesoscopic length scale resolving structural changes of the material and provide valuable information about the evolution of microstructures and mechanical property relations. For many interesting and important phenomena, such as martensitic phase transformation, mechanical driving forces play an important role in the evolution of microstructures. In order to investigate such physical processes, an accurate calculation of the stresses and the strain energy in the transition region is indispensable. We recall a multiphase-field elasticity model based on the force balance and the Hadamard jump condition at the interface. We show the quantitative characteristics of the model by comparing the stresses, strains and configurational forces with theoretical predictions in two-phase cases and with results from sharp interface calculations in a multiphase case. As an application, we choose the martensitic phase transformation process in multigrain systems and demonstrate the influence of the local homogenization scheme within the transition regions on the resulting microstructures.
Huangqiu Zhu
2015-05-01
Full Text Available Bearingless permanent magnet synchronous motors (BPMSMs, with all advantages of permanent magnet motors (PMSMs and magnetic bearings, have become an important research direction in the bearingless motor field. To realize a stable suspension for the BPMSM, accurate decoupling control between the electromagnetic torque and radial suspension force is indispensable. In this paper, a concise and reliable analysis method based on a magnetic field equivalent current is presented. By this analysis method, the operation principle is analyzed theoretically, and the necessary conditions to produce a stable radial suspension force are confirmed. In addition, mathematical models of the torque and radial suspension force are established which is verified by the finite element analysis (FEA software ANSYS. Finally, an experimental prototype of a 2-4 poles surface-mounted BPMSM is tested with the customized control strategy. The simulation and experimental results have shown that the motor has good rotation and suspension performance, and validated the accuracy of the proposed analysis method and the feasibility of the control strategy.
Theory and numerical calculation of the acoustic field exerted by eddy-current forces
Kawashima, K.
1976-01-01
The equations for calculating the acoustic field produced within a nonmagnetic metal by interaction of eddy currents with a static magnetic field were obtained on the assumptions (1) an ultrasonic wave is generated by the electromagentic force through classical and macroscopic phenomena; (2) the electric, magnetic, and elastic properties of the metal are linear, isotropic, and homogeneous throughout the metal, which occupies semi-infinite space; (3) the whole system is axially symmetric; and (4) eddy currents and elastic waves show a steady-state sinusoidal variation. The acoustic field produced by a specific electromagnetic ultrasonic transducer with axial symmetry was calculated numerically, and the results showed a well-defined ultrasonic wave beam, which was narrower than had been expected from the size of the transducer. (auth)
Vacuum energy and Casimir force in the presence of a dimensional parameter in the boundary condition
Lebedev, S.L.
2001-01-01
The Hamiltonian for a scalar field that satisfies the boundary condition -∂ n φ=(1/δ)φ must include a surface potential energy. The corresponding term in the Casimir energy E-tilde C proves to be a leading one when the dimension of the region is l ∼ δ. The energy E-tilde C does not involve arbitrariness associated with regularization and is an unambiguously determined function of the field mass m, the size l, and the penetration depth δ. The inclusion of the surface term is of importance for ensuring that the derivative -∂ E-tilde C /∂l is equal to the ll component of the vacuum energy-momentum tensor. The Casimir energy E-tilde C is related to its volume component E C by a Legendre transformation where the quantity conjugate to 1/δ is the product of the vacuum surface energy and δ. If δ is negative and if h-bar/mc> vertical bar δ vertical bar, there exists a critical value l=l c (δ) above which (l>l c ) the vacuum is unstable; if a self-interaction of the form φ 4 is taken into account, this will lead to a phase transition accompanied by the formation of a condensate of the field φ. If δ=+0 or ∞ and if the dimensionalities are even, it is possible to construct a vacuum energy-momentum tensor (not only energy) that is finite over the entire space. Specially chosen counterterms leave unchanged the analytic dependence of the vacuum energy on the dimensionality of space and the character of the coordinate dependence of the energy density for x>h-bar/mc
Techno-economic sensitivity study of heliostat field parameters for micro-gas turbine CSP
Landman, Willem A.; Gauché, Paul; Dinter, Frank; Myburgh, J. T.
2017-06-01
Concentrating solar power systems based on micro-gas turbines potentially offer numerous benefits should they become commercially viable. Heliostat fields for such systems have unique requirements in that the number of heliostats and the focal ratios are typically much lower than conventional central receiver systems. This paper presents a techno-economic sensitivity study of heliostat field parameters for a micro-gas turbine central receiver system. A 100 kWe minitower system is considered for the base case and a one-at-a-time strategy is used to investigate parameter sensitivities. Increasing heliostat focal ratios are found to have significant optical performance benefits due to both a reduction in astigmatic aberrations and a reduction in the number of facet focal lengths required; confirming the hypothesis that smaller heliostats offer a techno-economic advantage. Fixed Horizontal Axis tracking mechanism is shown to outperform the conventional Azimuth Zenith tracking mechanism in high density heliostat fields. Although several improvements to heliostat field performance are discussed, the capex fraction of the heliostat field for such system is shown to be almost half that of a conventional central receiver system and optimum utilization of the higher capex components, namely; the receiver and turbine subsystems, are more rewarding than that of the heliostat field.
Esser, Michael, E-mail: michael.esser@med.uni-tuebingen.de; Schneeweiß, Sven, E-mail: sven.schneeweiss@med.uni-tuebingen.de; Kolb, Manuel, E-mail: manuel.kolb@med.uni-tuebingen.de; Kurucay, Mustafa, E-mail: mustafa.kurucay@med.uni-tuebingen.de; Ruff, Christer, E-mail: christer.ruff@med.uni-tuebingen.de; Nikolaou, Konstantin, E-mail: konstantin.nikolaou@med.uni-tuebingen.de; Horger, Marius, E-mail: marius.horger@med.uni-tuebingen.de
2017-04-15
Highlights: • HCC tissue stiffness did not correlate with the degree of tumor vascularization. • HCC tissue stiffness declined while increasing HCC distance to the skin surface. • HCC tissue stiffness showed higher values the larger the respective tumor was. • Poorly differentiated HCCs showed increased values of tumor tissue stiffness. - Abstract: Objective: To find out, if ultrasound elastography of hepatocellular carcinoma (HCC) can predict patterns of tumor perfusion in volume perfusion computed tomography (VPCT). Material and methods: 25 consecutive patients (mean age, 68.9; range, 51–85 years) with liver cirrhosis suspected of HCC underwent VPCT and acoustic radiation force impulse (ARFI) elastography the same day. Quantitative elasticity values were registered, while blood flow (BF), blood volume (BV) and hepatic perfusion index (HPI) of the HCC lesions were calculated. Additionally, we identified histologic WHO grading, lesion size and localization. The Siemens Acuson S 3000 HELX-System with Virtual Touch™-Software and Siemens Somatom Definition Flash with Syngo{sup ®} software were used. Results: A total of 43 HCC lesions were assessed. Mean shear wave velocity was 2.6 m/s (range, 1.1–4.3 m/s). There was no significant linear correlation between the elasticity values and BF (p = 0.751), BV (p = 0.426) and HPI (p = 0.437). However, elasticity values were higher, the larger the tumor was (p = 0.008). Shear wave velocity declined with increasing distance of the HCC to the skin surface (p = 0.028) and depending on liver segment. In addition, elasticity values were higher in less differentiated HCCs. This trend was not statistically significant (p = 0.842). Conclusion: Tissue elasticity in HCC does not correlate with the degree of tumor vascularization, but calculated values are influenced both by the tumor size and localization inside the liver.
Comparing UV/EUV line parameters and magnetic field in a quiescent prominence with tornadoes
Levens, P. J.; Labrosse, N.; Schmieder, B.; López Ariste, A.; Fletcher, L.
2017-10-01
Context. Understanding the relationship between plasma and the magnetic field is important for describing and explaining the observed dynamics of solar prominences. Aims: We determine if a close relationship can be found between plasma and magnetic field parameters, measured at high resolution in a well-observed prominence. Methods: A prominence observed on 15 July 2014 by the Interface Region Imaging Spectrograph (IRIS), Hinode, the Solar Dynamics Observatory (SDO), and the Télescope Héliographique pour l'Étude du Magnétisme et des Instabilités Solaires (THEMIS) is selected. We perform a robust co-alignment of data sets using a 2D cross-correlation technique. Magnetic field parameters are derived from spectropolarimetric measurements of the He I D3 line from THEMIS. Line ratios and line-of-sight velocities from the Mg II h and k lines observed by IRIS are compared with magnetic field strength, inclination, and azimuth. Electron densities are calculated using Fe xii line ratios from the Hinode Extreme-ultraviolet Imaging Spectrometer, which are compared to THEMIS and IRIS data. Results: We find Mg II k/h ratios of around 1.4 everywhere, similar to values found previously in prominences. Also, the magnetic field is strongest ( 30 G) and predominantly horizontal in the tornado-like legs of the prominence. The k3 Doppler shift is found to be between ±10 km s-1 everywhere. Electron densities at a temperature of 1.5 × 106 K are found to be around 109 cm-3. No significant correlations are found between the magnetic field parameters and any of the other plasma parameters inferred from spectroscopy, which may be explained by the large differences in the temperatures of the lines used in this study. Conclusions: This is the first time that a detailed statistical study of plasma and magnetic field parameters has been performed at high spatial resolution in a prominence. Our results provide important constraints on future models of the plasma and magnetic field in
Wiese, Bernd; Massmann, Gudrun; Jekel, Martin; Heberer, Thomas; Dünnbier, Uwe; Orlikowski, Dagmar; Grützmacher, Gesche
2011-10-15
Managed aquifer recharge (MAR) provides efficient removal for many organic compounds and sum parameters. However, observed in situ removal efficiencies tend to scatter and cannot be predicted easily. In this paper, a method is introduced which allows to identify and eliminate biased samples and to quantify simultaneously the impact of (i) redox conditions (ii) kinetics (iii) residual threshold values below which no removal occurs and (iv) field site specifics. It enables to rule out spurious correlations between these factors and therefore improves the predictive power. The method is applied to an extensive database from three MAR field sites which was compiled in the NASRI project (2002-2005, Berlin, Germany). Removal characteristics for 38 organic parameters are obtained, of which 9 are analysed independently in 2 different laboratories. Out of these parameters, mainly pharmaceutically active compounds (PhAC) but also sum parameters and industrial chemicals, four compounds are shown to be readily removable whereas six are persistent. All partly removable compounds show a redox dependency and most of them reveal either kinetic dependencies or residual threshold values, which are determined. Differing removal efficiencies at different field sites can usually be explained by characteristics (i) to (iii). Copyright © 2011 Elsevier Ltd. All rights reserved.
Centrifugal Force Based Magnetic Micro-Pump Driven by Rotating Magnetic Fields
Kim, S H; Hashi, S; Ishiyama, K
2011-01-01
This paper presents a centrifugal force based magnetic micro-pump for the pumping of blood. Most blood pumps are driven by an electrical motor with wired control. To develop a wireless and battery-free blood pump, the proposed pump is controlled by external rotating magnetic fields with a synchronized impeller. Synchronization occurs because the rotor is divided into multi-stage impeller parts and NdFeB permanent magnet. Finally, liquid is discharged by the centrifugal force of multi-stage impeller. The proposed pump length is 30 mm long and 19 mm in diameter which much smaller than currently pumps; however, its pumping ability satisfies the requirement for a blood pump. The maximum pressure is 120 mmHg and the maximum flow rate is 5000ml/min at 100 Hz. The advantage of the proposed pump is that the general mechanical problems of a normal blood pump are eliminated by the proposed driving mechanism.
Centrifugal Force Based Magnetic Micro-Pump Driven by Rotating Magnetic Fields
Kim, S. H.; Hashi, S.; Ishiyama, K.
2011-01-01
This paper presents a centrifugal force based magnetic micro-pump for the pumping of blood. Most blood pumps are driven by an electrical motor with wired control. To develop a wireless and battery-free blood pump, the proposed pump is controlled by external rotating magnetic fields with a synchronized impeller. Synchronization occurs because the rotor is divided into multi-stage impeller parts and NdFeB permanent magnet. Finally, liquid is discharged by the centrifugal force of multi-stage impeller. The proposed pump length is 30 mm long and19 mm in diameter which much smaller than currently pumps; however, its pumping ability satisfies the requirement for a blood pump. The maximum pressure is 120 mmHg and the maximum flow rate is 5000ml/min at 100 Hz. The advantage of the proposed pump is that the general mechanical problems of a normal blood pump are eliminated by the proposed driving mechanism.
A code for calculating force and temperature of a bitter plate type toroidal field coil system
Christensen, U.
1989-01-01
To assist the design effort of the TF coils for CIT, a set of programs was developed to calculate the transient spatial distribution of the current density, the temperature and the forces in the TF coil conductor region. The TF coils are of the Bitter (disk) type design and therefore have negligible variation of current density in the toroidal direction. During the TF pulse, voltages are induced which cause the field and current to diffuse in the minor radial direction. This penetration, combined with the increase of resistance due to the temperature rise determines the distribution of the current. After the current distribution has been determined, the in-plane (TF-TF) and the out-of-plane (TF-PF) forces in the conductor are computed. The predicted currents and temperatures have been independently corroborated using the SPARK code which has been modified for this type of problem. 6 figs
V.S. Harikumar
2017-08-01
Full Text Available The aim of the study was to assess the effect of inoculation with arbuscular mycorrhizal fungi (AMF and rock phosphate (RP fertilization on biometric parameters and mycorrhizal colonization of field grown sesame under rainfed and irrigated conditions. Inoculation of AMF Funneliformis dimorphicus improved the biometric parameters of the crop such as leaf area (LA, leaf area index (LAI, specific leaf weight (SLW, net assimilation rate (NAR, oil index (OI as well as mycorrhizal colonization (%F in roots. Mycorrhizal inoculation however, did not give any positive response on harvest index (HI. LA, LAI and OI and %F showed a general increment in treatments of no added P (P0, while the other parameters such as SLW and NAR were improved by the application of RP at half the recommended dose (P50. HI did not respond to RP fertilization. Most of the parameters (LA, LAI, NAR, %F showed higher values under rainfed condition than irrigated condition whereas, SLW, HI and OI improved significantly under irrigated condition. Results indicated that the inoculation of AMF to field grown sesame can compensate for 50% of the recommended P fertilizer under a need based irrigation schedule, without affecting the biometric parameters.
Novel System for Bite-Force Sensing and Monitoring Based on Magnetic Near Field Communication
Jesús Sanz Maudes
2012-08-01
Full Text Available Intraoral devices for bite-force sensing have several applications in odontology and maxillofacial surgery, as bite-force measurements provide additional information to help understand the characteristics of bruxism disorders and can also be of help for the evaluation of post-surgical evolution and for comparison of alternative treatments. A new system for measuring human bite forces is proposed in this work. This system has future applications for the monitoring of bruxism events and as a complement for its conventional diagnosis. Bruxism is a pathology consisting of grinding or tight clenching of the upper and lower teeth, which leads to several problems such as lesions to the teeth, headaches, orofacial pain and important disorders of the temporomandibular joint. The prototype uses a magnetic field communication scheme similar to low-frequency radio frequency identification (RFID technology (NFC. The reader generates a low-frequency magnetic field that is used as the information carrier and powers the sensor. The system is notable because it uses an intra-mouth passive sensor and an external interrogator, which remotely records and processes information regarding a patient’s dental activity. This permits a quantitative assessment of bite-force, without requiring intra-mouth batteries, and can provide supplementary information to polysomnographic recordings, current most adequate early diagnostic method, so as to initiate corrective actions before irreversible dental wear appears. In addition to describing the system’s operational principles and the manufacture of personalized prototypes, this report will also demonstrate the feasibility of the system and results from the first in vitro and in vivo trials.
MHODE: a local-homogeneity theory for improved source-parameter estimation of potential fields
Fedi, Maurizio; Florio, Giovanni; Paoletti, Valeria
2015-08-01
We describe a multihomogeneity theory for source-parameter estimation of potential fields. Similar to what happens for random source models, where the monofractal scaling-law has been generalized into a multifractal law, we propose to generalize the homogeneity law into a multihomogeneity law. This allows a theoretically correct approach to study real-world potential fields, which are inhomogeneous and so do not show scale invariance, except in the asymptotic regions (very near to or very far from their sources). Since the scaling properties of inhomogeneous fields change with the scale of observation, we show that they may be better studied at a set of scales than at a single scale and that a multihomogeneous model is needed to explain its complex scaling behaviour. In order to perform this task, we first introduce fractional-degree homogeneous fields, to show that: (i) homogeneous potential fields may have fractional or integer degree; (ii) the source-distributions for a fractional-degree are not confined in a bounded region, similarly to some integer-degree models, such as the infinite line mass and (iii) differently from the integer-degree case, the fractional-degree source distributions are no longer uniform density functions. Using this enlarged set of homogeneous fields, real-world anomaly fields are studied at different scales, by a simple search, at any local window W, for the best homogeneous field of either integer or fractional-degree, this yielding a multiscale set of local homogeneity-degrees and depth estimations which we call multihomogeneous model. It is so defined a new technique of source parameter estimation (Multi-HOmogeneity Depth Estimation, MHODE), permitting retrieval of the source parameters of complex sources. We test the method with inhomogeneous fields of finite sources, such as faults or cylinders, and show its effectiveness also in a real-case example. These applications show the usefulness of the new concepts, multihomogeneity and
Effect of simulated resistance, fleeing, and use of force on standardized field sobriety testing.
Ho, Jeffrey; Dawes, Donald; Nystrom, Paul; Moore, Johanna; Steinberg, Lila; Tilton, Annemarie; Miner, James
2015-07-01
When a law enforcement officer (LEO) stops a suspect believed to be operating (a vehicle) while impaired (OWI), the suspect may resist or flee, and the LEO may respond with force. The suspect may then undergo a Standardized Field Sobriety Test (SFST) to gauge impairment. It is not known whether resistance, fleeing, or actions of force can create an inaccurate SFST result. We examined the effect of resistance, fleeing, and force on the SFST. Human volunteers were prospectively randomized to have a SFST before and after one of five scenarios: (1) five-second conducted electrical weapon exposure; (2) 100-yard (91.4 m) sprint; (3) 45-second physical fight; (4) police dog bite with protective gear; and (5) Oleoresin Capsicum spray to the face with eyes shielded. The SFST was administered and graded by a qualified LEO. After the SFST, the volunteer entered their scenario and was then administered another SFST. Data were analyzed using descriptive statistics. SFST performance was compared before and after using chi-square tests. Fifty-seven subjects enrolled. Three received a single-point penalty during one component of the three-component SFST pre-scenario. No subject received a penalty point in any components of the SFST post-scenario (p = 0.08). This is the first human study to examine the effects of physical resistance, flight, and use of force on the SFST result. We did not detect a difference in the performance of subjects taking the SFST before and after exposure to resistance, flight, or a simulated use of force. © Australian Council for Educational Research 2014.
Giulianotti, Richard; Robertson, Roland
2012-06-01
This paper provides a sociological model of the key transnational political and economic forces that are shaping the 'global football field'. The model draws upon, and significantly extends, the theory of the 'global field' developed previously by Robertson. The model features four quadrants, each of which contains a dominant operating principle, an 'elemental reference point', and an 'elemental theme'. The quadrants contain, first, neo-liberalism, associated with the individual and elite football clubs; second, neo-mercantilism, associated with nation-states and national football systems; third, international relations, associated with international governing bodies; and fourth, global civil society, associated with diverse institutions that pursue human development and/or social justice. We examine some of the interactions and tensions between the major institutional and ideological forces across the four quadrants. We conclude by examining how the weakest quadrant, featuring global civil society, may gain greater prominence within football. In broad terms, we argue that our four-fold model may be utilized to map and to examine other substantive research fields with reference to globalization. © London School of Economics and Political Science 2012.
Norgaard, Trine; de Jonge, Lis Wollesen; Møldrup, Per
2015-01-01
The large spatial heterogeneity in soil physico-chemical and microbial parameters challenges our ability to predict and model pesticide leaching from agricultural land. Microbial mineralization of pesticides is an important process with respect to pesticide leaching since mineralization...... is the major process for the complete degradation of pesticides without generation of metabolites. The aim of our study was to determine field-scale variation in the potential for mineralization of the herbicides glyphosate, bromoxyniloctanoate, diflufenican, and bentazone and to investigate whether....... The mineralization potentials for glyphosate and bentazone were compared with 9-years leaching data from two horizontal wells 3.5 m below the field. The field-scale leaching patterns, however, could not be explained by the pesticide mineralization data. Instead, field-scale pesticide leaching may have been governed...
Excitonic magnet in external field: Complex order parameter and spin currents
Geffroy, D.; Hariki, A.; Kuneš, J.
2018-04-01
We investigate spin-triplet exciton condensation in the two-orbital Hubbard model close to half-filling by means of dynamical mean-field theory. Employing an impurity solver that handles complex off-diagonal hybridization functions, we study the behavior of excitonic condensate in stoichiometric and doped systems subject to external magnetic field. We find a general tendency of the triplet order parameter to lie perpendicular with the applied field and identify exceptions from this rule. For solutions exhibiting k -odd spin textures, we discuss the Bloch theorem, which, in the absence of spin-orbit coupling, forbids the appearance of spontaneous net spin current. We demonstrate that the Bloch theorem is not obeyed by the dynamical mean-field theory.
Zou, Chenyu; van Duin, Adri C.T.; Sorescu, Dan C.
2012-06-01
We have developed a ReaxFF reactive force field to describe hydrogen adsorption and dissociation on iron and iron carbide surfaces relevant for simulation of Fischer–Tropsch (FT) synthesis on iron catalysts. This force field enables large system (>>1000 atoms) simulations of hydrogen related reactions with iron. The ReaxFF force field parameters are trained against a substantial amount of structural and energetic data including the equations of state and heats of formation of iron and iron carbide related materials, as well as hydrogen interaction with iron surfaces and different phases of bulk iron. We have validated the accuracy and applicability of ReaxFF force field by carrying out molecular dynamics simulations of hydrogen adsorption, dissociation and recombination on iron and iron carbide surfaces. The barriers and reaction energies for molecular dissociation on these two types of surfaces have been compared and the effect of subsurface carbon on hydrogen interaction with iron surface is evaluated. We found that existence of carbon atoms at subsurface iron sites tends to increase the hydrogen dissociation energy barrier on the surface, and also makes the corresponding hydrogen dissociative state relatively more stable compared to that on bare iron. These properties of iron carbide will affect the dissociation rate of H{sub 2} and will retain more surface hydride species, thus influencing the dynamics of the FT synthesis process.
Prajapati, R.P.
2013-01-01
The Jeans instability of self-gravitating dusty plasma with polarization force is investigated considering the effects of magnetic field, dust temperature and radiative condensation. The condition of Jeans instability and expression of critical Jeans wave number are obtained which depend upon polarization force and dust temperature but these are unaffected by the presence of magnetic field. The radiative heat-loss functions also modify the Jeans condition of instability and expression of critical Jeans wave number. It is observed that the polarization force and ratio of radiative heat-loss functions have destabilizing while magnetic field and dust temperature have stabilizing influence on the growth rate of Jeans instability.
S. Mahdiuon-Rad
2013-08-01
Full Text Available This paper investigates both static and dynamic eccentricities in single phase brushless DC (BLDC motors and analyzes the effect of the PM magnetization field on unbalanced magnetic forces acting on the rotor. Three common types of PM magnetization field patterns including radial, parallel and sinusoidal magnetizations are considered. In both static and dynamic eccentricities, harmonic components of the unbalanced magnetic forces on the rotor are extracted and analyzed. Based on simulation results, the magnetization fields that produce the lowest and highest unbalanced magnetic forces are determined in rotor eccentricity conditions.
Are current atomistic force fields accurate enough to study proteins in crowded environments?
Drazen Petrov
2014-05-01
Full Text Available The high concentration of macromolecules in the crowded cellular interior influences different thermodynamic and kinetic properties of proteins, including their structural stabilities, intermolecular binding affinities and enzymatic rates. Moreover, various structural biology methods, such as NMR or different spectroscopies, typically involve samples with relatively high protein concentration. Due to large sampling requirements, however, the accuracy of classical molecular dynamics (MD simulations in capturing protein behavior at high concentration still remains largely untested. Here, we use explicit-solvent MD simulations and a total of 6.4 µs of simulated time to study wild-type (folded and oxidatively damaged (unfolded forms of villin headpiece at 6 mM and 9.2 mM protein concentration. We first perform an exhaustive set of simulations with multiple protein molecules in the simulation box using GROMOS 45a3 and 54a7 force fields together with different types of electrostatics treatment and solution ionic strengths. Surprisingly, the two villin headpiece variants exhibit similar aggregation behavior, despite the fact that their estimated aggregation propensities markedly differ. Importantly, regardless of the simulation protocol applied, wild-type villin headpiece consistently aggregates even under conditions at which it is experimentally known to be soluble. We demonstrate that aggregation is accompanied by a large decrease in the total potential energy, with not only hydrophobic, but also polar residues and backbone contributing substantially. The same effect is directly observed for two other major atomistic force fields (AMBER99SB-ILDN and CHARMM22-CMAP as well as indirectly shown for additional two (AMBER94, OPLS-AAL, and is possibly due to a general overestimation of the potential energy of protein-protein interactions at the expense of water-water and water-protein interactions. Overall, our results suggest that current MD force fields
Sun, Jiajia [State Key Laboratory of Electrical Insulation and Power Equipment, Xi’an Jiaotong University, No. 28 Xianning West Road, Xi’an, Shaanxi Province 710049 (China); Shi, Zongqian, E-mail: zqshi@mail.xjtu.edu.cn [State Key Laboratory of Electrical Insulation and Power Equipment, Xi’an Jiaotong University, No. 28 Xianning West Road, Xi’an, Shaanxi Province 710049 (China); Jia, Shenli [State Key Laboratory of Electrical Insulation and Power Equipment, Xi’an Jiaotong University, No. 28 Xianning West Road, Xi’an, Shaanxi Province 710049 (China); Zhang, Pengbo [Department of Anesthesiology, Second Affiliated Hospital of Xi’an Jiaotong University School of Medicine, No.157 West 5 Road, Xi’an, Shaanxi Province 710004 (China)
2017-04-01
Due to the peculiar magnetic properties and the ability to function in cell-level biological interaction, superparamagnetic nanoparticles (SMNP) have been being the attractive carrier for gene delivery. The superparamagnetic nanoparticles with surface-bound gene vector can be attracted to the surface of cells by the Kelvin force provided by external magnetic field. In this article, the influence of the oscillating magnetic field on the characteristics of magnetofection is studied in terms of the magnetophoretic velocity. The magnetic field of a cylindrical permanent magnet is calculated by equivalent current source (ECS) method, and the Kelvin force is derived by using the effective moment method. The results show that the static magnetic field accelerates the sedimentation of the particles, and drives the particles inward towards the axis of the magnet. Based on the investigation of the magnetophoretic velocity of the particle under horizontally oscillating magnetic field, an oscillating velocity within the amplitude of the magnet oscillation is observed. Furthermore, simulation results indicate that the oscillating amplitude plays an important role in regulating the active region, where the particles may present oscillating motion. The analysis of the magnetophoretic velocity gives us an insight into the physical mechanism of the magnetofection. It's also helpful to the optimal design of the magnetofection system. - Highlights: • We compare the results of the ECS method and FEA method with the commercial software, Ansys. • We analyze the physic mechanism of the oscillating motion of the particles in the presence of an oscillating magnet. • We discuss the influence of the oscillating amplitude of the magnet on the behavior of the particle.
Development of a Scaled Quantum Mechanical Force Field for Peptides in Aqueous Solution
1996-03-01
differ. Raman and IR techniques are complimentary which helps in assignment of observed vibrational modes. As described in beginning organic ...1588 I NH, .i.sor(98) 2076 2100 24 CH3 55(95) 2125 2207 82 CH3 as’ (56), CH3 as’ (43) 2235 2253 18 CH3 as’(55), CH3 as’(41) 2888 COff .(100) 3155 NH...Application of self- consistent-field ab initio calculations to organic molecules I. Equilibrium struc- ture and force constants of hydrocarbons
Multipolar Force Fields and Their Effects on Solvent Dynamics around Simple Solutes
Jakobsen, Sofie; Bereau, Tristan; Meuwly, Markus
2015-01-01
The performance of multipole (MTP) and point charge (PC) force fields in classical molecular dynamics (MD) simulations of condensed-phase systems for both equilibrium and dynamical quantities is compared. MTP electrostatics provides an improved description of the anisotropic electrostatic potential......, which is especially important to describe key, challenging interactions, such as lone pairs, π-interactions, and hydrogen bonds. These chemical environments are probed by focusing on the hydration properties of two molecules: N-methylacetamide and phenyl bromide. Both, equilibrium and dynamical...
Mechanical design parameters for detection of nuclear signals by magnetic resonance force microscopy
Moore, G.J.; Hanlon, J.A.; Lamartine, B.; Hawley, M.; Solem, J.C.; Signer, S.; Jarmer, J.J.; Penttila, S.; Sillerud, L.O.; Pryputniewicz, R.J.
1993-01-01
Recent theoretical work has shown that mechanical detection of magnetic resonance from a single nuclear spin is in principle possible. This theory has recently been experimentally validated by the mechanical detection of electron spin resonance signals using microscale cantilevers. Currently we are extending this technology in an attempt to detect nuclear signals which are extending this technology in an attempt to detect nuclear signals which are three orders of magnitude lower in intensity than electron signals. In order to achieve the needed thousand-fold improvement in sensitivity we have undertaken the development of optimized mechanical cantilevers and highly polarized samples. Finite element modeling is used as a tool to simulate cantilever beam dynamics and to optimize the mechanical properties including Q, resonant frequency, amplitude of vibration and spring constant. Simulations are compared to experiments using heterodyne hologram interferometry. Nanofabrication of optimized cantilevers via ion milling will be directed by the outcome of these simulations and experiments. Highly polarized samples are developed using a three-fold approach: (1) high magnetic field strength (2.5T), (2) low temperature (1K), and (3) use of samples polarized by dynamic nuclear polarization. Our recent experiments have demonstrated nuclear polarizations in excess of 50% in molecules of toulene
Study of operational parameters on the performance of micro PEMFCs with different flow fields
Hsieh, S.-S.; Yang, S.-H.; Kuo, J.-K.; Huang, C.-F.; Tsai, H.-H.
2006-01-01
The effects of different operating parameters on micro PEMFC performances were experimentally studied for three different flow field configurations (interdigitated, mesh, and serpentine). Experiments with different cell operating temperatures and different backpressures on the H 2 flow channels, as well as various combinations of these parameters, have been conducted for three different flow geometries. The micro PEMFCs were designed and fabricated inhouse through a deep UV lithography technique and the SU-8 photoresist was used as microstructure material for the fuel cell flow field plates. Results are presented in the form of polarization VI curves and PI curves under different operating conditions. The possible transport mechanisms associated with the parametric effects were discussed. In addition, it was found that among the three flow patterns considered, significant improvements can be reached with a specified flow geometry
Plasma parameters, fluctuations and kinetics in a magnetic field line reconnection experiment
Wild, N.C. Jr.
1983-01-01
The processes associated with reconnecting magnetic field lines have been studied in a large experimental laboratory plasma. Detailed time- and space-resolved probe measurements of the plasma density, temperature, potential and electric and magnetic fields are discussed. Plasma currents are seen to modify the vacuum magnetic field topology. A flat neutral sheet develops along the separatrix where magnetic flux is transferred from regions of private to common flux. Forced tearing and magnetic island formation are also observed. Rapid electron heating, density and temperature nonuniformities and plasma potential gradients are all observed. The pressure is found to peak at the two edges of the neutral sheet. The dissipation E.J is determined and analyzed in terms of particle heating and fluid acceleration. A consistent, detailed picture of the energy flow via Poynting's theorem is also described. Significant temporal fluctuations in the magnetic fields and electron velocity distribution are measured and seen to give rise to anomalously high values for the plasma resistivity, the ion viscosity and the cross-field thermal conductivity. Electron temperature fluctuations, double layers associated with partial current disruptions, and whistler wave magnetic turbulence have all been identified and studied during the course of the reconnection event
Tamma, Venkata Ananth [CaSTL Center, Department of Chemistry, University of California, Irvine, California 92697 (United States); Huang, Fei; Kumar Wickramasinghe, H., E-mail: hkwick@uci.edu [Department of Electrical Engineering and Computer Science, 142 Engineering Tower, University of California, Irvine, California 92697 (United States); Nowak, Derek [Molecular Vista, Inc., 6840 Via Del Oro, San Jose, California 95119 (United States)
2016-06-06
We report on stimulated Raman spectroscopy and nanoscopy of molecules, excited without resonant electronic enhancement gain, and recorded using near field photon induced forces. Photon-induced interaction forces between the sharp metal coated silicon tip of an Atomic Force Microscope (AFM) and a sample resulting from stimulated Raman excitation were detected. We controlled the tip to sample spacing using the higher order flexural eigenmodes of the AFM cantilever, enabling the tip to come very close to the sample. As a result, the detection sensitivity was increased compared with previous work on Raman force microscopy. Raman vibrational spectra of azobenzene thiol and l-phenylalanine were measured and found to agree well with published results. Near-field force detection eliminates the need for far-field optical spectrometer detection. Recorded images show spatial resolution far below the optical diffraction limit. Further optimization and use of ultrafast pulsed lasers could push the detection sensitivity towards the single molecule limit.
Mingjie Wang
2016-01-01
Full Text Available For the frequency response analysis of acoustic field with random and interval parameters, a nonintrusive uncertain analysis method named Polynomial Chaos Response Surface (PCRS method is proposed. In the proposed method, the polynomial chaos expansion method is employed to deal with the random parameters, and the response surface method is used to handle the interval parameters. The PCRS method does not require efforts to modify model equations due to its nonintrusive characteristic. By means of the PCRS combined with the existing interval analysis method, the lower and upper bounds of expectation, variance, and probability density function of the frequency response can be efficiently evaluated. Two numerical examples are conducted to validate the accuracy and efficiency of the approach. The results show that the PCRS method is more efficient compared to the direct Monte Carlo simulation (MCS method based on the original numerical model without causing significant loss of accuracy.
Unexpected behavior of an order parameter for lattice gauge theories with matter fields
Meyer, H.
1983-07-01
I consider a slightly modified definition of an order parameter that was recently suggested by DeTar and McLerran. It is supposed to test for confinement in lattice gauge theories when arbitrary matter fields are present, at finite physical temperature β -1 > 0. Its definition is quite directly related to confinement in the sense that no physical states with fractional baryon number can be observed. We test the parameter for different ranges of the coupling constants in the Z(2) Higgs model, whose phase structure is well known at zero temperature. It is found that the order parameter always shows the behavior characteristic of confinement, for all values of the coupling constants and arbitrary nonzero temperature. (orig.)
Tonev, P.; Velinov, P.
2012-01-01
The electric currents and fields in the strato/mesosphere and lower ionosphere are a result mainly of tropospheric electrical generators (thunderstorms and electrified clouds) which principally determine their global distributions and magnitudes. There are, however, additional sources, e.g. the solar wind (SW), whose contribution to these currents and fields is realized by SW-magnetosphere-ionosphere coupling. This last causes creation of large trans-polar electric potential difference VPC in each polar cap of ∼ 30–140 kV and of horizontal scale ∼ 3000 km which is realized through field-aligned currents (FAC) and is controlled by SW parameters. The potential difference VPC forces formation of closure currents in the dynamo-region. Our study by simulation shows that much smaller currents penetrate into the lower atmospheric regions and influence characteristics of the global atmospheric electrical circuit (GEC). Also, the downward mapping of the horizontal electric fields due to the potential difference VPC leads to creation of very small, but non-negligible vertical electric fields at sea level. They have been demonstrated experimentally as significant (up to few tens of per cent) SW-controlled modifications of the GEC electric characteristics at the ground, at polar latitudes. Our model, based on simulation of Maxwell’s equations in the region 0–160 km under steady-state conditions show that similar but relatively much larger SW-dominated modifications of GEC characteristics take place in the strato/mesosphere and lower ionosphere at polar and high latitudes
Projection and nested force-gradient methods for quantum field theories
Shcherbakov, Dmitry
2017-07-26
For the Hybrid Monte Carlo algorithm (HMC), often used to study the fundamental quantum field theory of quarks and gluons, quantum chromodynamics (QCD), on the lattice, one is interested in efficient numerical time integration schemes which preserve geometric properties of the flow and are optimal in terms of computational costs per trajectory for a given acceptance rate. High order numerical methods allow the use of larger step sizes, but demand a larger computational effort per step; low order schemes do not require such large computational costs per step, but need more steps per trajectory. So there is a need to balance these opposing effects. In this work we introduce novel geometric numerical time integrators, namely, projection and nested force-gradient methods in order to improve the efficiency of the HMC algorithm in application to the problems of quantum field theories.
Coupled force-balance and particle-occupation rate equations for high-field electron transport
Lei, X. L.
2008-01-01
It is pointed out that in the framework of balance-equation approach, the coupled force-balance and particle-occupation rate equations can be used as a complete set of equations to determine the high-field transport of semiconductors in both strong and weak electron-electron interaction limits. We call to attention that the occupation rate equation conserves the total particle number and maintains the energy balance of the relative electron system, and there is no need to introduce any other term in it. The addition of an energy-drift term in the particle-occupation rate equation [Phys. Rev. B 71, 195205 (2005)] is physically inadequate for the violation of the total particle-number conservation and the energy balance. It may lead to a substantial unphysical increase of the total particle number by the application of a dc electric field
Optical Characterization of Lorentz Force Based CMOS-MEMS Magnetic Field Sensor.
Dennis, John Ojur; Ahmad, Farooq; Khir, M Haris Bin Md; Bin Hamid, Nor Hisham
2015-07-27
Magnetic field sensors are becoming an essential part of everyday life due to the improvements in their sensitivities and resolutions, while at the same time they have become compact, smaller in size and economical. In the work presented herein a Lorentz force based CMOS-MEMS magnetic field sensor is designed, fabricated and optically characterized. The sensor is fabricated by using CMOS thin layers and dry post micromachining is used to release the device structure and finally the sensor chip is packaged in DIP. The sensor consists of a shuttle which is designed to resonate in the lateral direction (first mode of resonance). In the presence of an external magnetic field, the Lorentz force actuates the shuttle in the lateral direction and the amplitude of resonance is measured using an optical method. The differential change in the amplitude of the resonating shuttle shows the strength of the external magnetic field. The resonance frequency of the shuttle is determined to be 8164 Hz experimentally and from the resonance curve, the quality factor and damping ratio are obtained. In an open environment, the quality factor and damping ratio are found to be 51.34 and 0.00973 respectively. The sensitivity of the sensor is determined in static mode to be 0.034 µm/mT when a current of 10 mA passes through the shuttle, while it is found to be higher at resonance with a value of 1.35 µm/mT at 8 mA current. Finally, the resolution of the sensor is found to be 370.37 µT.
Barone, Vincenzo; Cacelli, Ivo; De Mitri, Nicola; Licari, Daniele; Monti, Susanna; Prampolini, Giacomo
2013-03-21
The Joyce program is augmented with several new features, including the user friendly Ulysses GUI, the possibility of complete excited state parameterization and a more flexible treatment of the force field electrostatic terms. A first validation is achieved by successfully comparing results obtained with Joyce2.0 to literature ones, obtained for the same set of benchmark molecules. The parameterization protocol is also applied to two other larger molecules, namely nicotine and a coumarin based dye. In the former case, the parameterized force field is employed in molecular dynamics simulations of solvated nicotine, and the solute conformational distribution at room temperature is discussed. Force fields parameterized with Joyce2.0, for both the dye's ground and first excited electronic states, are validated through the calculation of absorption and emission vertical energies with molecular mechanics optimized structures. Finally, the newly implemented procedure to handle polarizable force fields is discussed and applied to the pyrimidine molecule as a test case.
Bunte, Steven
2000-01-01
To investigate the mechanical and other condensed phase properties of energetic materials using atomistic simulation techniques, the COMPASS force field has been expanded to include high-energy nitro functional groups...
NONLINEAR FORCE-FREE MAGNETIC FIELD FITTING TO CORONAL LOOPS WITH AND WITHOUT STEREOSCOPY
Aschwanden, Markus J.
2013-01-01
We developed a new nonlinear force-free magnetic field (NLFFF) forward-fitting algorithm based on an analytical approximation of force-free and divergence-free NLFFF solutions, which requires as input a line-of-sight magnetogram and traced two-dimensional (2D) loop coordinates of coronal loops only, in contrast to stereoscopically triangulated three-dimensional loop coordinates used in previous studies. Test results of simulated magnetic configurations and from four active regions observed with STEREO demonstrate that NLFFF solutions can be fitted with equal accuracy with or without stereoscopy, which relinquishes the necessity of STEREO data for magnetic modeling of active regions (on the solar disk). The 2D loop tracing method achieves a 2D misalignment of μ 2 = 2.°7 ± 1.°3 between the model field lines and observed loops, and an accuracy of ≈1.0% for the magnetic energy or free magnetic energy ratio. The three times higher spatial resolution of TRACE or SDO/AIA (compared with STEREO) also yields a proportionally smaller misalignment angle between model fit and observations. Visual/manual loop tracings are found to produce more accurate magnetic model fits than automated tracing algorithms. The computation time of the new forward-fitting code amounts to a few minutes per active region.
DOE Task Force meeting on Electrical Breakdown of Insulating Ceramics in a High Radiation Field
Green, P.H.
1991-08-01
This volume contains the abstracts and presentation material from the Research Assistance Task Force Meeting ''Electrical Breakdown of Insulating Ceramics in a High-Radiation Field.'' The meeting was jointly sponsored by the Office of Basic Energy Sciences and the Office of Fusion Energy of the US Department of Energy in Vail, Colorado, May 28--June 1, 1991. The 26 participants represented expertise in fusion, radiation damage, electrical breakdown, ceramics, and semiconductor and electronic structures. These participants came from universities, industries, national laboratories, and government. The attendees represented eight nations. The Task Force meeting was organized in response to the recent discovery that a combination of temperature, electric field, and radiation for an extended period of time has an unexplained adverse effect in ceramics, termed radiation-enhanced electrical degradation (REED). REED occurs after an incubation period and continues to accelerate with irradiation until the ceramics can no longer be regarded as insulators. It appears that REED is irreversible and the ceramic insulators cannot be readily annealed or otherwise repaired for future services. This effect poses a serious threat for fusion reactors, which require electrical insulators in diagnostic devices, in radio frequency and neutral beam systems, and in magnetic assemblies. The problem of selecting suitable electrical insulating materials in thus far more serious than previously anticipated
Jet Grouting. Control of execution and result parameters. Test fields - Experience in Chile
Ayarza, P. M.; Vukotic, G.
2014-01-01
This article emphasizes the importance of Test Fields in project that includes the Jet Grouting technique. In particular, the Chilean experience is analyzed, where the Jet Grouting was first introduced by Pilots Terratest S. A. in the year 2010, only, only in 2011 the first project using jet columns was constructed. The versatilely of this technique allows its use in a wide variety of projects, for example, soil capacity improvement, settlement control, reduction of soil permeability and other environmental applications. Currently, the most common applications are underpinning existing foundations, ground improvement, lateral support of excavations, hydraulic barriers, slope stabilization, liquefaction control, among others. The Jet Grouting is one of the most demanding soil improvement technique and requires excellence in designing and execution engineers and other involved specialist. It is therefore essential to ensure exhaustive control to the execution and final parameters, in order to check that the product- Jet Grouting element-have the design properties, and implement modifications if necessary. Many authors strongly advises that if there is no comparable experience and even if there is, a Test Field of Jet Grouting elements has to be executed in site. This field consists in a nearby area with similar geotechnical conditions of the project, where Jet Grouting test columns will be constructed. This Test Field will allow selecting the most effective execution parameters and verifying that the final product has he correct design properties. (Author)
Pacaud, Fabien; Delaye, Jean-Marc; Charpentier, Thibault; Cormier, Laurent; Salanne, Mathieu
2017-10-28
Sodium borosilicate glasses Na 2 O-B 2 O 3 -SiO 2 (NBS) are complex systems from a structural point of view. Three main building units are present: tetrahedral SiO 4 and BO 4 (B IV ) and triangular BO 3 (B III ). One of the salient features of these compounds is the change of the B III /B IV ratio with the alkali concentration, which is very difficult to capture in force fields-based molecular dynamics simulations. In this work, we develop a polarizable force field that is able to reproduce the boron coordination and more generally the structure of several NBS systems in the glass and in the melt. The parameters of the potential are fitted from density functional theory calculations only, in contrast with the existing empirical potentials for NBS systems. This ensures a strong improvement on the transferability of the parameters from one composition to another. Using this new force field, the structure of NBS systems is validated against neutron diffraction and nuclear magnetic resonance experiments. A special focus is given to the distribution of B III /B IV with respect to the composition and the temperature.
Tango, Fabio; Minin, Luca; Tesauri, Francesco; Montanari, Roberto
2010-03-01
This paper describes the field tests on a driving simulator carried out to validate the algorithms and the correlations of dynamic parameters, specifically driving task demand and drivers' distraction, able to predict drivers' intentions. These parameters belong to the driver's model developed by AIDE (Adaptive Integrated Driver-vehicle InterfacE) European Integrated Project. Drivers' behavioural data have been collected from the simulator tests to model and validate these parameters using machine learning techniques, specifically the adaptive neuro fuzzy inference systems (ANFIS) and the artificial neural network (ANN). Two models of task demand and distraction have been developed, one for each adopted technique. The paper provides an overview of the driver's model, the description of the task demand and distraction modelling and the tests conducted for the validation of these parameters. A test comparing predicted and expected outcomes of the modelled parameters for each machine learning technique has been carried out: for distraction, in particular, promising results (low prediction errors) have been obtained by adopting an artificial neural network.
Lubineau, Gilles
2015-03-01
We propose a domain decomposition formalism specifically designed for the identification of local elastic parameters based on full-field measurements. This technique is made possible by a multi-scale implementation of the constitutive compatibility method. Contrary to classical approaches, the constitutive compatibility method resolves first some eigenmodes of the stress field over the structure rather than directly trying to recover the material properties. A two steps micro/macro reconstruction of the stress field is performed: a Dirichlet identification problem is solved first over every subdomain, the macroscopic equilibrium is then ensured between the subdomains in a second step. We apply the method to large linear elastic 2D identification problems to efficiently produce estimates of the material properties at a much lower computational cost than classical approaches.
Sensitivity of storage field performance to geologic and cavern design parameters in salt domes.
Ehgartner, Brian L. (Sandia National Laboratories, Albuquerque, NM); Park, Byoung Yoon
2009-03-01
A sensitivity study was performed utilizing a three dimensional finite element model to assess allowable cavern field sizes for strategic petroleum reserve salt domes. A potential exists for tensile fracturing and dilatancy damage to salt that can compromise the integrity of a cavern field in situations where high extraction ratios exist. The effects of salt creep rate, depth of salt dome top, dome size, caprock thickness, elastic moduli of caprock and surrounding rock, lateral stress ratio of surrounding rock, cavern size, depth of cavern, and number of caverns are examined numerically. As a result, a correlation table between the parameters and the impact on the performance of storage field was established. In general, slower salt creep rates, deeper depth of salt dome top, larger elastic moduli of caprock and surrounding rock, and a smaller radius of cavern are better for structural performance of the salt dome.
2016-06-09
C O R P O R A T I O N Research Report Air Force Officer Accession Planning Addressing Key Gaps in Meeting Career Field Academic Degree Requirements...potential performance, and how to include these quality measures in the classification process. The research sponsor asked us to focus on academic ...Andrew P., and James K. Lowe, “Decision Support for the Career Field Selection Process at the US Air Force Academy,” European Journal of Operational
TH-CD-BRA-07: MRI-Linac Dosimetry: Parameters That Change in a Magnetic Field
O’Brien, D. J.; Sawakuchi, G. O.
2016-01-01
Purpose: In MRI-linac integrated systems, the presence of the magnetic (B-)field has a large impact of the dose-distribution and the dose-responses of detectors; yet established protocols and previous experience may lead to assumptions about the commissioning process that are no longer valid. This study quantifies parameters that change when performing dosimetry with an MRI-linac including beam quality specifiers and the effective-point-of-measurement (EPOM) of ionization chambers. Methods: We used the Geant4 Monte Carlo code for this work with physics parameters that pass the Fano cavity test to within 0.1% for the simulated conditions with and without a 1.5 T B-field. A point source model with the energy distribution of an MRI-linac beam was used with and without the B-field to calculate the beam quality specifiers %dd(10)× and TPR 20 10 , the variation of chamber response with orientation and the how the B-field affects the EPOM of ionization chambers by comparing depth-dose curves calculated in water to those generated by a model PTW30013 Farmer chamber. Results: The %dd(10)× changes by over 2% in the presence of the B-field while the TPR 20 10 is unaffected. Ionization chamber dose-response is known to depend on the orientation w.r.t. the B-field, but two alternative perpendicular orientations (anti-parallel to each other) also differ in dose-response by over 1%. The B-field shifts the EPOM downstream (closer to the chamber center) but it is also shifted laterally by 0.27 times the chamber’s cavity radius. Conclusion: The EPOM is affected by the B-field and it even shifts laterally. The relationship between %dd(10)× and the Spencer-Attix stopping powers is also changed. Care must be taken when using chambers perpendicular to the field as the dose-response changes depending on which perpendicular orientation is used. All of these effects must be considered when performing dosimetry in B-fields and should be accounted for in future dosimetry protocols. This
TH-CD-BRA-07: MRI-Linac Dosimetry: Parameters That Change in a Magnetic Field
O’Brien, D. J.; Sawakuchi, G. O. [The University of Texas MD Anderson Cancer Center, Houston, TX (United States)
2016-06-15
Purpose: In MRI-linac integrated systems, the presence of the magnetic (B-)field has a large impact of the dose-distribution and the dose-responses of detectors; yet established protocols and previous experience may lead to assumptions about the commissioning process that are no longer valid. This study quantifies parameters that change when performing dosimetry with an MRI-linac including beam quality specifiers and the effective-point-of-measurement (EPOM) of ionization chambers. Methods: We used the Geant4 Monte Carlo code for this work with physics parameters that pass the Fano cavity test to within 0.1% for the simulated conditions with and without a 1.5 T B-field. A point source model with the energy distribution of an MRI-linac beam was used with and without the B-field to calculate the beam quality specifiers %dd(10)× and TPR{sup 20}{sub 10}, the variation of chamber response with orientation and the how the B-field affects the EPOM of ionization chambers by comparing depth-dose curves calculated in water to those generated by a model PTW30013 Farmer chamber. Results: The %dd(10)× changes by over 2% in the presence of the B-field while the TPR{sup 20}{sub 10} is unaffected. Ionization chamber dose-response is known to depend on the orientation w.r.t. the B-field, but two alternative perpendicular orientations (anti-parallel to each other) also differ in dose-response by over 1%. The B-field shifts the EPOM downstream (closer to the chamber center) but it is also shifted laterally by 0.27 times the chamber’s cavity radius. Conclusion: The EPOM is affected by the B-field and it even shifts laterally. The relationship between %dd(10)× and the Spencer-Attix stopping powers is also changed. Care must be taken when using chambers perpendicular to the field as the dose-response changes depending on which perpendicular orientation is used. All of these effects must be considered when performing dosimetry in B-fields and should be accounted for in future
V. V. Klimenko
Full Text Available Numerical calculations of the thermospheric and ionospheric parameters above EISCAT are presented for quiet geomagnetic conditions in summer. The Global Self-consistent Model of the Thermosphere, Ionosphere and Protonosphere (GSM TIP was used. The numerical results were obtained both with a self-consistent calculation of the electric fields of magnetospheric and dynamo-action origin and with the magnetospheric electric fields only. It was found that the dynamo-electric field has some effect on the ionospheric convection pattern during quiet geomagnetic conditions. It has a marked effect mainly on the zonal neutral wind component above EISCAT (±20 m/s at 140 km altitude. We have studied the effects of various field-aligned current (FAC distributions on thermosphere/ionosphere parameters and we show that a qualitative agreement can be obtained with region-I and -II FAC zones at 75^{°} and 65° geomagnetic latitude, respectively. The maximum FAC intensities have been assumed at 03–21 MLT for both regions with peak values of 2.5×10^{–7} A m^{–2} (region I and 1.25×10^{–7} A m^{–2} (region II. These results are in agreement with statistical potential distribution and FAC models constructed by use of EISCAT data. The lack of decreased electron density in the night-time sector as observed by the EISCAT radar was found to be due to the spatial distribution of ionospheric convection resulting from electric fields of magnetospheric origin.
Key words. Electric fields and currents · Ionosphere- atmosphere interactions · Modelling and forecasting
V. V. Klimenko
1998-10-01
Full Text Available Numerical calculations of the thermospheric and ionospheric parameters above EISCAT are presented for quiet geomagnetic conditions in summer. The Global Self-consistent Model of the Thermosphere, Ionosphere and Protonosphere (GSM TIP was used. The numerical results were obtained both with a self-consistent calculation of the electric fields of magnetospheric and dynamo-action origin and with the magnetospheric electric fields only. It was found that the dynamo-electric field has some effect on the ionospheric convection pattern during quiet geomagnetic conditions. It has a marked effect mainly on the zonal neutral wind component above EISCAT (±20 m/s at 140 km altitude. We have studied the effects of various field-aligned current (FAC distributions on thermosphere/ionosphere parameters and we show that a qualitative agreement can be obtained with region-I and -II FAC zones at 75° and 65° geomagnetic latitude, respectively. The maximum FAC intensities have been assumed at 03–21 MLT for both regions with peak values of 2.5×10–7 A m–2 (region I and 1.25×10–7 A m–2 (region II. These results are in agreement with statistical potential distribution and FAC models constructed by use of EISCAT data. The lack of decreased electron density in the night-time sector as observed by the EISCAT radar was found to be due to the spatial distribution of ionospheric convection resulting from electric fields of magnetospheric origin.Key words. Electric fields and currents · Ionosphere- atmosphere interactions · Modelling and forecasting
Christen, D.K.; Spooner, S.; Thorel, P.; Kerchner, H.R.
1977-01-01
The perfect double-crystal small-angle diffraction technique enables measurement of scattering angles to within 0.3 arc sec. accuracy. At a wavelength of 2.55 A, this provides a resolution of 3 x 10 -6 A -1 in the scattering vector. This technique has been used to study the anisotropic behavior of the critical parameters B 0 and H/sub c1/, characteristic of the first-order magnetic phase transition which occurs in low-kappa type-II superconductors. Magnetic fields were applied parallel to several crystal axes of a large single-crystal sphere of pure niobium, resulting in well-defined flux-line lattices (FLL). Measurement of the FLL cell area in the intermediate mixed state field region gives the equilibrium flux density B 0 , which results from an attractive interaction between fluxoids. In addition, field variation of the scattered neutron intensity allows measurement of the transition field between the mixed state and intermediate mixed state. This transition field is related to the lower critical field H/sub c1/ and enables its determination to a precision 0.2%. Data at T = 4.3 K display a small anisotropic effect of about 2% in B 0 and 1% in H/sub c1/. Although orientation effects of this magnitude are difficult to resolve by bulk measurements, the neutron data are in accord with magnetization data. Observations regarding the temperature dependence of these parameters also will be presented, and comparisons made with current theoretical models
Controlling the structure of forced convective flow by means of rotating magnetic-field inductors
Sorkin, M.Z.; Mozgirs, O.Kh.
1993-01-01
The forced convective flow generated by a rotating magnetic-field inductor is used in a melt as a means of controlling the transfer of mass and heat in the case of directed crystallization. An obvious advantage in using a rotating field is the generation of azimuthal twisting of the fluid, this providing for an evening out of the crystallization conditions in the azimuthal direction under nonsymmetrical boundary conditions in an actual technological process. From the standpoint of affecting the crystallization processes it would be preferable to use an inductor which would allow alteration of the intensity and of the direction of the meridional flow. Mixing in the form of velocity pulsations generated by the inductor within the melt would be if interest from the standpoint of affecting the crystallization processes, in particular to intensify the crystallization purification. The authors propose the use of a double magnetohydrodynmic rotator which consists of two rotating magnetic-field inductors, separated in altitude, with separate power supplies. The supply of power to the inductors with various current loads allows the generation of a controllable nonuniformity in field distribution and in the azimuthal velocity through the altitude and thus allows control of both the intensity and configuration of the meridional flows. The dual rotator makes it possible to purposefully control the structure of the meridional flows and the pulsation component of velocity and can be recommended for use in processes of directed crystallization as well as in crystallization purification. 4 refs., 3 figs
Kauffmann, Jens; Pillai, Thushara [Astronomy Department, California Institute of Technology, 1200 East California Boulevard, Pasadena, CA 91125 (United States); Goldsmith, Paul F., E-mail: jens.kauffmann@astro.caltech.edu, E-mail: tpillai@astro.caltech.edu [Jet Propulsion Laboratory, California Institute of Technology, 4800 Oak Grove Boulevard, Pasadena, CA 91109 (United States)
2013-12-20
Whether or not molecular clouds and embedded cloud fragments are stable against collapse is of utmost importance for the study of the star formation process. Only 'supercritical' cloud fragments are able to collapse and form stars. The virial parameter α = M {sub vir}/M, which compares the virial mass to the actual mass, provides one way to gauge stability against collapse. Supercritical cloud fragments are characterized by α ≲ 2, as indicated by a comprehensive stability analysis considering perturbations in pressure and density gradients. Past research has suggested that virial parameters α ≳ 2 prevail in clouds. This would suggest that collapse toward star formation is a gradual and relatively slow process and that magnetic fields are not needed to explain the observed cloud structure. Here, we review a range of very recent observational studies that derive virial parameters <<2 and compile a catalog of 1325 virial parameter estimates. Low values of α are in particular observed for regions of high-mass star formation (HMSF). These observations may argue for a more rapid and violent evolution during collapse. This would enable 'competitive accretion' in HMSF, constrain some models of 'monolithic collapse', and might explain the absence of high-mass starless cores. Alternatively, the data could point at the presence of significant magnetic fields ∼1 mG at high gas densities. We examine to what extent the derived observational properties might be biased by observational or theoretical uncertainties. For a wide range of reasonable parameters, our conclusions appear to be robust with respect to such biases.
Correlation of Magnetic Fields with Solar Wind Plasma Parameters at 1AU
Shen, F.
2017-12-01
The physical parameters of the solar wind observed in-situ near 1AU have been studied for several decades, and relationships between them, such as the positive correlation between the solar wind plasma temperature T and velocity V, and the negative correlation between density N and velocity V, are well known. However, the magnetic field intensity does not appear to be well correlated with any individual plasma parameter. In this paper, we discuss previously under-reported correlations between B and the combined plasma parameters √NV2 as well as between B and √NT. These two correlations are strong during the periods of corotating interaction regions and high speed streams, moderate during intervals of slow solar wind, and rather poor during the passage of interplanetary coronal mass ejections. The results indicate that the magnetic pressure in the solar wind is well correlated both with the plasma dynamic pressure and the thermal pressure. Then, we employ a 3D MHD model to simulate the formation of the relationships between the magnetic strength B and √NV2 as well as √NT observed at 1AU. The inner boundary condition is derived by empirical models, with the magnetic field and density are optional. Five kinds of boundary conditions at the inner boundary of heliosphere are tested. In the cases that the magnetic field is related to speed at the inner boundary, the correlation coefficients between B and √NV2 as well as between B and √NT are even higher than that in the observational results. At 1AU the simulated radial magnetic field shows little latitude dependence, which matches the observation of Ulysses. Most of the modeled characters in these cases are closer to observation than others. This inner boundary condition may more accurately characterize Sun's magnetic influence on the heliosphere. The new input may be able to improve the simulation of CME propagation in the inner heliosphere and the space weather forecasting.
TEMPORAL AND SPATIAL RELATIONSHIP OF FLARE SIGNATURES AND THE FORCE-FREE CORONAL MAGNETIC FIELD
Thalmann, J. K.; Veronig, A.; Su, Y., E-mail: julia.thalmann@uni-graz.at [Institute of Physics/IGAM, University of Graz, Universitätsplatz 5/II, A-8010 Graz (Austria)
2016-08-01
We investigate the plasma and magnetic environment of active region NOAA 11261 on 2011 August 2 around a GOES M1.4 flare/CME (SOL2011-08-02T06:19). We compare coronal emission at the (extreme) ultraviolet and X-ray wavelengths, using SDO AIA and RHESSI images, in order to identify the relative timing and locations of reconnection-related sources. We trace flare ribbon signatures at ultraviolet wavelengths in order to pin down the intersection of previously reconnected flaring loops in the lower solar atmosphere. These locations are used to calculate field lines from three-dimensional (3D) nonlinear force-free magnetic field models, established on the basis of SDO HMI photospheric vector magnetic field maps. Using this procedure, we analyze the quasi-static time evolution of the coronal model magnetic field previously involved in magnetic reconnection. This allows us, for the first time, to estimate the elevation speed of the current sheet’s lower tip during an on-disk observed flare as a few kilometers per second. A comparison to post-flare loops observed later above the limb in STEREO EUVI images supports this velocity estimate. Furthermore, we provide evidence for an implosion of parts of the flaring coronal model magnetic field, and identify the corresponding coronal sub-volumes associated with the loss of magnetic energy. Finally, we spatially relate the build up of magnetic energy in the 3D models to highly sheared fields, established due to the dynamic relative motions of polarity patches within the active region.
Lyell, Margaret J.
1992-01-01
The development of acoustic levitation systems has provided a technology with which to undertake droplet studies as well as do containerless processing experiments in a microgravity environment. Acoustic levitation chambers utilize radiation pressure forces to position/manipulate the drop. Oscillations can be induced via frequency modulation of the acoustic wave, with the modulated acoustic radiation vector acting as the driving force. To account for tangential as well as radial forcing, it is necessary that the viscous effects be included in the acoustic field. The method of composite expansions is employed in the determination of the acoustic field with viscous effects.
Talantsev, Evgueni [Robinson Research Institute, Victoria University of Wellington, Lower Hutt (New Zealand); Crump, Wayne P.; Tallon, Jeffery L. [Robinson Research Institute, Victoria University of Wellington, Lower Hutt (New Zealand); MacDiarmid Institute for Advanced Materials and Nanotechnology, Lower Hutt (New Zealand)
2017-12-15
Key questions for any superconductor include: what is its maximum dissipation-free electrical current (its 'critical current') and can this be used to extract fundamental thermodynamic parameters? Present models focus on depinning of magnetic vortices and implicate materials engineering to maximise pinning performance. But recently we showed that the self-field critical current for thin films is a universal property, independent of microstructure, controlled only by the penetration depth. Here, using an extended BCS-like model, we calculate the penetration depth from the temperature dependence of the superconducting energy gap thus allowing us to fit self-field critical current data. In this way we extract from the T-dependent gap a set of key thermodynamic parameters, the ground-state penetration depth, energy gap and jump in electronic specific heat. Our fits to 79 available data sets, from zinc nanowires to compressed sulphur hydride with critical temperatures of 0.65 to 203 K, respectively, are excellent and the extracted parameters agree well with reported bulk values. Samples include thin films, wires or nanowires of single- or multi-band s-wave and d-wave superconductors of either type I or type II. For multiband or multiphase samples we accurately recover individual band contributions and phase fractions. (copyright 2017 by WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
Marzook, E.A.; Marzook, F.A.
2016-01-01
The Present study was designed to study the effect of exposure to electromagnetic field (EMF), emitted from a cellular tower for mobile phone on some biochemical and haematological parameters in male albino rats and to evaluate of the possible protective role of the antioxidant glutathione enhancer on the studied parameters. Three groups of rats were studied, the control (unexposed), the exposed and the treated exposed groups. Exposed groups were subjected to EMF at frequency of 900 MHz, with a peak power of about 60 W, power density of 0.05 mW/ cm"2 at the site of exposure for 24 h/ day for 8 weeks, at the same time treated group was supplied with oral injection of glutathione enhancer three times weekly. At the end of experiment, serum levels of thyroid stimulating hormone (TSH), calcium (Ca), uric acid, malondialdehyde (MDA) beside, the activity of lactate dehydrogenase (LDH) were measured also, some haematological parameters were estimated. Impairment of TSH and serum calcium was expressed by a decrease in serum levels of the exposed group. Meanwhile, serum level of MDA, uric acid and the activity of LDH were increased by exposure. The haematological studies revealed that, exposure to electromagnetic spectrum induced significant reduction in red blood cell counts (RBC's), and haemoglobin concentration (Hb), meanwhile reticulocyte count (Ret) was elevated. The leucocyte counts (WBC's) and platelets count were not affected by exposure. The study demonstrated that glutathione enhancer can attenuate the side effects of exposure to electromagnetic field.
Zhang Longcai [Applied Superconductivity Laboratory, P.O. Box 152, Southwest Jiaotong University, Chengdu, Sichuan 610031 (China)], E-mail: zhlcai2000@163.com; Wang Suyu; Wang Jiasu; Zheng Jun [Applied Superconductivity Laboratory, P.O. Box 152, Southwest Jiaotong University, Chengdu, Sichuan 610031 (China)
2007-12-01
Superconducting maglev vehicle is one of the most promising applications of HTS bulks. In such a system, the HTS bulks are always exposed to time-varying external magnetic field, which is generated by the inhomogeneous surface magnetic field of the NdFeB guideway. So it is required to study whether the guidance force of the bulks is influenced by the inhomogeneity. In this paper, we studied the characteristics of the guidance force relaxation between the HTS bulk and the NdFeB guideway by an experiment in which AC external magnetic field generated by an electromagnet was used to simulate the time-varying external magnetic field caused by the inhomogeneity of the guideway. From the experiment results, it was found that the guidance force was decreased with the application of the AC external magnetic field, and the decay increased with the amplitude and was almost independent of the frequency.
Cole, Daniel J; Payne, Mike C; Csányi, Gábor; Spearing, S Mark; Colombi Ciacchi, Lucio
2007-11-28
We have developed a classical two- and three-body interaction potential to simulate the hydroxylated, natively oxidized Si surface in contact with water solutions, based on the combination and extension of the Stillinger-Weber potential and of a potential originally developed to simulate SiO(2) polymorphs. The potential parameters are chosen to reproduce the structure, charge distribution, tensile surface stress, and interactions with single water molecules of a natively oxidized Si surface model previously obtained by means of accurate density functional theory simulations. We have applied the potential to the case of hydrophilic silicon wafer bonding at room temperature, revealing maximum room temperature work of adhesion values for natively oxidized and amorphous silica surfaces of 97 and 90 mJm(2), respectively, at a water adsorption coverage of approximately 1 ML. The difference arises from the stronger interaction of the natively oxidized surface with liquid water, resulting in a higher heat of immersion (203 vs 166 mJm(2)), and may be explained in terms of the more pronounced water structuring close to the surface in alternating layers of larger and smaller densities with respect to the liquid bulk. The computed force-displacement bonding curves may be a useful input for cohesive zone models where both the topographic details of the surfaces and the dependence of the attractive force on the initial surface separation and wetting can be taken into account.
Hopkins, David L; Holman, Benjamin W B; van de Ven, Remy J
2015-02-01
Carcase pH and temperature decline rates influence lamb tenderness; therefore pH decline parameters are beneficial when modelling tenderness. These include pH at temperature 18 °C (pH@Temp18), temperature when pH is 6 (Temp@pH6), and pH at 24 h post-mortem (pH24). This study aimed to establish a relationship between shear force (SF) as a proxy for tenderness and carcase pH decline parameters estimated using both linear and spline estimation models for the m. longissimus lumborum (LL). The study also compared abattoirs regarding their achievement of ideal pH decline, indicative of optimal tenderness. Based on SF measurements of LL and m. semimembranosus collected as part of the Information Nucleus slaughter programme (CRC for Sheep Industry Innovation) this study found significant relationships between tenderness and pH24LL, consistent across the meat cuts and ageing periods examined. Achievement of ideal pH decline was shown not to have significantly differed across abattoirs, although rates of pH decline varied significantly across years within abattoirs.
3D stochastic inversion and joint inversion of potential fields for multi scale parameters
Shamsipour, Pejman
In this thesis we present the development of new techniques for the interpretation of potential field (gravity and magnetic data), which are the most widespread economic geophysical methods used for oil and mineral exploration. These new techniques help to address the long-standing issue with the interpretation of potential fields, namely the intrinsic non-uniqueness inversion of these types of data. The thesis takes the form of three papers (four including Appendix), which have been published, or soon to be published, in respected international journals. The purpose of the thesis is to introduce new methods based on 3D stochastical approaches for: 1) Inversion of potential field data (magnetic), 2) Multiscale Inversion using surface and borehole data and 3) Joint inversion of geophysical potential field data. We first present a stochastic inversion method based on a geostatistical approach to recover 3D susceptibility models from magnetic data. The aim of applying geostatistics is to provide quantitative descriptions of natural variables distributed in space or in time and space. We evaluate the uncertainty on the parameter model by using geostatistical unconditional simulations. The realizations are post-conditioned by cokriging to observation data. In order to avoid the natural tendency of the estimated structure to lay near the surface, depth weighting is included in the cokriging system. Then, we introduce algorithm for multiscale inversion, the presented algorithm has the capability of inverting data on multiple supports. The method involves four main steps: i. upscaling of borehole parameters (It could be density or susceptibility) to block parameters, ii. selection of block to use as constraints based on a threshold on kriging variance, iii. inversion of observation data with selected block densities as constraints, and iv. downscaling of inverted parameters to small prisms. Two modes of application are presented: estimation and simulation. Finally, a novel
Bankar, Prashant K.; More, Mahendra A., E-mail: mam@physics.unipune.ac.in [Center for Advanced Studies in Materials Science and Condensed Matter Physics, Department of Physics, University of Pune, Pune-411007 (India); Patil, Sandip S. [Department of Physics, Modern College of Arts, Science and Commerce, Shivajinagar, Pune-411005. India (India)
2015-06-24
Polyaniline (PANI) nanostructures have been synthesized by simple chemical oxidation route at different monomer concentration along with variation in synthesis temperature. The effect of variation of synthesis parameters has been revealed using different characterization techniques. The structural and morphological characterization of the synthesized PANI nanostructures was carried out by scanning electron microscopy (SEM), transmission electron microscopy (TEM), whereas Fourier Transform Infrared spectroscopy (FTIR) has been used to reveal the chemical properties. With the variation in the synthesis temperature and monomer concentration, various morphologies characterized by formation of PANI nanoparticles, nanofibres, nanotubes and nanospheres, are revealed from the SEM analysis. The FTIR analysis reveals the formation of conducting state of PANI under prevailing experimental conditions. The field emission investigation of the conducting PANI nanotubes was performed in all metal UHV system at base pressure of 1x10{sup −8} mbar. The turn on field required to draw emission of 1 nA current was observed to be ∼ 2.2 V/μm and threshold field (corresponding to emission current density of 1 µA/cm2) was found to be 3.2 V/μm. The emission current was observed to be stable for more than three hours at a preset value 1 µA. The simple synthesis route and good field emission characteristics indicate potential of PANI nanofibres as a promising emitter for field emission based micro/nano devices.
Wang, Hongcheng; Wu, Liqun; Zhang, Ting; Chen, Rangrang; Zhang, Linan
2018-07-10
Stable continuous micro-feeding of fine cohesive powders has recently gained importance in many fields. However, it remains a great challenge in practice because of the powder aggregate caused by interparticle cohesive forces in small capillaries. This paper describes a novel method of feeding fine cohesive powder actuated by a pulse inertia force and acoustic radiation force simultaneously in an ultrasonic standing wave field using a tapered glass nozzle. Nozzles with different outlet diameters are fabricated using glass via a heating process. A pulse inertia force is excited to drive powder movement to the outlet section of the nozzle in a consolidated columnar rod mode. An acoustic radiation force is generated to suspend the particles and make the rod break into large quantities of small agglomerates which impact each other randomly. So the aggregation phenomenon in the fluidization of cohesive powders can be eliminated. The suspended powder is discharged continuously from the nozzle orifice owing to the self-gravities and collisions between the inner particles. The micro-feeding rates can be controlled accurately and the minimum values for RespitoseSV003 and Granulac230 are 0.4 mg/s and 0.5 mg/s respectively. The relative standard deviations of all data points are below 0.12, which is considerably smaller than those of existing vibration feeders with small capillaries. Copyright © 2018 Elsevier B.V. All rights reserved.
The Influence of the Axial Magnetic Field Upon- the Coaxial Plasma Gun Parameters
El-Aragi, G.M.; El-Demardash, A.
2001-01-01
This study concerns with the influence of an applied axial magnetic field upon the electrical parameters and on the brightness (luminance) of argon plasma. The brightness was measured by with a photomultiplier type of IP28 RCA. The experimental results are investigated with plasma gun device operated with argon gas at a pressure of 3.5 Torr. An axial time independent magnetic field with intensity of 550 G is introduced along the plasma current sheath axial region, within the annular space between the two coaxial electrodes. From the measurements of the discharge current I(t) and the voltage V(t), the electrical discharge parameters of the plasma gun device and the plasma current sheath implosion velocity are estimated, in normal mode of plasma gun operation and in the mode of presence external axial magnetic field. A comparison between these two modes is studied. It was found that the thickness of skin-layer δ about 0.01 cm and the wavelength λ, of the perturbation about 1.3 cm i.e. the instability has been satisfied. The growth rate γ of the instability about 10 6 sec -1 . (author)
Pantaleo, Michele; Walter, Thomas
2013-04-01
Temperature monitoring is a widespread procedure in the frame of volcano hazard monitoring. Indeed temperature changes are expected to reflect changes in volcanic activity. We propose a new approach, within the thermal monitoring, which is meant to shed light on the parameters controlling the fluid pathways and the fumarole sites by using infrared measurements. Ground-based infrared cameras allow one to remotely image the spatial distribution, geometric pattern and amplitude of fumarole fields on volcanoes at metre to centimetre resolution. Infrared mosaics and time series are generated and interpreted, by integrating geological field observations and modeling, to define the setting of the volcanic degassing system at shallow level. We present results for different volcano morphologies and show that lithology, structures and topography control the appearance of fumarole field by the creation of permeability contrasts. We also show that the relative importance of those parameters is site-dependent. Deciphering the setting of the degassing system is essential for hazard assessment studies because it would improve our understanding on how the system responds to endogenous or exogenous modification.
Yeung, Chuck
2018-06-01
The assumption that the local order parameter is related to an underlying spatially smooth auxiliary field, u (r ⃗,t ) , is a common feature in theoretical approaches to non-conserved order parameter phase separation dynamics. In particular, the ansatz that u (r ⃗,t ) is a Gaussian random field leads to predictions for the decay of the autocorrelation function which are consistent with observations, but distinct from predictions using alternative theoretical approaches. In this paper, the auxiliary field is obtained directly from simulations of the time-dependent Ginzburg-Landau equation in two and three dimensions. The results show that u (r ⃗,t ) is equivalent to the distance to the nearest interface. In two dimensions, the probability distribution, P (u ) , is well approximated as Gaussian except for small values of u /L (t ) , where L (t ) is the characteristic length-scale of the patterns. The behavior of P (u ) in three dimensions is more complicated; the non-Gaussian region for small u /L (t ) is much larger than that in two dimensions but the tails of P (u ) begin to approach a Gaussian form at intermediate times. However, at later times, the tails of the probability distribution appear to decay faster than a Gaussian distribution.
Jiang Hualiang
2010-11-01
Full Text Available Abstract Background Conformational sampling for small molecules plays an essential role in drug discovery research pipeline. Based on multi-objective evolution algorithm (MOEA, we have developed a conformational generation method called Cyndi in the previous study. In this work, in addition to Tripos force field in the previous version, Cyndi was updated by incorporation of MMFF94 force field to assess the conformational energy more rationally. With two force fields against a larger dataset of 742 bioactive conformations of small ligands extracted from PDB, a comparative analysis was performed between pure force field based method (FFBM and multiple empirical criteria based method (MECBM hybrided with different force fields. Results Our analysis reveals that incorporating multiple empirical rules can significantly improve the accuracy of conformational generation. MECBM, which takes both empirical and force field criteria as the objective functions, can reproduce about 54% (within 1Å RMSD of the bioactive conformations in the 742-molecule testset, much higher than that of pure force field method (FFBM, about 37%. On the other hand, MECBM achieved a more complete and efficient sampling of the conformational space because the average size of unique conformations ensemble per molecule is about 6 times larger than that of FFBM, while the time scale for conformational generation is nearly the same as FFBM. Furthermore, as a complementary comparison study between the methods with and without empirical biases, we also tested the performance of the three conformational generation methods in MacroModel in combination with different force fields. Compared with the methods in MacroModel, MECBM is more competitive in retrieving the bioactive conformations in light of accuracy but has much lower computational cost. Conclusions By incorporating different energy terms with several empirical criteria, the MECBM method can produce more reasonable conformational
Impact of Reservoir Fluid Saturation on Seismic Parameters: Endrod Gas Field, Hungary
El Sayed, Abdel Moktader A.; El Sayed, Nahla A.
2017-12-01
Outlining the reservoir fluid types and saturation is the main object of the present research work. 37 core samples were collected from three different gas bearing zones in the Endrod gas field in Hungary. These samples are belonging to the Miocene and the Upper - Lower Pliocene. These samples were prepared and laboratory measurements were conducted. Compression and shear wave velocity were measured using the Sonic Viewer-170-OYO. The sonic velocities were measured at the frequencies of 63 and 33 kHz for compressional and shear wave respectively. All samples were subjected to complete petrophysical investigations. Sonic velocities and mechanical parameters such as young’s modulus, rigidity, and bulk modulus were measured when samples were saturated by 100%-75%-0% brine water. Several plots have been performed to show the relationship between seismic parameters and saturation percentages. Robust relationships were obtained, showing the impact of fluid saturation on seismic parameters. Seismic velocity, Poisson’s ratio, bulk modulus and rigidity prove to be applicable during hydrocarbon exploration or production stages. Relationships among the measured seismic parameters in gas/water fully and partially saturated samples are useful to outline the fluid type and saturation percentage especially in gas/water transitional zones.
A New Method for Determining Optimal Regularization Parameter in Near-Field Acoustic Holography
Yue Xiao
2018-01-01
Full Text Available Tikhonov regularization method is effective in stabilizing reconstruction process of the near-field acoustic holography (NAH based on the equivalent source method (ESM, and the selection of the optimal regularization parameter is a key problem that determines the regularization effect. In this work, a new method for determining the optimal regularization parameter is proposed. The transfer matrix relating the source strengths of the equivalent sources to the measured pressures on the hologram surface is augmented by adding a fictitious point source with zero strength. The minimization of the norm of this fictitious point source strength is as the criterion for choosing the optimal regularization parameter since the reconstructed value should tend to zero. The original inverse problem in calculating the source strengths is converted into a univariate optimization problem which is solved by a one-dimensional search technique. Two numerical simulations with a point driven simply supported plate and a pulsating sphere are investigated to validate the performance of the proposed method by comparison with the L-curve method. The results demonstrate that the proposed method can determine the regularization parameter correctly and effectively for the reconstruction in NAH.
Boscá, A.; Pedrós, J.; Martínez, J.; Calle, F.
2015-01-01
Due to its intrinsic high mobility, graphene has proved to be a suitable material for high-speed electronics, where graphene field-effect transistor (GFET) has shown excellent properties. In this work, we present a method for extracting relevant electrical parameters from GFET devices using a simple electrical characterization and a model fitting. With experimental data from the device output characteristics, the method allows to calculate parameters such as the mobility, the contact resistance, and the fixed charge. Differentiated electron and hole mobilities and direct connection with intrinsic material properties are some of the key aspects of this method. Moreover, the method output values can be correlated with several issues during key fabrication steps such as the graphene growth and transfer, the lithographic steps, or the metalization processes, providing a flexible tool for quality control in GFET fabrication, as well as a valuable feedback for improving the material-growth process
Moussawi, Ali
2013-10-01
We revisit here the concept of the constitutive relation error for the identification of elastic material parameters based on image correlation. An additional concept, so called constitutive compatibility of stress, is introduced defining a subspace of the classical space of statically admissible stresses. The key idea is to define stresses as compatible with the observed deformation field through the chosen class of constitutive equation. This makes possible the uncoupling of the identification of stress from the identification of the material parameters. As a result, the global cost of the identification is strongly reduced. This uncoupling also leads to parametrized solutions in cases where the solution is non-unique as demonstrated on 2D numerical examples. © 2013 Elsevier B.V.
Boscá, A., E-mail: alberto.bosca@upm.es [Instituto de Sistemas Optoelectrónicos y Microtecnología, Universidad Politécnica de Madrid, Madrid 28040 (Spain); Dpto. de Ingeniería Electrónica, E.T.S.I. de Telecomunicación, Universidad Politécnica de Madrid, Madrid 28040 (Spain); Pedrós, J. [Instituto de Sistemas Optoelectrónicos y Microtecnología, Universidad Politécnica de Madrid, Madrid 28040 (Spain); Campus de Excelencia Internacional, Campus Moncloa UCM-UPM, Madrid 28040 (Spain); Martínez, J. [Instituto de Sistemas Optoelectrónicos y Microtecnología, Universidad Politécnica de Madrid, Madrid 28040 (Spain); Dpto. de Ciencia de Materiales, E.T.S.I de Caminos, Canales y Puertos, Universidad Politécnica de Madrid, Madrid 28040 (Spain); Calle, F. [Instituto de Sistemas Optoelectrónicos y Microtecnología, Universidad Politécnica de Madrid, Madrid 28040 (Spain); Dpto. de Ingeniería Electrónica, E.T.S.I. de Telecomunicación, Universidad Politécnica de Madrid, Madrid 28040 (Spain); Campus de Excelencia Internacional, Campus Moncloa UCM-UPM, Madrid 28040 (Spain)
2015-01-28
Due to its intrinsic high mobility, graphene has proved to be a suitable material for high-speed electronics, where graphene field-effect transistor (GFET) has shown excellent properties. In this work, we present a method for extracting relevant electrical parameters from GFET devices using a simple electrical characterization and a model fitting. With experimental data from the device output characteristics, the method allows to calculate parameters such as the mobility, the contact resistance, and the fixed charge. Differentiated electron and hole mobilities and direct connection with intrinsic material properties are some of the key aspects of this method. Moreover, the method output values can be correlated with several issues during key fabrication steps such as the graphene growth and transfer, the lithographic steps, or the metalization processes, providing a flexible tool for quality control in GFET fabrication, as well as a valuable feedback for improving the material-growth process.
Action-at-a-distance metamaterials: Distributed local actuation through far-field global forces
Hedayati, R.; Mirzaali, M. J.; Vergani, L.; Zadpoor, A. A.
2018-03-01
Mechanical metamaterials are a sub-category of designer materials where the geometry of the material at the small-scale is rationally designed to give rise to unusual properties and functionalities. Here, we propose the concept of "action-at-a-distance" metamaterials where a specific pattern of local deformation is programmed into the fabric of (cellular) materials. The desired pattern of local actuation could then be achieved simply through the application of one single global and far-field force. We proposed graded designs of auxetic and conventional unit cells with changing Poisson's ratios as a way of making "action-at-a-distance" metamaterials. We explored five types of graded designs including linear, two types of radial gradients, checkered, and striped. Specimens were fabricated with indirect additive manufacturing and tested under compression, tension, and shear. Full-field strain maps measured with digital image correlation confirmed different patterns of local actuation under similar far-field strains. These materials have potential applications in soft (wearable) robotics and exosuits.
Action-at-a-distance metamaterials: Distributed local actuation through far-field global forces
R. Hedayati
2018-03-01
Full Text Available Mechanical metamaterials are a sub-category of designer materials where the geometry of the material at the small-scale is rationally designed to give rise to unusual properties and functionalities. Here, we propose the concept of “action-at-a-distance” metamaterials where a specific pattern of local deformation is programmed into the fabric of (cellular materials. The desired pattern of local actuation could then be achieved simply through the application of one single global and far-field force. We proposed graded designs of auxetic and conventional unit cells with changing Poisson’s ratios as a way of making “action-at-a-distance” metamaterials. We explored five types of graded designs including linear, two types of radial gradients, checkered, and striped. Specimens were fabricated with indirect additive manufacturing and tested under compression, tension, and shear. Full-field strain maps measured with digital image correlation confirmed different patterns of local actuation under similar far-field strains. These materials have potential applications in soft (wearable robotics and exosuits.
Effects of kinesthetic and cutaneous stimulation during the learning of a viscous force field.
Rosati, Giulio; Oscari, Fabio; Pacchierotti, Claudio; Prattichizzo, Domenico
2014-01-01
Haptic stimulation can help humans learn perceptual motor skills, but the precise way in which it influences the learning process has not yet been clarified. This study investigates the role of the kinesthetic and cutaneous components of haptic feedback during the learning of a viscous curl field, taking also into account the influence of visual feedback. We present the results of an experiment in which 17 subjects were asked to make reaching movements while grasping a joystick and wearing a pair of cutaneous devices. Each device was able to provide cutaneous contact forces through a moving platform. The subjects received visual feedback about joystick's position. During the experiment, the system delivered a perturbation through (1) full haptic stimulation, (2) kinesthetic stimulation alone, (3) cutaneous stimulation alone, (4) altered visual feedback, or (5) altered visual feedback plus cutaneous stimulation. Conditions 1, 2, and 3 were also tested with the cancellation of the visual feedback of position error. Results indicate that kinesthetic stimuli played a primary role during motor adaptation to the viscous field, which is a fundamental premise to motor learning and rehabilitation. On the other hand, cutaneous stimulation alone appeared not to bring significant direct or adaptation effects, although it helped in reducing direct effects when used in addition to kinesthetic stimulation. The experimental conditions with visual cancellation of position error showed slower adaptation rates, indicating that visual feedback actively contributes to the formation of internal models. However, modest learning effects were detected when the visual information was used to render the viscous field.
An atomistic fingerprint algorithm for learning ab initio molecular force fields
Tang, Yu-Hang; Zhang, Dongkun; Karniadakis, George Em
2018-01-01
Molecular fingerprints, i.e., feature vectors describing atomistic neighborhood configurations, is an important abstraction and a key ingredient for data-driven modeling of potential energy surface and interatomic force. In this paper, we present the density-encoded canonically aligned fingerprint algorithm, which is robust and efficient, for fitting per-atom scalar and vector quantities. The fingerprint is essentially a continuous density field formed through the superimposition of smoothing kernels centered on the atoms. Rotational invariance of the fingerprint is achieved by aligning, for each fingerprint instance, the neighboring atoms onto a local canonical coordinate frame computed from a kernel minisum optimization procedure. We show that this approach is superior over principal components analysis-based methods especially when the atomistic neighborhood is sparse and/or contains symmetry. We propose that the "distance" between the density fields be measured using a volume integral of their pointwise difference. This can be efficiently computed using optimal quadrature rules, which only require discrete sampling at a small number of grid points. We also experiment on the choice of weight functions for constructing the density fields and characterize their performance for fitting interatomic potentials. The applicability of the fingerprint is demonstrated through a set of benchmark problems.
Khrapak, S. A.; Kretschmer, M.; Zhdanov, S. K.; Thomas, H. M.; MOrfill, G. e.; Fortov, V. E.; Lipaev, A. M.; Molotkov, V. I.; Ivanov, A. I.; Turin, M. V.
2005-01-01
The PKE-Nefedov facility onboard the International Space Station (ISS),operational since March, 2'001, has enabled the study of complex (dusty) plasmas under microgravity conditions. A complex plasma is generated by introducing micron sized grains in a capacitively coupled rf discharge. The grains form a cloud inside the bulk of the discharge and can be easily visualized with the help of standard tools-laser illumination and video cameras. In most of the experiments under microgravity conditions the central region of the discharge is free of grains a so called void is formed. Due to recent theoretical advances, showing that the ion drag force can be more than a factor of ten larger than had traditionally been believed, void formation is now through to be a consequence of this (enhanced) interaction. The way this process works is the following: the ions drifting from the central region of a discharge to its walls and electrodes transfer their momentum to the grains pushing them out of the center. However, no direct experimental results on the origin of the void formation were reported so far. In this paper we report new results on the observation of a weak instability of the void-complex plasma interface observed at a relatively low gas pressure (p=12Pa). The instability leads to periodic injections of a relatively small number of particles into the void region (by analogy this effect is called trampoline effect), The trajectories of injected particles are analyzed providing information on the force field and potential energy distribution inside the void. For the relatively low neutral gas pressure used in the experiment a direct comparison with theory involving a model of the ion drag force in the collisionless regime is possible. Such a comparison yields good agreement, implying that we have observed the first experimental confirmation of the ion drag mechanism as being responsible for the void formation. (Author)
Khrapak, S. A.; Kretschmer, M.; Zhdanov, S. K.; Thomas, H. M.; MOrfill, G. e.; Fortov, V. E.; Lipaev, A. M.; Molotkov, V. I.; Ivanov, A. I.; Turin, M. V.
2005-07-01
The PKE-Nefedov facility onboard the International Space Station (ISS),operational since March, 2'001, has enabled the study of complex (dusty) plasmas under microgravity conditions. A complex plasma is generated by introducing micron sized grains in a capacitively coupled rf discharge. The grains form a cloud inside the bulk of the discharge and can be easily visualized with the help of standard tools-laser illumination and video cameras. In most of the experiments under microgravity conditions the central region of the discharge is free of grains a so called void is formed. Due to recent theoretical advances, showing that the ion drag force can be more than a factor of ten larger than had traditionally been believed, void formation is now through to be a consequence of this (enhanced) interaction. The way this process works is the following: the ions drifting from the central region of a discharge to its walls and electrodes transfer their momentum to the grains pushing them out of the center. However, no direct experimental results on the origin of the void formation were reported so far. In this paper we report new results on the observation of a weak instability of the void-complex plasma interface observed at a relatively low gas pressure (p=12Pa). The instability leads to periodic injections of a relatively small number of particles into the void region (by analogy this effect is called trampoline effect), The trajectories of injected particles are analyzed providing information on the force field and potential energy distribution inside the void. For the relatively low neutral gas pressure used in the experiment a direct comparison with theory involving a model of the ion drag force in the collisionless regime is possible. Such a comparison yields good agreement, implying that we have observed the first experimental confirmation of the ion drag mechanism as being responsible for the void formation. (Author)
Kapron, H.
1976-01-01
The investigations of pulsation in the MHD generators are described. The influence of termodynamic parameters pulsation on electric parameters of the MHD generator is presented using the method of little disturbances. The results of this investigation are formulas for momentary and average values of: electrical conductivity, the Hall parameter, current density and intensity of electrical field. Analitical investigations were verified by the experiments. (author)
Low-field NMR logging sensor for measuring hydraulic parameters of model soils
Sucre, Oscar; Pohlmeier, Andreas; Minière, Adrien; Blümich, Bernhard
2011-08-01
SummaryKnowing the exact hydraulic parameters of soils is very important for improving water management in agriculture and for the refinement of climate models. Up to now, however, the investigation of such parameters has required applying two techniques simultaneously which is time-consuming and invasive. Thus, the objective of this current study is to present only one technique, i.e., a new non-invasive method to measure hydraulic parameters of model soils by using low-field nuclear magnetic resonance (NMR). Hereby, two model clay or sandy soils were respectively filled in a 2 m-long acetate column having an integrated PVC tube. After the soils were completely saturated with water, a low-field NMR sensor was moved up and down in the PVC tube to quantitatively measure along the whole column the initial water content of each soil sample. Thereafter, both columns were allowed to drain. Meanwhile, the NMR sensor was set at a certain depth to measure the water content of that soil slice. Once the hydraulic equilibrium was reached in each of the two columns, a final moisture profile was taken along the whole column. Three curves were subsequently generated accordingly: (1) the initial moisture profile, (2) the evolution curve of the moisture depletion at that particular depth, and (3) the final moisture profile. All three curves were then inverse analyzed using a MATLAB code over numerical data produced with the van Genuchten-Mualem model. Hereby, a set of values ( α, n, θr and θs) was found for the hydraulic parameters for the soils under research. Additionally, the complete decaying NMR signal could be analyzed through Inverse Laplace Transformation and averaged on the 1/ T2 space. Through measurement of the decay in pure water, the effect on the relaxation caused by the sample could be estimated from the obtained spectra. The migration of the sample-related average with decreasing saturation speaks for a enhancement of the surface relaxation as the soil dries, in
Kripal, Ram, E-mail: ram_kripal2001@rediffmail.com; Yadav, Awadhesh Kumar, E-mail: aky.physics@gmail.com
2015-06-15
Zero field splitting parameters (ZFSPs) D and E of Cr{sup 3+} ion doped ammonium oxalate monohydrate (AOM) are calculated with formula using the superposition model. The theoretically calculated ZFSPs for Cr{sup 3+} in AOM crystal are compared with the experimental value obtained by electron paramagnetic resonance (EPR). Theoretical ZFSPs are in good agreement with the experimental ones. The energy band positions of optical absorption spectra of Cr{sup 3+} in AOM crystal calculated with CFA package are in good match with the experimental values.
Irradiation-induced void evolution in iron: A phase-field approach with atomistic derived parameters
Wang Yuan-Yuan; Ding Jian-Hua; Huang Shao-Song; Zhao Ji-Jun; Liu Wen-Bo; Ke Xiao-Qin; Wang Yun-Zhi; Zhang Chi
2017-01-01
A series of material parameters are derived from atomistic simulations and implemented into a phase field (PF) model to simulate void evolution in body-centered cubic (bcc) iron subjected to different irradiation doses at different temperatures. The simulation results show good agreement with experimental observations — the porosity as a function of temperature varies in a bell-shaped manner and the void density monotonically decreases with increasing temperatures; both porosity and void density increase with increasing irradiation dose at the same temperature. Analysis reveals that the evolution of void number and size is determined by the interplay among the production, diffusion and recombination of vacancy and interstitial. (paper)
Ivo Doležel
2014-04-01
Full Text Available An advanced way of induction heating of nonmagnetic billets is discussed and modeled. The billet rotates in a stationary magnetic field produced by unmoving high-parameter permanent magnets fixed on magnetic circuit of an appropriate shape. The mathematical model of the problem consisting of two coupled partial differential equations is solved numerically, in the monolithic formulation. Computations are carried out using our own code Agros2D based on a fully adaptive higher-order finite element method. The most important results are verified experimentally on our own laboratory device.
Dynamic response of carbon nanotube field-effect transistors analyzed by S-parameters measurement
Bethoux, J.-M. [Institut d' Electronique, de Microelectronique et de Nanotechnologie, C.N.R.S. U.M.R. 8520, BP 60069, F-59652, Villeneuve d' Ascq Cedex (France); Happy, H. [Institut d' Electronique, de Microelectronique et de Nanotechnologie, C.N.R.S. U.M.R. 8520, BP 60069, F-59652, Villeneuve d' Ascq Cedex (France)]. E-mail: henri.happy@iemn.univ-lille1.fr; Dambrine, G. [Institut d' Electronique, de Microelectronique et de Nanotechnologie, C.N.R.S. U.M.R. 8520, BP 60069, F-59652, Villeneuve d' Ascq Cedex (France); Derycke, V. [Laboratoire d' Electronique Moleculaire, SPEC, Commissariat a l' Energie Atomique, Saclay F-91191, Gif sur Yvette Cedex (France); Goffman, M. [Laboratoire d' Electronique Moleculaire, SPEC, Commissariat a l' Energie Atomique, Saclay F-91191, Gif sur Yvette Cedex (France); Bourgoin, J.-P. [Laboratoire d' Electronique Moleculaire, SPEC, Commissariat a l' Energie Atomique, Saclay F-91191, Gif sur Yvette Cedex (France)
2006-12-15
Carbon nanotube field-effect transistors (CN-FET) with a metallic back gate have been fabricated. By assembling a number of CNs in parallel, driving currents in the mA range have been obtained. The dynamic response of the CN-FETs has been investigated through S-parameters measurements. A current gain (|H {sub 21}|{sup 2}) cut-off frequency (f {sub t}) of 8 GHz, and a maximum stable gain (MSG) value of 10 dB at 1 GHz have been obtained. The extraction of an equivalent circuit is proposed.
Dynamic response of carbon nanotube field-effect transistors analyzed by S-parameters measurement
Bethoux, J.-M.; Happy, H.; Dambrine, G.; Derycke, V.; Goffman, M.; Bourgoin, J.-P.
2006-01-01
Carbon nanotube field-effect transistors (CN-FET) with a metallic back gate have been fabricated. By assembling a number of CNs in parallel, driving currents in the mA range have been obtained. The dynamic response of the CN-FETs has been investigated through S-parameters measurements. A current gain (|H 21 | 2 ) cut-off frequency (f t ) of 8 GHz, and a maximum stable gain (MSG) value of 10 dB at 1 GHz have been obtained. The extraction of an equivalent circuit is proposed
Volume pinning force and upper critical field of irradiated Nb3Sn
Maier, P.; Seibt, E.
1981-01-01
Irradiation by neutrons and ions in A15 superconductors (Nb 3 Sn, V 3 Ga) exerts a stronger influence on the pinning behavior than in nonordered alloys (NbTi). In this work it is shown for deuteron irradiated Nb 3 /Sn wires prepared by the bronze process that the dose curve of the volume pinning force P/sub V/ can be conveniently described by a sum of two terms, due to the grain boundary pinning and to the radiation pinning, respectively. After deduction of the contribution by the radiation-induced pinning centers, good agreement is obtained between the measured P/sub V/ values and those calculated using the upper critical field B/sub c/2 and the transition temperature T/sub c/ on the basis of the irradiation fluence. The use of a theoretical relationship between B/sub c/2 and T/sub c/ is supported by measured values. Application to multifilamentary superconductors with high current carrying capabilities simplifies the calculation of P/sub V/, since the radiation induced volume pinning force can be neglected
Evaluation of carbohydrate molecular mechanical force fields by quantum mechanical calculations
Hemmingsen, Lars Bo Stegeager; Madsen, D.E.; Esbensen, A.L.
2004-01-01
of the (gg, gt and tg) rotamers of methyl alpha-D-glucopyranoside and methyl alpha-D-galactopyranoside are (0.13, 0.00, 0.15) and (0.64, 0.00, 0.77) kcal/mol. respectively. The results of the quantum mechanical calculations are compared with the results of calculations using the 20 second...... for monosaccharide carbohydrate benchmark systems. Selected results are: (i) The interaction energy of the alpha-D-alucopyranose-H2O heterodimer is estimated to be 4.9 kcal/mol, using a composite method including terms at highly correlated (CCSD(T)) level. Most molecular mechanics force fields are in error...
Research on desulfurisation of fine coal under compounding the physics force field
Tao, Y.; Fu, D.; Tao, D.; Liu, J.; Zhao, Y. [China University of Mining and Technology, Xuzhou (China)
2005-08-15
Desulphurization experiment carried on under compounding the physics force field was described for -0.5 mm fine particle of high sulphur coal. The experiment factorial plan of desulphurization on centrifugal gravity Falcon separator was designed and its results were analyzed by using Design-Expert 6.0 software. The 2-reactor interaction relation model between comprehensive desulphurization efficiency of pyrite sulphur and different operation variable was drawn, i.e. 2 FI model, and the 2-factor interaction on pyrite desulphurization efficiency of the operation factors differently was analyzed. The interaction on pyrite desulphurization efficiency of feed rate and feed concentration is significant. The optimization test condition for desulphurization was proposed by Design-Expert 6.0, and comprehensive desulphurization efficiency of 86.90% can be achieved. 5 refs., 3 figs., 7 tabs.
Predictions of Phase Separation in Three-Component Lipid Membranes by the MARTINI Force Field
Davis, Ryan S.; Sunil Kumar, P. B.; Sperotto, Maria Maddalena
2013-01-01
The phase behavior of the coarse-grained MARTINI model for three-component lipid bilayers composed of dipalmytoyl-phosphatidylcholine (DPPC), cholesterol (Chol), and an unsaturated phosphatidylcholine (PC) was systematically investigated by molecular dynamics simulations. The aim of this study...... is to understand which types of unsaturated PC induce the formation of thermodynamically stable coexisting phases when added to mixtures of DPPC and Chol and to unravel the mechanisms that drive phase separation in such three-component mixtures. Our simulations indicate that the currently used MARTINI force field...... PCs, such as dilinoleyl-phosphatidylcholine (DUPC) and diarachidonoyl-phosphatidylcholine (DAPC). Through systematic tweaking of the interactions between the hydrophobic groups of the PC molecules, we show that the appearance of phase separation in three-component lipid bilayers, as modeled through...
Plasmonic micropillars for precision cell force measurement across a large field-of-view
Xiao, Fan; Wen, Ximiao; Tan, Xing Haw Marvin; Chiou, Pei-Yu
2018-01-01
A plasmonic micropillar platform with self-organized gold nanospheres is reported for the precision cell traction force measurement across a large field-of-view (FOV). Gold nanospheres were implanted into the tips of polymer micropillars by annealing gold microdisks with nanosecond laser pulses. Each gold nanosphere is physically anchored in the center of a pillar tip and serves as a strong, point-source-like light scattering center for each micropillar. This allows a micropillar to be clearly observed and precisely tracked even under a low magnification objective lens for the concurrent and precision measurement across a large FOV. A spatial resolution of 30 nm for the pillar deflection measurement has been accomplished on this platform with a 20× objective lens.
Mind as a force field: comments on a new interactionistic hypothesis.
Lindahl, B I; Arhem, P
1994-11-07
The survival and development of consciousness in biological evolution call for an explanation. An interactionistic mind-brain theory seems to have the greatest explanatory value in this context. An interpretation of an interactionistic hypothesis, recently proposed by Karl Popper, is discussed both theoretically and based on recent experimental data. In the interpretation, the distinction between the conscious mind and the brain is seen as a division into what is subjective and what is objective, and not as an ontological distinction between something immaterial and something material. The interactionistic hypothesis is based on similarities between minds and physical forces. The conscious mind is understood to interact with randomly spontaneous spatio-temporal patterns of action potentials through an electromagnetic field. Consequences and suggestions for future studies are discussed.
Aguiló-Aguayo, Ingrid; Abreu, Corina; Hossain, Mohammad B; Altisent, Rosa; Brunton, Nigel; Viñas, Inmaculada; Rai, Dilip K
2015-03-02
The effects of various pulsed electric field (PEF) parameters on the extraction of polyacetylenes from carrot slices were investigated. Optimised conditions with regard to electric field strength (1-4 kV/cm), number of pulses (100-1500), pulse frequency (10-200 Hz) and pulse width (10-30 μs) were identified using response surface methodology (RSM) to maximise the extraction of falcarinol (FaOH), falcarindiol (FaDOH) and falcarindiol-3-acetate (FaDOAc) from carrot slices. Data obtained from RSM and experiments fitted significantly (p pulses of 10 μs at 10 Hz. The predicted values from the developed quadratic polynomial equation were in close agreement with the actual experimental values with low average mean deviations (E%) ranging from 0.68% to 3.58%.
Anthropogenic seismicity rates and operational parameters at the Salton Sea Geothermal Field.
Brodsky, Emily E; Lajoie, Lia J
2013-08-02
Geothermal power is a growing energy source; however, efforts to increase production are tempered by concern over induced earthquakes. Although increased seismicity commonly accompanies geothermal production, induced earthquake rate cannot currently be forecast on the basis of fluid injection volumes or any other operational parameters. We show that at the Salton Sea Geothermal Field, the total volume of fluid extracted or injected tracks the long-term evolution of seismicity. After correcting for the aftershock rate, the net fluid volume (extracted-injected) provides the best correlation with seismicity in recent years. We model the background earthquake rate with a linear combination of injection and net production rates that allows us to track the secular development of the field as the number of earthquakes per fluid volume injected decreases over time.
Techaumnat, B; Eua-arporn, B; Takuma, T
2004-01-01
This paper presents results of calculations of the electric field and dielectrophoretic force on a dielectric particle chain suspended in a host liquid lying between parallel-plate electrodes. The method of calculation is based on the method of multipole images using the multipole re-expansion technique. We have investigated the effect of the particle permittivity, the tilt angle (between the chain and the applied field) and the chain arrangement on the electric field and force. The results show that the electric field intensification rises in accordance with the increase in the ratio of the particle-to-liquid permittivity, Γ ε . The electric field at the contact point between the particles decreases with increasing tilt angle, while the maximal field at the contact point between the particles and the plate electrodes is almost unchanged. The maximal field can be approximated by a simple formula, which is a quadratic function of Γ ε . The dielectrophoretic force depends significantly on the distance from other particles or an electrode. However, for the tilt angles in this paper, the horizontal force on the upper particle of the chain always has the direction opposite to the shear direction. The maximal horizontal force of a chain varies proportional to (Γ ε - 1) 1.7 if the particles in the chain are still in contact with each other. The approximated force, based on the force on an isolated chain, has been compared with our calculation results. The comparison shows that no approximation model agrees well with our results throughout the range of permittivity ratios
The outflows accelerated by the magnetic fields and radiation force of accretion disks
Cao, Xinwu, E-mail: cxw@shao.ac.cn [Key Laboratory for Research in Galaxies and Cosmology, Shanghai Astronomical Observatory, Chinese Academy of Sciences, 80 Nandan Road, Shanghai, 200030 (China)
2014-03-01
The inner region of a luminous accretion disk is radiation-pressure-dominated. We estimate the surface temperature of a radiation-pressure-dominated accretion disk, Θ=c{sub s}{sup 2}/r{sup 2}Ω{sub K}{sup 2}≪(H/r){sup 2}, which is significantly lower than that of a gas-pressure-dominated disk, Θ ∼ (H/r){sup 2}. This means that the outflow can be launched magnetically from the photosphere of the radiation-pressure-dominated disk only if the effective potential barrier along the magnetic field line is extremely shallow or no potential barrier is present. For the latter case, the slow sonic point in the outflow will probably be in the disk, which leads to a slow circular dense flow above the disk. This implies that hot gas (probably in the corona) is necessary for launching an outflow from the radiation-pressure-dominated disk, which provides a natural explanation for the observational evidence that the relativistic jets are related to hot plasma in some X-ray binaries and active galactic nuclei. We investigate the outflows accelerated from the hot corona above the disk by the magnetic field and radiation force of the accretion disk. We find that with the help of the radiation force, the mass loss rate in the outflow is high, which leads to a slow outflow. This may be why the jets in radio-loud narrow-line Seyfert galaxies are in general mildly relativistic compared with those in blazars.
Rogóz, Zofia; Kubera, Marta; Rogóz, Katarzyna; Basta-Kaim, Agnieszka; Budziszewska, Bogusława
2009-01-01
Considerable attention has been paid to a possible role of immunological dysregulation in the pathogenesis of depression. It has been reported that combined administration of antidepressant drugs and the non-competitive NMDA receptor antagonist amantadine reduces immobility time in the forced swimming test (FST). Moreover, preliminary clinical data show that such a combination of drugs has a beneficial effect on treatment-resistant depressed patients. Since immune activation and a pro-inflammatory response are clearly evident in treatment-resistant depression, the aim of the present study was to examine the effect of a combination of the antidepressant fluoxetine and amantadine on immunoendocrine parameters in rats subjected to the forced swimming test. The obtained results revealed synergistic antidepressant effects of the combined administration of fluoxetine (10 mg/kg) and amantadine (10 mg/kg) - drugs otherwise ineffective when given separately in the above doses. Antidepressant activity was accompanied with a significant decrease in the capacity of splenocytes to proliferate in response to concanavalin A. Moerover, fluoxetine and the combination of amantadine and fluoxetine reduced relative spleen weight in rats subjected to the FST, compared to rats treated with the vehicle. The combination of amantadine and fluoxetine enhanced the production of the negative immunoregulator interleukin-10 (but not interferon-gamma) in rats subjected to the FST. The exposure to the FST produced an increase in plasma corticosterone levels, which was significantly attenuated by pretreatment with fluoxetine and amantadine. In summary, the antidepressive efficacy of a combination of fluoxetine and amantadine given in suboptimal doses may be related to the negative immunoendocrine effects of these drugs.
Martinek, Tomas; Duboué-Dijon, Elise; Timr, Štěpán; Mason, Philip E.; Baxová, Katarina; Fischer, Henry E.; Schmidt, Burkhard; Pluhařová, Eva; Jungwirth, Pavel
2018-06-01
We present a combination of force field and ab initio molecular dynamics simulations together with neutron scattering experiments with isotopic substitution that aim at characterizing ion hydration and pairing in aqueous calcium chloride and formate/acetate solutions. Benchmarking against neutron scattering data on concentrated solutions together with ion pairing free energy profiles from ab initio molecular dynamics allows us to develop an accurate calcium force field which accounts in a mean-field way for electronic polarization effects via charge rescaling. This refined calcium parameterization is directly usable for standard molecular dynamics simulations of processes involving this key biological signaling ion.
Numerical study of magnetic field effect on nano-fluid forced convection in a channel
Heidary, H., E-mail: Heidary_ha@aut.ac.ir [Department of Mechanical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Tehran (Iran, Islamic Republic of); Hosseini, R. [Department of Mechanical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Tehran (Iran, Islamic Republic of); Pirmohammadi, M., E-mail: Pirmohamadi@pardisiau.ac.ir [Department of Mechanical Engineering, Pardis Branch, Islamic Azad University, Pardis New City, Tehran (Iran, Islamic Republic of); Kermani, M.J. [Department of Mechanical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Tehran (Iran, Islamic Republic of)
2015-01-15
In this study heat transfer and fluid flow analysis in a straight channel utilizing nano-fluid is numerically studied, while flow field is under magnetic field. Usage of nano-particles in base fluid and also applying magnetic field transverse to fluid velocity are two ways recommended in this paper to enhance heat exchange in straight duct. The fluid temperature at the channel inlet (T{sub in}) is taken less than that of the walls (T{sub w}). With assuming thermal equilibrium state of both the fluid phase and nano-particles and ignoring the slip velocity between the phases, single phase approach is used for modeling of nano-fluid. The governing equations are numerically solved in the domain by the control volume approach based on the SIMPLE technique. Numerical studies are performed over a range of Reynolds number, nano-fluid volume fraction and Hartmann number. The influence of these parameters is investigated on the local and average Nusselt numbers. Computations show excellent agreement with the literature. From this study, it is concluded that heat transfer in channels can enhance up to 75% due to the presence of nano-particles and magnetic field in channels. In industrial applications for cooling or heating purposes, the recommended ways in this paper, can provide helpful guidelines to the manufacturers to enhance efficiencies without heat exchanger area increase. - Highlights: • Addition of 10% nano-particles (copper here) can enhance the heat exchange by 26%. • Presence of magnetic field with Ha=30 in pure fluid can enhance the heat exchange by 50%. • Presence of magnetic field and nanofluid with Ha=30 and ϕ=0.1, can enhance the heat exchange by 76%. • Increasing Re{sub H} from 50 to 1000, the average Nu number can increase by a factor of ≈3.
Guo, Y.; Keppens, R. [School of Astronomy and Space Science, Nanjing University, Nanjing 210023 (China); Xia, C. [Centre for mathematical Plasma-Astrophysics, Department of Mathematics, KU Leuven, B-3001 Leuven (Belgium); Valori, G., E-mail: guoyang@nju.edu.cn [University College London, Mullard Space Science Laboratory, Holmbury St. Mary, Dorking, Surrey RH5 6NT (United Kingdom)
2016-09-10
We report our implementation of the magneto-frictional method in the Message Passing Interface Adaptive Mesh Refinement Versatile Advection Code (MPI-AMRVAC). The method aims at applications where local adaptive mesh refinement (AMR) is essential to make follow-up dynamical modeling affordable. We quantify its performance in both domain-decomposed uniform grids and block-adaptive AMR computations, using all frequently employed force-free, divergence-free, and other vector comparison metrics. As test cases, we revisit the semi-analytic solution of Low and Lou in both Cartesian and spherical geometries, along with the topologically challenging Titov–Démoulin model. We compare different combinations of spatial and temporal discretizations, and find that the fourth-order central difference with a local Lax–Friedrichs dissipation term in a single-step marching scheme is an optimal combination. The initial condition is provided by the potential field, which is the potential field source surface model in spherical geometry. Various boundary conditions are adopted, ranging from fully prescribed cases where all boundaries are assigned with the semi-analytic models, to solar-like cases where only the magnetic field at the bottom is known. Our results demonstrate that all the metrics compare favorably to previous works in both Cartesian and spherical coordinates. Cases with several AMR levels perform in accordance with their effective resolutions. The magneto-frictional method in MPI-AMRVAC allows us to model a region of interest with high spatial resolution and large field of view simultaneously, as required by observation-constrained extrapolations using vector data provided with modern instruments. The applications of the magneto-frictional method to observations are shown in an accompanying paper.
Vega, Ian; Detweiler, Steven
2008-01-01
We propose an approach for the calculation of self-forces, energy fluxes and waveforms arising from moving point charges in curved spacetimes. As opposed to mode-sum schemes that regularize the self-force derived from the singular retarded field, this approach regularizes the retarded field itself. The singular part of the retarded field is first analytically identified and removed, yielding a finite, differentiable remainder from which the self-force is easily calculated. This regular remainder solves a wave equation which enjoys the benefit of having a nonsingular source. Solving this wave equation for the remainder completely avoids the calculation of the singular retarded field along with the attendant difficulties associated with numerically modeling a delta-function source. From this differentiable remainder one may compute the self-force, the energy flux, and also a waveform which reflects the effects of the self-force. As a test of principle, we implement this method using a 4th-order (1+1) code, and calculate the self-force for the simple case of a scalar charge moving in a circular orbit around a Schwarzschild black hole. We achieve agreement with frequency-domain results to ∼0.1% or better.
Order parameter effect critical fields and current of Y1–xPrx:123 superconductors
Sedky A.
2018-03-01
Full Text Available Fluctuation induced conductivity by Pr substitution at Y sites of Y1-xPrx:123 superconductors is reported. It is found that the mean field temperature Tcmf, deduced from the peak of dρ/dT versus T plot, gradually decreases by increasing Pr up to 0.40. The order parameter dimensionality (OPD is estimated from the slope of the logarithmic plot between excess conductivity Δσ and reduced temperature є. Interestingly, the crossover from 2D to 3D is obtained for samples with Pr = 0.00, 0.10 and 0.20, while with increasing Pr up to 0.40, the crossover from 0D to quasi-2D is obtained. On the other hand, the calculated values of interlayer coupling, coherence lengths, critical fields and critical current decrease with increasing Pr up to 0.20, but with the further increase of Pr, up to 0.40, they increase. The hole carriers/Cu ions anisotropy and G-L parameter gradually increase with Pr up to 0.40. Our results are discussed in terms of the effects of Pr substitution at Y site, such as oxygen rearrangements, anisotropy, hybridization and localization of holes in the overdoped region.
Bal, Guillaume; Bellis, Cédric; Imperiale, Sébastien; Monard, François
2014-01-01
Within the framework of linear elasticity we assume the availability of internal full-field measurements of the continuum deformations of a non-homogeneous isotropic solid. The aim is the quantitative reconstruction of the associated moduli. A simple gradient system for the sought constitutive parameters is derived algebraically from the momentum equation, whose coefficients are expressed in terms of the measured displacement fields and their spatial derivatives. Direct integration of this system is discussed to finally demonstrate the inexpediency of such an approach when dealing with noisy data. Upon using polluted measurements, an alternative variational formulation is deployed to invert for the physical parameters. Analysis of this latter inversion procedure provides existence and uniqueness results while the reconstruction stability with respect to the measurements is investigated. As the inversion procedure requires differentiating the measurements twice, a numerical differentiation scheme based on an ad hoc regularization then allows an optimally stable reconstruction of the sought moduli. Numerical results are included to illustrate and assess the performance of the overall approach. (paper)
McGranaghan, Ryan M.; Mannucci, Anthony J.; Forsyth, Colin
2017-12-01
We explore the characteristics, controlling parameters, and relationships of multiscale field-aligned currents (FACs) using a rigorous, comprehensive, and cross-platform analysis. Our unique approach combines FAC data from the Swarm satellites and the Advanced Magnetosphere and Planetary Electrodynamics Response Experiment (AMPERE) to create a database of small-scale (˜10-150 km, 250 km) FACs. We examine these data for the repeatable behavior of FACs across scales (i.e., the characteristics), the dependence on the interplanetary magnetic field orientation, and the degree to which each scale "departs" from nominal large-scale specification. We retrieve new information by utilizing magnetic latitude and local time dependence, correlation analyses, and quantification of the departure of smaller from larger scales. We find that (1) FACs characteristics and dependence on controlling parameters do not map between scales in a straight forward manner, (2) relationships between FAC scales exhibit local time dependence, and (3) the dayside high-latitude region is characterized by remarkably distinct FAC behavior when analyzed at different scales, and the locations of distinction correspond to "anomalous" ionosphere-thermosphere behavior. Comparing with nominal large-scale FACs, we find that differences are characterized by a horseshoe shape, maximizing across dayside local times, and that difference magnitudes increase when smaller-scale observed FACs are considered. We suggest that both new physics and increased resolution of models are required to address the multiscale complexities. We include a summary table of our findings to provide a quick reference for differences between multiscale FACs.
Parameter-free effective field theory calculation for the solar proton-fusion and hep processes
T.S. Park; L.E. Marcucci; R. Schiavilla; M. Viviani; A. Kievsky; S. Rosati; K. Kubodera; D.P. Min; M. Rho
2002-01-01
Spurred by the recent complete determination of the weak currents in two-nucleon systems up to Ο(Q 3 ) in heavy-baryon chiral perturbation theory, we carry out a parameter-free calculation of the threshold S-factors for the solar pp (proton-fusion) and hep processes in an effective field theory that combines the merits of the standard nuclear physics method and systematic chiral expansion. The power of the EFT adopted here is that one can correlate in a unified formalism the weak-current matrix elements of two-, three- and four-nucleon systems. Using the tritium β-decay rate as an input to fix the only unknown parameter in the theory, we can evaluate the threshold S factors with drastically improved precision; the results are S pp (0) = 3.94 x (1 ± 0.004) x 10 -25 MeV-b and S hep (0) = (8.6 ± 1.3) x 10 -20 keV-b. The dependence of the calculated S-factors on the momentum cutoff parameter Λ has been examined for a physically reasonable range of Λ. This dependence is found to be extremely small for the pp process, and to be within acceptable levels for the hep process, substantiating the consistency of our calculational scheme
Ensslin, Torsten A.; Frommert, Mona
2011-01-01
The optimal reconstruction of cosmic metric perturbations and other signals requires knowledge of their power spectra and other parameters. If these are not known a priori, they have to be measured simultaneously from the same data used for the signal reconstruction. We formulate the general problem of signal inference in the presence of unknown parameters within the framework of information field theory. To solve this, we develop a generic parameter-uncertainty renormalized estimation (PURE) technique. As a concrete application, we address the problem of reconstructing Gaussian signals with unknown power-spectrum with five different approaches: (i) separate maximum-a-posteriori power-spectrum measurement and subsequent reconstruction, (ii) maximum-a-posteriori reconstruction with marginalized power-spectrum, (iii) maximizing the joint posterior of signal and spectrum, (iv) guessing the spectrum from the variance in the Wiener-filter map, and (v) renormalization flow analysis of the field-theoretical problem providing the PURE filter. In all cases, the reconstruction can be described or approximated as Wiener-filter operations with assumed signal spectra derived from the data according to the same recipe, but with differing coefficients. All of these filters, except the renormalized one, exhibit a perception threshold in case of a Jeffreys prior for the unknown spectrum. Data modes with variance below this threshold do not affect the signal reconstruction at all. Filter (iv) seems to be similar to the so-called Karhune-Loeve and Feldman-Kaiser-Peacock estimators for galaxy power spectra used in cosmology, which therefore should also exhibit a marginal perception threshold if correctly implemented. We present statistical performance tests and show that the PURE filter is superior to the others, especially if the post-Wiener-filter corrections are included or in case an additional scale-independent spectral smoothness prior can be adopted.
Brax, Philippe; Bruck, Carsten van de; Davis, Anne-Christine
2007-01-01
We analyze the PVLAS results using a chameleon field whose properties depend on the environment. We find that, assuming a runaway bare potential V(φ) and a universal coupling to matter, the chameleon potential is such that the scalar field can act as dark energy. Moreover, the chameleon-field model is compatible with the CERN Axion Solar Telescope results, fifth-force experiments, and cosmology
Tripathi, D.; Dey, T.K., E-mail: tapasdey@hijli.iitkgp.ernet.in
2014-12-15
Highlights: • Levitation force between PM and starch/PS/MWCNT added MgB{sub 2} are studied in FC mode. • MgB{sub 2} added with 1 wt.% PS gives best result. • Levitation forces do not display hysteresis during ascending and descending mode. • Exponential variation in Max. Levitation (F{sub MLF}) and attractive forces (F{sub MAF}). • The gap between PM and SC for F{sub MAF} and F{sub 0AF} varies linearly with FC height. - Abstract: A series of MgB{sub 2} pellets with and without addition of carbon from different sources (viz. starch, polystyrene and carbon nanotubes) have been synthesized by solid state reaction under argon atmosphere. XRD analysis indicates a decrease in lattice parameters of MgB{sub 2} with addition of starch, polystyrene (PS) and MWCNT and confirms substitution of carbon in boron sites. The presence of nanosized carbon inclusions between the grain boundaries in the present set of samples is evident in TEM photographs. Resistivity data confirms a decrease in superconducting transition temperature (T{sub c0}) for MgB{sub 2} doped with starch/PS/MWCNT. The effect of different field cooling heights (H{sub IFC}) at 20 K on maximum levitation force (F{sub MLF}) and maximum attractive force (F{sub MAF}) of pure MgB{sub 2} and MgB{sub 2} doped with starch/PS/MWCNT have been investigated. Except for MWCNT, doping of starch and PS in MgB{sub 2} is found to improve F{sub MLF} and F{sub MAF} and the best result is obtained for MgB{sub 2} doped with 1 wt.% PS. Levitation force measured as a function of decreasing initial field cooling height indicates exponential dependence of both maximum levitation force (F{sub MLF}) and maximum attractive force (F{sub MAF}). However, the gap distance between PM and the sample (H{sub 0AF} and H{sub MAF}) corresponding to maximum attractive force (F{sub MAF}) and zero attractive force (F{sub 0AF}) varies linearly and their difference remains constant. This constancy in (H{sub MAF} − H{sub 0AF}) is understood in
Method for fitting crystal field parameters and the energy level fitting for Yb3+ in crystal SC2O3
Qing-Li, Zhang; Kai-Jie, Ning; Jin, Xiao; Li-Hua, Ding; Wen-Long, Zhou; Wen-Peng, Liu; Shao-Tang, Yin; Hai-He, Jiang
2010-01-01
A method to compute the numerical derivative of eigenvalues of parameterized crystal field Hamiltonian matrix is given, based on the numerical derivatives the general iteration methods such as Levenberg–Marquardt, Newton method, and so on, can be used to solve crystal field parameters by fitting to experimental energy levels. With the numerical eigenvalue derivative, a detailed iteration algorithm to compute crystal field parameters by fitting experimental energy levels has also been described. This method is used to compute the crystal parameters of Yb 3+ in Sc 2 O 3 crystal, which is prepared by a co-precipitation method and whose structure was refined by Rietveld method. By fitting on the parameters of a simple overlap model of crystal field, the results show that the new method can fit the crystal field energy splitting with fast convergence and good stability. (condensed matter: electronic structure, electrical, magnetic, and optical properties)
Núñez-Rojas, Edgar; Aguilar-Pineda, Jorge Alberto; Pérez de la Luz, Alexander; de Jesús González, Edith Nadir; Alejandre, José
2018-02-08
The transferable potential for a phase equilibria force field in its united-atom version, TraPPE_UA, is evaluated for 41 polar liquids that include alcohols, thiols, ethers, sulfides, aldehydes, ketones, and esters to determine its ability to reproduce experimental properties that were not included in the parametrization procedure. The intermolecular force field parameters for pure components were fit to reproduce experimental boiling temperature, vapor-liquid coexisting densities, and critical point (temperature, density, and pressure) using Monte Carlo simulations in different ensembles. The properties calculated in this work are liquid density, heat of vaporization, dielectric constant, surface tension, volumetric expansion coefficient, and isothermal compressibility. Molecular dynamics simulations were performed in the gas and liquid phases, and also at the liquid-vapor interface. We found that relative error between calculated and experimental data is 1.2% for density, 6% for heat of vaporization, and 6.2% for surface tension, in good agreement with the experimental data. The dielectric constant is systematically underestimated, and the relative error is 37%. Evaluating the performance of the force field to reproduce the volumetric expansion coefficient and isothermal compressibility requires more experimental data.
A simplified dynamic method for field capacity estimation and its parameter analysis
Zhen-tao CONG; Hua-fang LÜ; Guang-heng NI
2014-01-01
This paper presents a simplified dynamic method based on the definition of field capacity. Two soil hydraulic characteristics models, the Brooks-Corey (BC) model and the van Genuchten (vG) model, and four soil data groups were used in this study. The relative drainage rate, which is a unique parameter and independent of the soil type in the simplified dynamic method, was analyzed using the pressure-based method with a matric potential of−1/3 bar and the flux-based method with a drainage flux of 0.005 cm/d. As a result, the relative drainage rate of the simplified dynamic method was determined to be 3% per day. This was verified by the similar field capacity results estimated with the three methods for most soils suitable for cultivating plants. In addition, the drainage time calculated with the simplified dynamic method was two to three days, which agrees with the classical definition of field capacity. We recommend the simplified dynamic method with a relative drainage rate of 3% per day due to its simple application and clearly physically-based concept.
Crystal field parameters in UCl/sub 4/: Experiment versus theory
Zolnierek, Z.; Gajek, Z. (Polska Akademia Nauk, Wroclaw. Inst. Niskich Temperatur i Badan Strukturalnych); Khan Malek, C. (Paris-11 Univ., 91 - Orsay (France). Inst. de Physique Nucleaire)
1984-08-01
Crystal field effect on U/sup 4 +/ ion with the /sup 3/H/sub 4/ ground term in tetragonal ligand field of UCl/sub 4/ has been studied in detail. Crystal field parameters determined experimentally from optical spectroscopy and magnetic susceptibility are in good agreement with CEP sets derived from the modified point charge model and the ab initio method. Theoretical calculations lead to overestimating the A/sub 4//sup 4/
Raiteri, Paolo; Gale, Julian D [Nanochemistry Research Institute, Department of Chemistry, Curtin University, GPO Box 1987, Perth, WA 6845 (Australia); Bussi, Giovanni, E-mail: paolo@ivec.org, E-mail: julian@ivec.org [Scuola Internazionale Superiore di Studi Avanzati (SISSA), Via Bonomea 265, 34136 Trieste (Italy)
2011-08-24
A new reactive force field to describe proton diffusion within the solid oxide fuel cell material BaZrO{sub 3} has been derived. Using a quantum mechanical potential energy surface, the parameters of an interatomic potential model to describe hydroxyl groups within both pure and yttrium-doped BaZrO{sub 3} have been determined. Reactivity is then incorporated through the use of the empirical valence bond model. Molecular dynamics simulations (EVB-MD) have been performed to explore the diffusion of hydrogen using a stochastic thermostat and barostat whose equations are extended to the isostress-isothermal ensemble. In the low concentration limit, the presence of yttrium is found not to significantly influence the diffusivity of hydrogen, despite the proton having a longer residence time at oxygen adjacent to the dopant. This lack of influence is due to the fact that trapping occurs infrequently, even when the proton diffuses through octahedra adjacent to the dopant. The activation energy for diffusion is found to be 0.42 eV, in good agreement with experimental values, though the prefactor is slightly underestimated.
Chang, Win-Jin; Fang, Te-Hua
2006-01-01
This study proposes a means for calculating the interaction force during the scanning process using a scanning near-field optical microscope (SNOM) probe. The determination of the interaction force in the scanning system is regarded as an inverse vibration problem. The conjugate gradient method is applied to treat the inverse problem using available displacement measurements. The results show that the conjugate gradient method is less sensitive to measurement errors and prior information on the functional form of quality was not required. Furthermore, the initial guesses for the interaction force can be arbitrarily chosen for the iteration process
Johnson, Caleb D; Simonson, Andrew J; Darnell, Matthew E; DeLany, James P; Wohleber, Meleesa F; Connaboy, Christopher
2018-04-01
The purpose of this study was to identify and compare energy requirements specific to Special Operations Forces in field training, in both cool and hot environments. Three separate training sessions were evaluated, 2 in a hot environment (n = 21) and 1 in a cool environment (n = 8). Total energy expenditure was calculated using doubly labeled water. Dietary intake was assessed via self-report at the end of each training mission day, and macronutrient intakes were calculated. Across the 3 missions, mean energy expenditure (4618 ± 1350 kcal/day) exceeded mean energy intake (2429 ± 838 kcal/day) by an average of 2200 kcal/day. Macronutrient intakes (carbohydrates (g/(kg·day body weight (bw)) -1 ) = 3.2 ± 1.2; protein (g/(kg·day bw) -1 ) = 1.3 ± 0.7; fat (g/(kg·day bw) -1 ) = 1.2 ± 0.7) showed inadequate carbohydrate and possibly protein intake across the study period, compared with common recommendations. Total energy expenditures were found to be similar between hot (4664 ± 1399 kcal/day) and cool (4549 ± 1221 kcal/day) environments. However, energy intake was found to be higher in the cool (3001 ± 900 kcal/day) compared with hot (2200 ± 711 kcal/day) environments. Based on the identified energy deficit, high variation in energy expenditures, and poor macronutrient intake, a greater attention to feeding practices during similar training scenarios for Special Operations Forces is needed to help maintain performance and health. The differences in environmental heat stress between the 2 climates/environments had no observed effect on energy expenditures, but may have influenced intakes.
Trace Contraband Detection Field-Test by the South Texas Specialized Crimes and Narcotics Task Force
Hannum, David W. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Contraband Detection Dept.; Shannon, Gary W. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Contraband Detection Dept.
2006-04-01
This report describes the collaboration between the South Texas Specialized Crimes and Narcotics Task Force (STSCNTF) and Sandia National Laboratories (SNL) in a field test that provided prototype hand-held trace detection technology for use in counter-drug operations. The National Institute of Justice (NIJ)/National Law Enforcement and Corrections Technology Center (NLECTC)/Border Research and Technology Center (BRTC) was contacted by STSCNTF for assistance in obtaining cutting-edge technology. The BRTC created a pilot project for Sandia National Laboratories (SNL) and the STSCNTF for the use of SNL’s Hound, a hand-held sample collection and preconcentration system that, when combined with a commercial chemical detector, can be used for the trace detection of illicit drugs and explosives. The STSCNTF operates in an area of high narcotics trafficking where methods of concealment make the detection of narcotics challenging. Sandia National Laboratories’ (SNL) Contraband Detection Department personnel provided the Hound system hardware and operational training. The Hound system combines the GE VaporTracer2, a hand-held commercial chemical detector, with an SNL-developed sample collection and preconcentration system. The South Texas Task force reported a variety of successes, including identification of a major shipment of methamphetamines, the discovery of hidden compartments in vehicles that contained illegal drugs and currency used in drug deals, and the identification of a suspect in a nightclub shooting. The main advantage of the hand-held trace detection unit is its ability to quickly identify the type of chemical (drugs or explosives) without a long lag time for laboratory analysis, which is the most common analysis method for current law enforcement procedures.
Fortenberry, Ryan
energy surface. QFFs can regularly predict the fundamental vibrational frequencies to within 5 cm-1 of experimentally measured values. This level of accuracy represents a reduction in discrepancies by an order of magnitude compared with harmonic frequencies calculated with density functional theory (DFT). The major limitation of the QFF strategy is that the level of electronic-structure theory required to develop a predictive force field is prohibitively time consuming for molecular systems larger than 5 atoms. Recent advances in QFF techniques utilizing informed DFT approaches have pushed the size of the systems studied up to 24 heavy atoms, but relevant PAHs can have up to hundreds of atoms. We have developed alternative electronic-structure methods that maintain the accuracy of the coupled-cluster calculations extrapolated to the complete basis set limit with relativistic and core correlation corrections applied: the CcCR QFF. These alternative methods are based on simplifications of Hartree—Fock theory in which the computationally intensive two-electron integrals are approximated using empirical parameters. These methods reduce computational time to orders of magnitude less than the CcCR calculations. We have derived a set of optimized empirical parameters to minimize the difference molecular ions of astrochemical significance. We have shown that it is possible to derive a set of empirical parameters that will produce RMS energy differences of less than 2 cm- 1 for our test systems. We are proposing to adopt this reparameterization strategy and some of the lessons learned from the informed DFT studies to create a semi-empirical method whose tremendous speed will allow us to study the rovibrational structure of large PAHs with up to 100s of carbon atoms.
Kripal, Ram, E-mail: ram_kripal2001@rediffmail.com; Yadav, Awadhesh Kumar, E-mail: aky.physics@gmail.com
2015-01-01
The zero field splitting parameter D of Cr{sup 3+} doped diammonium hexaaqua magnesium sulfate (DHMS) are calculated with perturbation formula using crystal field (CF) parameters from superposition model. The theoretically calculated ZFS parameters for Cr{sup 3+} in DHMS single crystal are compared with the experimental value obtained by electron paramagnetic resonance (EPR). The theoretical ZFS parameter D is similar to that from experiment. The energy band positions of optical absorption spectra of Cr{sup 3+} doped DHMS single crystal are calculated with CFA package, which are in good match with experimental values.
A Non-Linear Force-Free Field Model for the Evolving Magnetic Structure of Solar Filaments
Mackay, Duncan H.; van Ballegooijen, A. A.
2009-12-01
In this paper the effect of a small magnetic element approaching the main body of a solar filament is considered through non-linear force-free field modeling. The filament is represented by a series of magnetic dips. Once the dips are calculated, a simple hydrostatic atmosphere model is applied to determine which structures have sufficient column mass depth to be visible in Hα. Two orientations of the bipole are considered, either parallel or anti-parallel to the overlying arcade. The magnetic polarity that lies closest to the filament is then advected towards the filament. Initially for both the dominant and minority polarity advected elements, right/left bearing barbs are produced for dextral/sinsitral filaments. The production of barbs due to dominant polarity elements is a new feature. In later stages the filament breaks into two dipped sections and takes a highly irregular, non-symmetrical form with multiple pillars. The two sections are connected by field lines with double dips even though the twist of the field is less than one turn. Reconnection is not found to play a key role in the break up of the filament. The non-linear force-free fields produce very different results to extrapolated linear-force free fields. For the cases considered here the linear force-free field does not produce the break up of the filament nor the production of barbs as a result of dominant polarity elements.
Sundar, Vikram; Gelbwaser-Klimovsky, David; Aspuru-Guzik, Alán
2018-04-05
Modeling nuclear quantum effects is required for accurate molecular dynamics (MD) simulations of molecules. The community has paid special attention to water and other biomolecules that show hydrogen bonding. Standard methods of modeling nuclear quantum effects like Ring Polymer Molecular Dynamics (RPMD) are computationally costlier than running classical trajectories. A force-field functor (FFF) is an alternative method that computes an effective force field that replicates quantum properties of the original force field. In this work, we propose an efficient method of computing FFF using the Wigner-Kirkwood expansion. As a test case, we calculate a range of thermodynamic properties of Neon, obtaining the same level of accuracy as RPMD, but with the shorter runtime of classical simulations. By modifying existing MD programs, the proposed method could be used in the future to increase the efficiency and accuracy of MD simulations involving water and proteins.
Iwaoka, Michio; Suzuki, Toshiki; Shoji, Yuya; Dedachi, Kenichi; Shimosato, Taku; Minezaki, Toshiya; Hojo, Hironobu; Onuki, Hiroyuki; Hirota, Hiroshi
2017-12-01
Single amino acid potential (SAAP) would be a prominent factor to determine peptide conformations. To prove this hypothesis, we previously developed SAAP force field for molecular simulation of polypeptides. In this study, the force field was renovated to SAAP3D force field by applying more accurate three-dimensional main-chain parameters, instead of the original two-dimensional ones, for the amino acids having a long side-chain. To demonstrate effectiveness of the SAAP3D force field, replica-exchange Monte Carlo (REMC) simulation was performed for two benchmark short peptides, chignolin (H-GYDPETGTWG-OH) and C-peptide (CHO-AETAAAKFLRAHA-NH 2 ). For chignolin, REMC/SAAP3D simulation correctly produced native β-turn structures, whose minimal all-atom root-mean-square deviation value measured from the native NMR structure (except for H) was 1.2 Å, at 300 K in implicit water, along with misfolded β-hairpin structures with unpacked aromatic side chains of Tyr2 and Trp9. Similar results were obtained for chignolin analog [G1Y,G10Y], which folded more tightly to the native β-turn structure than chignolin did. For C-peptide, on the other hand, the α-helix content was larger than the β content on average, suggesting a significant helix-forming propensity. When the imidazole side chain of His12 was protonated (i.e., [His12Hip]), the α content became larger. These observations as well as the representative structures obtained by clustering analysis were in reasonable agreement not only with the structures of C-peptide that were determined in this study by NMR in 30% CD 3 CD in H 2 O at 298 K but also with the experimental and theoretical behaviors having been reported for protonated C-peptide. Thus, accuracy of the SAAP force field was improved by applying three-dimensional main-chain parameters, supporting prominent importance of SAAP for peptide conformations.
Iwaoka, Michio; Suzuki, Toshiki; Shoji, Yuya; Dedachi, Kenichi; Shimosato, Taku; Minezaki, Toshiya; Hojo, Hironobu; Onuki, Hiroyuki; Hirota, Hiroshi
2017-12-01
Single amino acid potential (SAAP) would be a prominent factor to determine peptide conformations. To prove this hypothesis, we previously developed SAAP force field for molecular simulation of polypeptides. In this study, the force field was renovated to SAAP3D force field by applying more accurate three-dimensional main-chain parameters, instead of the original two-dimensional ones, for the amino acids having a long side-chain. To demonstrate effectiveness of the SAAP3D force field, replica-exchange Monte Carlo (REMC) simulation was performed for two benchmark short peptides, chignolin (H-GYDPETGTWG-OH) and C-peptide (CHO-AETAAAKFLRAHA-NH2). For chignolin, REMC/SAAP3D simulation correctly produced native β-turn structures, whose minimal all-atom root-mean-square deviation value measured from the native NMR structure (except for H) was 1.2 Å, at 300 K in implicit water, along with misfolded β-hairpin structures with unpacked aromatic side chains of Tyr2 and Trp9. Similar results were obtained for chignolin analog [G1Y,G10Y], which folded more tightly to the native β-turn structure than chignolin did. For C-peptide, on the other hand, the α-helix content was larger than the β content on average, suggesting a significant helix-forming propensity. When the imidazole side chain of His12 was protonated (i.e., [His12Hip]), the α content became larger. These observations as well as the representative structures obtained by clustering analysis were in reasonable agreement not only with the structures of C-peptide that were determined in this study by NMR in 30% CD3CD in H2O at 298 K but also with the experimental and theoretical behaviors having been reported for protonated C-peptide. Thus, accuracy of the SAAP force field was improved by applying three-dimensional main-chain parameters, supporting prominent importance of SAAP for peptide conformations.
Peru, S. [CEA, DAM, DIF, Arpajon (France); Martini, M. [Ghent University, Department of Physics and Astronomy, Gent (Belgium); CEA, DAM, DIF, Arpajon (France); Universite Libre de Bruxelles, Institut d' Astronomie et d' Astrophysique, CP-226, Brussels (Belgium)
2014-05-15
We present a review of several works using the finite-range Gogny interaction in mean field approaches and beyond to explore the most striking nuclear structure features. Shell evolution along the N = 16, 20, 28, 40 isotopic chains is investigated. The static deformation obtained in the mean field description are shown to be often in disagreement with the one experimentally determined. Dynamics is addressed in a GCM-like method, including rotational degrees of freedom, namely the five-dimension collective Hamiltonian (5DCH). This framework allows the description of the low-energy collective excitations. Nevertheless, some data cannot be reproduced with the collective Hamiltonian approach. Thus the QRPA formalism is introduced and used to simultaneously describe high- and low-energy spectroscopy as well as collective and individual excitations. After the description of giant resonances in doubly magic exotic nuclei, the role of the intrinsic deformation in giant resonances is presented. The appearance of low-energy dipole resonances in light nuclei is also discussed. In particular the isoscalar or isovector nature of Pygmy states is debated. Then, the first microscopic fully coherent description of the multipole spectrum of heavy deformed nucleus {sup 238}U is presented. Finally, a comparison of the low-energy spectrum obtained within the two extensions of the static mean field, namely QRPA and 5DCH, is performed for 2{sup +} states in N = 16 isotones, nickel and tin isotopes. For the first time the different static and dynamic factors involved in the generation of the 2{sup +} states in the nickel isotopic chain, from drip line to drip line, can be analysed in only one set of coherent approaches, free of adjustable parameters, using the same two-body interaction D1S and the resulting HFB mean field. (orig.)
Constraining Carbonaceous Aerosol Climate Forcing by Bridging Laboratory, Field and Modeling Studies
Dubey, M. K.; Aiken, A. C.; Liu, S.; Saleh, R.; Cappa, C. D.; Williams, L. R.; Donahue, N. M.; Gorkowski, K.; Ng, N. L.; Mazzoleni, C.; China, S.; Sharma, N.; Yokelson, R. J.; Allan, J. D.; Liu, D.
2014-12-01
Biomass and fossil fuel combustion emits black (BC) and brown carbon (BrC) aerosols that absorb sunlight to warm climate and organic carbon (OC) aerosols that scatter sunlight to cool climate. The net forcing depends strongly on the composition, mixing state and transformations of these carbonaceous aerosols. Complexities from large variability of fuel types, combustion conditions and aging processes have confounded their treatment in models. We analyse recent laboratory and field measurements to uncover fundamental mechanism that control the chemical, optical and microphysical properties of carbonaceous aerosols that are elaborated below: Wavelength dependence of absorption and the single scattering albedo (ω) of fresh biomass burning aerosols produced from many fuels during FLAME-4 was analysed to determine the factors that control the variability in ω. Results show that ω varies strongly with fire-integrated modified combustion efficiency (MCEFI)—higher MCEFI results in lower ω values and greater spectral dependence of ω (Liu et al GRL 2014). A parameterization of ω as a function of MCEFI for fresh BB aerosols is derived from the laboratory data and is evaluated by field data, including BBOP. Our laboratory studies also demonstrate that BrC production correlates with BC indicating that that they are produced by a common mechanism that is driven by MCEFI (Saleh et al NGeo 2014). We show that BrC absorption is concentrated in the extremely low volatility component that favours long-range transport. We observe substantial absorption enhancement for internally mixed BC from diesel and wood combustion near London during ClearFlo. While the absorption enhancement is due to BC particles coated by co-emitted OC in urban regions, it increases with photochemical age in rural areas and is simulated by core-shell models. We measure BrC absorption that is concentrated in the extremely low volatility components and attribute it to wood burning. Our results support
Parameter sensitivity study of a Field II multilayer transducer model on a convex transducer
Bæk, David; Jensen, Jørgen Arendt; Willatzen, Morten
2009-01-01
A multilayer transducer model for predicting a transducer impulse response has in earlier works been developed and combined with the Field II software. This development was tested on current, voltage, and intensity measurements on piezoceramics discs (Bæk et al. IUS 2008) and a convex 128 element...... ultrasound imaging transducer (Bæk et al. ICU 2009). The model benefits from its 1D simplicity and hasshown to give an amplitude error around 1.7‐2 dB. However, any prediction of amplitude, phase, and attenuation of pulses relies on the accuracy of manufacturer supplied material characteristics, which may...... is a quantitative calibrated model for a complete ultrasound system. This includes a sensitivity study aspresented here.Statement of Contribution/MethodsThe study alters 35 different model parameters which describe a 128 element convex transducer from BK Medical Aps. The changes are within ±20 % of the values...
Co-60 irradation facility for hens eggs, radiation field parameters and energy absorption in the egg
Giese, W.; Mueller-Buder, A.
1981-01-01
For irradiation experiments with 33 530 hens eggs to test the effect of γ-rays on the hatchability of chicken a 60 Co irradiation facility was constructed, which is described in this article. Physical parameters of the radiation field as the dose rate caused by a 60 Co point source in a distance r, the flux of γ-quantae and energy towards an egg and the role of 60 Co betarays are quantitatively described. The intensity decrease, the dose build-up factor and energy absorption due to the interaction of γ-rays with atoms of the eggs content were calculated. Thus this contribution should give an impression of the physical processes involved in the γ-irradiation of eggs and on the magnitude of energy absorbed therein. (orig.) [de
Al-Radaideh, Ali; Tayyem, Reema; Al-Fayomi, Kholoud; Nimer, Nisreen; Malkawi, Amer; Al-Zu Bi, Rana; Agraib, Lana; Athamneh, Imad; Hijjawi, Nawal
2016-12-01
To measure the abdominal subcutaneous fat (SF) and visceral fat (VF) volumes using high-field magnetic resonance imaging (MRI) and to investigate their association with selected anthropometric and biochemical parameters among obese and nonobese apparently healthy participants. A cross-sectional study was conducted by recruiting 167 healthy participants. Abdominal scans were acquired at 3T MRI, and the SF and VF were segmented and their volumes were calculated. Selected anthropometric and biochemical measurements were also determined. A significant difference (P abdominal fat volumes, leptin, resistin, adiponectin and waist circumference. Waist circumferences were measured by tape and MRI. Findings revealed that MRI-measured fat volumes were different between males and females and had a significant (P fat volumes were found to correlate moderately with interleukin-6 and weakly with cholesterol, serum triglyceride and low-density lipoprotein. Except for cholesterol, all measured biochemical variables and abdominal fat volumes in the current study were significantly associated with body mass index. All anthropometric and biochemical parameters showed weak-to-strong associations with the MRI-measured fat volumes. Abdominal fat distribution was different between males and females and their correlations with some lipid profiles were found to be sex dependent. These findings revealed that MRI can be used as an alternative tool for obesity assessment. Copyright Â© 2016 Southern Society for Clinical Investigation. Published by Elsevier Inc. All rights reserved.
The impact of previous knee injury on force plate and field-based measures of balance.
Baltich, Jennifer; Whittaker, Jackie; Von Tscharner, Vinzenz; Nettel-Aguirre, Alberto; Nigg, Benno M; Emery, Carolyn
2015-10-01
Individuals with post-traumatic osteoarthritis demonstrate increased sway during quiet stance. The prospective association between balance and disease onset is unknown. Improved understanding of balance in the period between joint injury and disease onset could inform secondary prevention strategies to prevent or delay the disease. This study examines the association between youth sport-related knee injury and balance, 3-10years post-injury. Participants included 50 individuals (ages 15-26years) with a sport-related intra-articular knee injury sustained 3-10years previously and 50 uninjured age-, sex- and sport-matched controls. Force-plate measures during single-limb stance (center-of-pressure 95% ellipse-area, path length, excursion, entropic half-life) and field-based balance scores (triple single-leg hop, star-excursion, unipedal dynamic balance) were collected. Descriptive statistics (mean within-pair difference; 95% confidence intervals) were used to compare groups. Linear regression (adjusted for injury history) was used to assess the relationship between ellipse-area and field-based scores. Injured participants on average demonstrated greater medio-lateral excursion [mean within-pair difference (95% confidence interval); 2.8mm (1.0, 4.5)], more regular medio-lateral position [10ms (2, 18)], and shorter triple single-leg hop distances [-30.9% (-8.1, -53.7)] than controls, while no between group differences existed for the remaining outcomes. After taking into consideration injury history, triple single leg hop scores demonstrated a linear association with ellipse area (β=0.52, 95% confidence interval 0.01, 1.01). On average the injured participants adjusted their position less frequently and demonstrated a larger magnitude of movement during single-limb stance compared to controls. These findings support the evaluation of balance outcomes in the period between knee injury and post-traumatic osteoarthritis onset. Copyright © 2015 Elsevier Ltd. All rights