The R.E.D. tools: advances in RESP and ESP charge derivation and force field library building.

PubMed

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.

Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model.

PubMed

Mohebifar, Mohamad; Johnson, Erin R; Rowley, Christopher N

2017-12-12

London dispersion interactions play an integral role in materials science and biophysics. Force fields for atomistic molecular simulations typically represent dispersion interactions by the 12-6 Lennard-Jones potential using empirically determined parameters. These parameters are generally underdetermined, and there is no straightforward way to test if they are physically realistic. Alternatively, the exchange-hole dipole moment (XDM) model from density-functional theory predicts atomic and molecular London dispersion coefficients from first principles, providing an innovative strategy to validate the dispersion terms of molecular-mechanical force fields. In this work, the XDM model was used to obtain the London dispersion coefficients of 88 organic molecules relevant to biochemistry and pharmaceutical chemistry and the values compared with those derived from the Lennard-Jones parameters of the CGenFF, GAFF, OPLS, and Drude polarizable force fields. The molecular dispersion coefficients for the CGenFF, GAFF, and OPLS models are systematically higher than the XDM-calculated values by a factor of roughly 1.5, likely due to neglect of higher order dispersion terms and premature truncation of the dispersion-energy summation. The XDM dispersion coefficients span a large range for some molecular-mechanical atom types, suggesting an unrecognized source of error in force-field models, which assume that atoms of the same type have the same dispersion interactions. Agreement with the XDM dispersion coefficients is even poorer for the Drude polarizable force field. Popular water models were also examined, and TIP3P was found to have dispersion coefficients similar to the experimental and XDM references, although other models employ anomalously high values. Finally, XDM-derived dispersion coefficients were used to parametrize molecular-mechanical force fields for five liquids-benzene, toluene, cyclohexane, n-pentane, and n-hexane-which resulted in improved accuracy in the computed enthalpies of vaporization despite only having to evaluate a much smaller section of the parameter space.

Predicting the melting temperature of ice-Ih with only electronic structure information as input.

PubMed

Pinnick, Eric R; Erramilli, Shyamsunder; Wang, Feng

2012-07-07

The melting temperature of ice-Ih was calculated with only electronic structure information as input by creating a problem-specific force field. The force field, Water model by AFM for Ice and Liquid (WAIL), was developed with the adaptive force matching (AFM) method by fitting to post-Hartree-Fock quality forces obtained in quantum mechanics∕molecular mechanics calculations. WAIL predicts the ice-Ih melting temperature to be 270 K. The model also predicts the densities of ice and water, the temperature of maximum density of water, the heat of vaporizations, and the radial distribution functions for both ice and water in good agreement with experimental measurements. The non-dissociative WAIL model is very similar to a flexible version of the popular TIP4P potential and has comparable computational cost. By customizing to problem-specific configurations with the AFM approach, the resulting model is remarkably more accurate than any variants of TIP4P for simulating ice-Ih and water in the temperature range from 253 K and 293 K under ambient pressure.

Osmotic Pressure Simulations of Amino Acids and Peptides Highlight Potential Routes to Protein Force Field Parameterization

PubMed Central

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

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

PubMed

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

2012-01-10

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

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

PubMed Central

2011-01-01

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

B-spline tight frame based force matching method

NASA Astrophysics Data System (ADS)

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

2018-06-01

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

A historical perspective of the popular use of electric and magnetic therapy.

PubMed

Basford, J R

2001-09-01

To review the history of the therapeutic use of static electric and magnetic fields and to understand its implications for current popular and medical acceptance of these and other alternative and complementary therapies. Comprehensive MEDLINE (1960-2000) and CINAHL (1982-2000) computer literature searches by using key words such as electricity, magnetism, electromagnetic, therapy, medicine, EMF, history of medicine, and fields. Additional references were obtained from the bibliographies of the selected articles. In addition, discussions were held with curators of medical history museums and supplemental searches were made of Internet sources through various search engines. Primary references were used whenever possible. In a few instances, secondary references, particularly those requiring translations of early texts, were used. The use of electric and magnetic forces to treat disease has intrigued the general public and the scientific community since at least the time of the ancient Greeks. The popularity of these therapies has waxed and waned over the millennia, but at all times the popular imagination, often spurred by dynamic and colorful practitioners of pseudoscience, has been more excited than the medical or political establishment. In fact, a pattern seems to reappear. In each era, unsophisticated public acceptance is met first with medical disdain, then with investigation, and, finally, with a failure to find objective evidence of efficacy. This pattern continues today with the public acceptance of magnetic therapy (and alternative and complementary medicine in general) far outstripping acceptance by the medical community. The therapeutic implications of applying electrical and magnetic fields to heal disease have continually captured the popular imagination. Approaches thousands of years apart can be remarkably similar, but, in each era, proof has been lacking and the prevailing medical establishment has remained unconvinced. Interest persists today. Although these agents may have a future role in the healing of human disease, their history and a minimal scientific rationale makes it unlikely that the dichotomy between the hopes of the public and the medical skepticism will disappear.

Hydraulic concentration of magnetic fields in the solar photosphere. III - Fields of one or two kilogauss

NASA Technical Reports Server (NTRS)

Parker, E. N.

1976-01-01

Detailed analysis of weak and strong lines suggests that the magnetic fields in isolated intense flux tubes in supergranule boundaries in the solar photosphere may be as large as 2000 gauss. This paper is a concise systematic review of hydrodynamic effects that might compress a magnetic field to great intensity. The properties of force-free fields are reviewed to show that they do not contribute to concentration of magnetic fields, in spite of the popular notion to the contrary. Of the seven effects considered, it is concluded that only cooling of the gas within the field can produce the high field densities inferred from observation. It is shown that inhibition of convection appears not to possess the necessary qualitative cooling features and that overstability, generating transverse hydromagnetic waves - essentially Alfven waves - is the only way to account for the cooling and field intensification.

Bottled SAFT: A Web App Providing SAFT-γ Mie Force Field Parameters for Thousands of Molecular Fluids.

PubMed

Ervik, Åsmund; Mejía, Andrés; Müller, Erich A

2016-09-26

Coarse-grained molecular simulation has become a popular tool for modeling simple and complex fluids alike. The defining aspects of a coarse grained model are the force field parameters, which must be determined for each particular fluid. Because the number of molecular fluids of interest in nature and in engineering processes is immense, constructing force field parameter tables by individually fitting to experimental data is a futile task. A step toward solving this challenge was taken recently by Mejía et al., who proposed a correlation that provides SAFT-γ Mie force field parameters for a fluid provided one knows the critical temperature, the acentric factor and a liquid density, all relatively accessible properties. Building on this, we have applied the correlation to more than 6000 fluids, and constructed a web application, called "Bottled SAFT", which makes this data set easily searchable by CAS number, name or chemical formula. Alternatively, the application allows the user to calculate parameters for components not present in the database. Once the intermolecular potential has been found through Bottled SAFT, code snippets are provided for simulating the desired substance using the "raaSAFT" framework, which leverages established molecular dynamics codes to run the simulations. The code underlying the web application is written in Python using the Flask microframework; this allows us to provide a modern high-performance web app while also making use of the scientific libraries available in Python. Bottled SAFT aims at taking the complexity out of obtaining force field parameters for a wide range of molecular fluids, and facilitates setting up and running coarse-grained molecular simulations. The web application is freely available at http://www.bottledsaft.org . The underlying source code is available on Bitbucket under a permissive license.

Quantitative study of FORC diagrams in thermally corrected Stoner- Wohlfarth nanoparticles systems

NASA Astrophysics Data System (ADS)

De Biasi, E.; Curiale, J.; Zysler, R. D.

2016-12-01

The use of FORC diagrams is becoming increasingly popular among researchers devoted to magnetism and magnetic materials. However, a thorough interpretation of this kind of diagrams, in order to achieve quantitative information, requires an appropriate model of the studied system. For that reason most of the FORC studies are used for a qualitative analysis. In magnetic systems thermal fluctuations "blur" the signatures of the anisotropy, volume and particle interactions distributions, therefore thermal effects in nanoparticles systems conspire against a proper interpretation and analysis of these diagrams. Motivated by this fact, we have quantitatively studied the degree of accuracy of the information extracted from FORC diagrams for the special case of single-domain thermal corrected Stoner- Wohlfarth (easy axes along the external field orientation) nanoparticles systems. In this work, the starting point is an analytical model that describes the behavior of a magnetic nanoparticles system as a function of field, anisotropy, temperature and measurement time. In order to study the quantitative degree of accuracy of our model, we built FORC diagrams for different archetypical cases of magnetic nanoparticles. Our results show that from the quantitative information obtained from the diagrams, under the hypotheses of the proposed model, is possible to recover the features of the original system with accuracy above 95%. This accuracy is improved at low temperatures and also it is possible to access to the anisotropy distribution directly from the FORC coercive field profile. Indeed, our simulations predict that the volume distribution plays a secondary role being the mean value and its deviation the only important parameters. Therefore it is possible to obtain an accurate result for the inversion and interaction fields despite the features of the volume distribution.

Structural variations of single and tandem mismatches in RNA duplexes: a joint MD simulation and crystal structure database analysis.

PubMed

Halder, Sukanya; Bhattacharyya, Dhananjay

2012-10-04

Internal loops within RNA duplex regions are formed by single or tandem basepairing mismatches with flanking canonical Watson-Crick basepairs on both sides. They are the most common motif observed in RNA secondary structures and play integral functional and structural roles. In this report, we have studied the structural features of 1 × 1, 2 × 2, and 3 × 3 internal loops using all-atom molecular dynamics (MD) simulation technique with explicit solvent model. As MD simulation is intricately dependent on the choice of force-field and these are often rather approximate, we have used both the most popular force-fields for nucleic acids-CHARMM27 and AMBER94-for a comparative analysis. We find that tandem noncanonical basepairs forming 2 × 2 and 3 × 3 internal loops are considerably more stable than the single mismatches forming 1 × 1 internal loops, irrespective of the force field. We have also analyzed crystal structure database to study the conservation of these helical fragments in the corresponding sets of RNA structures. We observe that the nature of stability in MD simulations mimic their fluctuating natures in crystal data sets also, probably indicating reliable natures of both the force fields to reproduce experimental results. We also notice significant structural changes in the wobble G:U basepairs present in these double helical stretches, leading to a biphasic stability for these wobble pairs to release the deformational strains introduced by internal loops within duplex regions.

Improved model of hydrated calcium ion for molecular dynamics simulations using classical biomolecular force fields.

PubMed

Yoo, Jejoong; Wilson, James; Aksimentiev, Aleksei

2016-10-01

Calcium ions (Ca(2+) ) play key roles in various fundamental biological processes such as cell signaling and brain function. Molecular dynamics (MD) simulations have been used to study such interactions, however, the accuracy of the Ca(2+) models provided by the standard MD force fields has not been rigorously tested. Here, we assess the performance of the Ca(2+) models from the most popular classical force fields AMBER and CHARMM by computing the osmotic pressure of model compounds and the free energy of DNA-DNA interactions. In the simulations performed using the two standard models, Ca(2+) ions are seen to form artificial clusters with chloride, acetate, and phosphate species; the osmotic pressure of CaAc2 and CaCl2 solutions is a small fraction of the experimental values for both force fields. Using the standard parameterization of Ca(2+) ions in the simulations of Ca(2+) -mediated DNA-DNA interactions leads to qualitatively wrong outcomes: both AMBER and CHARMM simulations suggest strong inter-DNA attraction whereas, in experiment, DNA molecules repel one another. The artificial attraction of Ca(2+) to DNA phosphate is strong enough to affect the direction of the electric field-driven translocation of DNA through a solid-state nanopore. To address these shortcomings of the standard Ca(2+) model, we introduce a custom model of a hydrated Ca(2+) ion and show that using our model brings the results of the above MD simulations in quantitative agreement with experiment. Our improved model of Ca(2+) can be readily applied to MD simulations of various biomolecular systems, including nucleic acids, proteins and lipid bilayer membranes. © 2016 Wiley Periodicals, Inc. Biopolymers 105: 752-763, 2016. © 2016 Wiley Periodicals, Inc.

Identifying Disruptive Technologies Facing the United States in the Next 20 Years

DTIC Science & Technology

2009-12-11

2018--Increased strength using polymers which, when electrically charged produce 100 times the force of natural muscle.33 8. 2018--Bulletproof...Periodicals Behar, Michael. ―The Body Builder.‖ Popular Science, November 2008: 68. Binnis, Corey. ― Car Talk.‖ Popular Science, May 2009: 28...Popular Science, May 2008: 44-52, 54, 96-97. ———. ―The Materialist.‖ Popular Science, November 2008: 67. ———. ―The DIY Flier.‖ Popular Science

An overview of a Lagrangian method for analysis of animal wake dynamics.

PubMed

Peng, Jifeng; Dabiri, John O

2008-01-01

The fluid dynamic analysis of animal wakes is becoming increasingly popular in studies of animal swimming and flying, due in part to the development of quantitative flow visualization techniques such as digital particle imaging velocimetry (DPIV). In most studies, quasi-steady flow is assumed and the flow analysis is based on velocity and/or vorticity fields measured at a single time instant during the stroke cycle. The assumption of quasi-steady flow leads to neglect of unsteady (time-dependent) wake vortex added-mass effects, which can contribute significantly to the instantaneous locomotive forces. In this paper we review a Lagrangian approach recently introduced to determine unsteady wake vortex structure by tracking the trajectories of individual fluid particles in the flow, rather than by analyzing the velocity/vorticity fields at fixed locations and single instants in time as in the Eulerian perspective. Once the momentum of the wake vortex and its added mass are determined, the corresponding unsteady locomotive forces can be quantified. Unlike previous studies that estimated the time-averaged forces over the stroke cycle, this approach enables study of how instantaneous locomotive forces evolve over time. The utility of this method for analyses of DPIV velocity measurements is explored, with the goal of demonstrating its applicability to data that are typically available to investigators studying animal swimming and flying. The methods are equally applicable to computational fluid dynamics studies where velocity field calculations are available.

True Tapping Mode Scanning Near-Field Optical Microscopy with Bent Glass Fiber Probes.

PubMed

Smirnov, A; Yasinskii, V M; Filimonenko, D S; Rostova, E; Dietler, G; Sekatskii, S K

2018-01-01

In scanning near-field optical microscopy, the most popular probes are made of sharpened glass fiber attached to a quartz tuning fork (TF) and exploiting the shear force-based feedback. The use of tapping mode feedback could be preferable. Such an approach can be realized, for example, using bent fiber probes. Detailed analysis of fiber vibration modes shows that realization of truly tapping mode of the probe dithering requires an extreme caution. In case of using the second resonance mode, probes vibrate mostly in shear force mode unless the bending radius is rather small (ca. 0.3 mm) and the probe's tip is short. Otherwise, the shear force character of the dithering persists. Probes having these characteristics were prepared by irradiation of a tapered etched glass fiber with a CW CO 2 laser. These probes were attached to the TF in double resonance conditions which enables achieving significant quality factor (4000-6000) of the TF + probe system (Cherkun et al., 2006). We also show that, to achieve a truly tapping character, dithering, short, and not exceeding 3 mm lengths of a freestanding part of bent fiber probe beam should also be used in the case of nonresonant excitation.

Prevalence of Misconceptions, Dogmas, and Popular Views about Giftedness and Intelligence: A Case from Turkey

ERIC Educational Resources Information Center

Sak, Ugur

2011-01-01

The purpose of this study was to investigate the prevalence of misconceptions, dogmas and popular views about giftedness and intelligence among Turkish lay people. A survey questionnaire consisting of 12 forced-choice items about global misconceptions, dogmatic beliefs and popular views related to giftedness and intelligence was used to collect…

A single of MR sponge tactile sensor design for medical applications

NASA Astrophysics Data System (ADS)

Cha, Seung-Woo; Kang, Seok-Rae; Hwang, Yong-Hoon; Choi, Seung-Bok

2017-04-01

Recently, it is very popular in medical field to adopt robot surgery such as robot-assisted minimally invasive surgery (RMIS). However, there are some problems in the robot surgery. It is very hard to get the touch feeling of the organs during the surgical operation because the surgeons cannot touch and feel repulsive force from the organs directly. So, this work proposes a squeeze mode of single magneto-rheological (MR) sponge to realize viscoelastic property of human organs or skins and undertake a theoretical analysis of MR sponge. In addition, its effectiveness is verified through experimental tests. The similarity between MR sponge and real organs is identified and desired repulsive force of each organs can be achieved by proper selection of MR sponge cell associated with controlled input current.

Accurate schemes for calculation of thermodynamic properties of liquid mixtures from molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Caro, Miguel A.; Laurila, Tomi; Lopez-Acevedo, Olga

2016-12-01

We explore different schemes for improved accuracy of entropy calculations in aqueous liquid mixtures from molecular dynamics (MD) simulations. We build upon the two-phase thermodynamic (2PT) model of Lin et al. [J. Chem. Phys. 119, 11792 (2003)] and explore new ways to obtain the partition between the gas-like and solid-like parts of the density of states, as well as the effect of the chosen ideal "combinatorial" entropy of mixing, both of which have a large impact on the results. We also propose a first-order correction to the issue of kinetic energy transfer between degrees of freedom (DoF). This problem arises when the effective temperatures of translational, rotational, and vibrational DoF are not equal, either due to poor equilibration or reduced system size/time sampling, which are typical problems for ab initio MD. The new scheme enables improved convergence of the results with respect to configurational sampling, by up to one order of magnitude, for short MD runs. To ensure a meaningful assessment, we perform MD simulations of liquid mixtures of water with several other molecules of varying sizes: methanol, acetonitrile, N, N-dimethylformamide, and n-butanol. Our analysis shows that results in excellent agreement with experiment can be obtained with little computational effort for some systems. However, the ability of the 2PT method to succeed in these calculations is strongly influenced by the choice of force field, the fluidicity (hard-sphere) formalism employed to obtain the solid/gas partition, and the assumed combinatorial entropy of mixing. We tested two popular force fields, GAFF and OPLS with SPC/E water. For the mixtures studied, the GAFF force field seems to perform as a slightly better "all-around" force field when compared to OPLS+SPC/E.

Amino acid analogues bind to carbon nanotube via π-π interactions: Comparison of molecular mechanical and quantum mechanical calculations

NASA Astrophysics Data System (ADS)

Yang, Zaixing; Wang, Zhigang; Tian, Xingling; Xiu, Peng; Zhou, Ruhong

2012-01-01

Understanding the interaction between carbon nanotubes (CNTs) and biomolecules is essential to the CNT-based nanotechnology and biotechnology. Some recent experiments have suggested that the π-π stacking interactions between protein's aromatic residues and CNTs might play a key role in their binding, which raises interest in large scale modeling of protein-CNT complexes and associated π-π interactions at atomic detail. However, there is concern on the accuracy of classical fixed-charge molecular force fields due to their classical treatments and lack of polarizability. Here, we study the binding of three aromatic residue analogues (mimicking phenylalanine, tyrosine, and tryptophan) and benzene to a single-walled CNT, and compare the molecular mechanical (MM) calculations using three popular fixed-charge force fields (OPLSAA, AMBER, and CHARMM), with quantum mechanical (QM) calculations using the density-functional tight-binding method with the inclusion of dispersion correction (DFTB-D). Two typical configurations commonly found in π-π interactions are used, one with the aromatic rings parallel to the CNT surface (flat), and the other perpendicular (edge). Our calculations reveal that compared to the QM results the MM approaches can appropriately reproduce the strength of π-π interactions for both configurations, and more importantly, the energy difference between them, indicating that the various contributions to π-π interactions have been implicitly included in the van der Waals parameters of the standard MM force fields. Meanwhile, these MM models are less accurate in predicting the exact structural binding patterns (matching surface), meaning there are still rooms to be improved. In addition, we have provided a comprehensive and reliable QM picture for the π-π interactions of aromatic molecules with CNTs in gas phase, which might be used as a benchmark for future force field developments.

Amino acid analogues bind to carbon nanotube via π-π interactions: comparison of molecular mechanical and quantum mechanical calculations.

PubMed

Yang, Zaixing; Wang, Zhigang; Tian, Xingling; Xiu, Peng; Zhou, Ruhong

2012-01-14

Understanding the interaction between carbon nanotubes (CNTs) and biomolecules is essential to the CNT-based nanotechnology and biotechnology. Some recent experiments have suggested that the π-π stacking interactions between protein's aromatic residues and CNTs might play a key role in their binding, which raises interest in large scale modeling of protein-CNT complexes and associated π-π interactions at atomic detail. However, there is concern on the accuracy of classical fixed-charge molecular force fields due to their classical treatments and lack of polarizability. Here, we study the binding of three aromatic residue analogues (mimicking phenylalanine, tyrosine, and tryptophan) and benzene to a single-walled CNT, and compare the molecular mechanical (MM) calculations using three popular fixed-charge force fields (OPLSAA, AMBER, and CHARMM), with quantum mechanical (QM) calculations using the density-functional tight-binding method with the inclusion of dispersion correction (DFTB-D). Two typical configurations commonly found in π-π interactions are used, one with the aromatic rings parallel to the CNT surface (flat), and the other perpendicular (edge). Our calculations reveal that compared to the QM results the MM approaches can appropriately reproduce the strength of π-π interactions for both configurations, and more importantly, the energy difference between them, indicating that the various contributions to π-π interactions have been implicitly included in the van der Waals parameters of the standard MM force fields. Meanwhile, these MM models are less accurate in predicting the exact structural binding patterns (matching surface), meaning there are still rooms to be improved. In addition, we have provided a comprehensive and reliable QM picture for the π-π interactions of aromatic molecules with CNTs in gas phase, which might be used as a benchmark for future force field developments.

Pressure potential and stability analysis in an acoustical noncontact transportation

NASA Astrophysics Data System (ADS)

Li, J.; Liu, C. J.; Zhang, W. J.

2017-01-01

Near field acoustic traveling wave is one of the most popular principles in noncontact manipulations and transportations. The stability behavior is a key factor in the industrial applications of acoustical noncontact transportation. We present here an in-depth analysis of the transportation stability of a planar object levitated in near field acoustic traveling waves. To more accurately describe the pressure distributions on the radiation surface, a 3D nonlinear traveling wave model is presented. A closed form solution is derived based on the pressure potential to quantitatively calculate the restoring forces and moments under small disturbances. The physical explanations of the effects of fluid inertia and the effects of non-uniform pressure distributions are provided in detail. It is found that a vibration rail with tapered cross section provides more stable transportation than a rail with rectangular cross section. The present study sheds light on the issue of quantitative evaluation of stability in acoustic traveling waves and proposes three main factors that influence the stability: (a) vibration shape, (b) pressure distribution and (c) restoring force/moment. It helps to provide a better understanding of the physics behind the near field acoustic transportation and provide useful design and optimization tools for industrial applications.

On the use of high-gradient magnetic force field in capturing airborne particles

DOE PAGES

Cheng, Mengdawn; Murphy, Bart L.; Moon, Ji Won; ...

2018-06-01

Airborne particles in the environment are generally smaller than a couple of microns. Use of magnetic force to collect aerosol particles thus has not been popular as the other means. There are billions of airborne particles emitted by a host of man-made sources with the particle size smaller than 1 µm and possess some magnetic susceptibility. We are thus interested in the use of high-gradient magnetic collection to extract the magnetic fraction in an aerosol population. Here in this study, we reported that the magnetic force is the dominant force in collection of ferromagnetic particles of mobility equivalent size largermore » than or equal to 50 nm in a high-gradient permanent-magnetic aerosol collector, while the diffusiophoretic force is responsible for particles smaller than 10 nm. Both forces compete for particles in between these two sizes in the magnetic aerosol collector designed for this study. To enable a wide-range effective collection of aerosol particles across entire size spectrum from a few nanometers to tens of a micron, the ORNL-designed high-gradient magnetic collector would require the use of an engineered matrix. Thus, the matrix design for a specific application becomes application specific. Irrespective of the collection efficiency, the use of permanent magnets to collect magnetic particles is feasible and also highly selective because it tunes into the magnetic susceptibility of the particles as well as the size. Lastly, the use of permanent magnets enables the collector to be operated at a minimal power requirement, which is a critical factor in long-term field operation.« less

On the use of high-gradient magnetic force field in capturing airborne particles

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

Cheng, Mengdawn; Murphy, Bart L.; Moon, Ji Won

Airborne particles in the environment are generally smaller than a couple of microns. Use of magnetic force to collect aerosol particles thus has not been popular as the other means. There are billions of airborne particles emitted by a host of man-made sources with the particle size smaller than 1 µm and possess some magnetic susceptibility. We are thus interested in the use of high-gradient magnetic collection to extract the magnetic fraction in an aerosol population. Here in this study, we reported that the magnetic force is the dominant force in collection of ferromagnetic particles of mobility equivalent size largermore » than or equal to 50 nm in a high-gradient permanent-magnetic aerosol collector, while the diffusiophoretic force is responsible for particles smaller than 10 nm. Both forces compete for particles in between these two sizes in the magnetic aerosol collector designed for this study. To enable a wide-range effective collection of aerosol particles across entire size spectrum from a few nanometers to tens of a micron, the ORNL-designed high-gradient magnetic collector would require the use of an engineered matrix. Thus, the matrix design for a specific application becomes application specific. Irrespective of the collection efficiency, the use of permanent magnets to collect magnetic particles is feasible and also highly selective because it tunes into the magnetic susceptibility of the particles as well as the size. Lastly, the use of permanent magnets enables the collector to be operated at a minimal power requirement, which is a critical factor in long-term field operation.« less

E-detailing: information technology applied to pharmaceutical detailing.

PubMed

Montoya, Isaac D

2008-11-01

E-detailing can be best described as the use of information technology in the field of pharmaceutical detailing. It is becoming highly popular among pharmaceutical companies because it maximizes the time of the sales force, cuts down the cost of detailing and increases physician prescribing. Thus, the application of information technology is proving to be beneficial to both physicians and pharmaceutical companies. When e-detailing was introduced in 1996, it was limited to the US; however, numerous other countries soon adopted this novel approach to detailing and now it is popular in many developed nations. The objective of this paper is to demonstrate the rapid growth of e-detailing in the field of pharmaceutical marketing. A review of e-detailing literature was conducted in addition to personal conversations with physicians. E-detailing has the potential to reduce marketing costs, increase accessibility to physicians and offer many of the advantages of face-to-face detailing. E-detailing is gaining acceptance among physicians because they can access the information of a pharmaceutical product at their own time and convenience. However, the drug safety aspect of e-detailing has not been examined and e-detailing remains a supplement to traditional detailing and is not yet a replacement to it.

The importance of accurate muscle modelling for biomechanical analyses: a case study with a lizard skull

PubMed Central

Gröning, Flora; Jones, Marc E. H.; Curtis, Neil; Herrel, Anthony; O'Higgins, Paul; Evans, Susan E.; Fagan, Michael J.

2013-01-01

Computer-based simulation techniques such as multi-body dynamics analysis are becoming increasingly popular in the field of skull mechanics. Multi-body models can be used for studying the relationships between skull architecture, muscle morphology and feeding performance. However, to be confident in the modelling results, models need to be validated against experimental data, and the effects of uncertainties or inaccuracies in the chosen model attributes need to be assessed with sensitivity analyses. Here, we compare the bite forces predicted by a multi-body model of a lizard (Tupinambis merianae) with in vivo measurements, using anatomical data collected from the same specimen. This subject-specific model predicts bite forces that are very close to the in vivo measurements and also shows a consistent increase in bite force as the bite position is moved posteriorly on the jaw. However, the model is very sensitive to changes in muscle attributes such as fibre length, intrinsic muscle strength and force orientation, with bite force predictions varying considerably when these three variables are altered. We conclude that accurate muscle measurements are crucial to building realistic multi-body models and that subject-specific data should be used whenever possible. PMID:23614944

DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics

NASA Astrophysics Data System (ADS)

Wang, Han; Zhang, Linfeng; Han, Jiequn; E, Weinan

2018-07-01

Recent developments in many-body potential energy representation via deep learning have brought new hopes to addressing the accuracy-versus-efficiency dilemma in molecular simulations. Here we describe DeePMD-kit, a package written in Python/C++ that has been designed to minimize the effort required to build deep learning based representation of potential energy and force field and to perform molecular dynamics. Potential applications of DeePMD-kit span from finite molecules to extended systems and from metallic systems to chemically bonded systems. DeePMD-kit is interfaced with TensorFlow, one of the most popular deep learning frameworks, making the training process highly automatic and efficient. On the other end, DeePMD-kit is interfaced with high-performance classical molecular dynamics and quantum (path-integral) molecular dynamics packages, i.e., LAMMPS and the i-PI, respectively. Thus, upon training, the potential energy and force field models can be used to perform efficient molecular simulations for different purposes. As an example of the many potential applications of the package, we use DeePMD-kit to learn the interatomic potential energy and forces of a water model using data obtained from density functional theory. We demonstrate that the resulted molecular dynamics model reproduces accurately the structural information contained in the original model.

True Tapping Mode Scanning Near-Field Optical Microscopy with Bent Glass Fiber Probes

PubMed Central

Yasinskii, V. M.; Filimonenko, D. S.; Rostova, E.; Dietler, G.; Sekatskii, S. K.

2018-01-01

In scanning near-field optical microscopy, the most popular probes are made of sharpened glass fiber attached to a quartz tuning fork (TF) and exploiting the shear force-based feedback. The use of tapping mode feedback could be preferable. Such an approach can be realized, for example, using bent fiber probes. Detailed analysis of fiber vibration modes shows that realization of truly tapping mode of the probe dithering requires an extreme caution. In case of using the second resonance mode, probes vibrate mostly in shear force mode unless the bending radius is rather small (ca. 0.3 mm) and the probe's tip is short. Otherwise, the shear force character of the dithering persists. Probes having these characteristics were prepared by irradiation of a tapered etched glass fiber with a CW CO2 laser. These probes were attached to the TF in double resonance conditions which enables achieving significant quality factor (4000–6000) of the TF + probe system (Cherkun et al., 2006). We also show that, to achieve a truly tapping character, dithering, short, and not exceeding 3 mm lengths of a freestanding part of bent fiber probe beam should also be used in the case of nonresonant excitation. PMID:29849857

Hybrid immersed interface-immersed boundary methods for AC dielectrophoresis

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

Hossan, Mohammad Robiul; Department of Engineering and Physics, University of Central Oklahoma, Edmond, OK 73034-5209; Dillon, Robert

2014-08-01

Dielectrophoresis, a nonlinear electrokinetic transport mechanism, has become popular in many engineering applications including manipulation, characterization and actuation of biomaterials, particles and biological cells. In this paper, we present a hybrid immersed interface–immersed boundary method to study AC dielectrophoresis where an algorithm is developed to solve the complex Poisson equation using a real variable formulation. An immersed interface method is employed to obtain the AC electric field in a fluid media with suspended particles and an immersed boundary method is used for the fluid equations and particle transport. The convergence of the proposed algorithm as well as validation of themore » hybrid scheme with experimental results is presented. In this paper, the Maxwell stress tensor is used to calculate the dielectrophoretic force acting on particles by considering the physical effect of particles in the computational domain. Thus, this study eliminates the approximations used in point dipole methods for calculating dielectrophoretic force. A comparative study between Maxwell stress tensor and point dipole methods for computing dielectrophoretic forces are presented. The hybrid method is used to investigate the physics of dielectrophoresis in microfluidic devices using an AC electric field. The numerical results show that with proper design and appropriate selection of applied potential and frequency, global electric field minima can be obtained to facilitate multiple particle trapping by exploiting the mechanism of negative dielectrophoresis. Our numerical results also show that electrically neutral particles form a chain parallel to the applied electric field irrespective of their initial orientation when an AC electric field is applied. This proposed hybrid numerical scheme will help to better understand dielectrophoresis and to design and optimize microfluidic devices.« less

Predicting hydration Gibbs energies of alkyl-aromatics using molecular simulation: a comparison of current force fields and the development of a new parameter set for accurate solvation data.

PubMed

Garrido, Nuno M; Jorge, Miguel; Queimada, António J; Gomes, José R B; Economou, Ioannis G; Macedo, Eugénia A

2011-10-14

The Gibbs energy of hydration is an important quantity to understand the molecular behavior in aqueous systems at constant temperature and pressure. In this work we review the performance of some popular force fields, namely TraPPE, OPLS-AA and Gromos, in reproducing the experimental Gibbs energies of hydration of several alkyl-aromatic compounds--benzene, mono-, di- and tri-substituted alkylbenzenes--using molecular simulation techniques. In the second part of the paper, we report a new model that is able to improve such hydration energy predictions, based on Lennard Jones parameters from the recent TraPPE-EH force field and atomic partial charges obtained from natural population analysis of density functional theory calculations. We apply a scaling factor determined by fitting the experimental hydration energy of only two solutes, and then present a simple rule to generate atomic partial charges for different substituted alkyl-aromatics. This rule has the added advantages of eliminating the unnecessary assumption of fixed charge on every substituted carbon atom and providing a simple guideline for extrapolating the charge assignment to any multi-substituted alkyl-aromatic molecule. The point charges derived here yield excellent predictions of experimental Gibbs energies of hydration, with an overall absolute average deviation of less than 0.6 kJ mol(-1). This new parameter set can also give good predictive performance for other thermodynamic properties and liquid structural information.

Modeling and inversion of the microtremor H/ V spectral ratio: physical basis behind the diffuse field approach

NASA Astrophysics Data System (ADS)

Sánchez-Sesma, Francisco J.

2017-07-01

Microtremor H/ V spectral ratio (MHVSR) has gained popularity to assess the dominant frequency of soil sites. It requires measurement of ground motion due to seismic ambient noise at a site and a relatively simple processing. Theory asserts that the ensemble average of the autocorrelation of motion components belonging to a diffuse field at a given receiver gives the directional energy densities (DEDs) which are proportional to the imaginary parts of the Green's function components when both source and receiver are the same point and the directions of force and response coincide. Therefore, the MHVSR can be modeled as the square root of 2 × Im G 11/Im G 33, where Im G 11 and Im G 33 are the imaginary parts of Green's functions at the load point for the horizontal (sub-index 1) and vertical (sub-index 3) components, respectively. This connection has physical implications that emerge from the duality DED force and allows understanding the behavior of the MHVSR. For a given model, the imaginary parts of the Green's functions are integrals along a radial wavenumber. To deal with these integrals, we have used either the popular discrete wavenumber method or the Cauchy's residue theorem at the poles that account for surface waves normal modes giving the contributions due to Rayleigh and Love waves. For the retrieval of the velocity structure, one can minimize the weighted differences between observations and calculated values using the strategy of an inversion scheme. In this research, we used simulated annealing but other optimization techniques can be used as well. This last approach allows computing separately the contributions of different wave types. An example is presented for the mouth of Andarax River at Almería, Spain. [Figure not available: see fulltext.

Biomolecularmodeling and simulation: a field coming of age

PubMed Central

Schlick, Tamar; Collepardo-Guevara, Rosana; Halvorsen, Leif Arthur; Jung, Segun; Xiao, Xia

2013-01-01

We assess the progress in biomolecular modeling and simulation, focusing on structure prediction and dynamics, by presenting the field’s history, metrics for its rise in popularity, early expressed expectations, and current significant applications. The increases in computational power combined with improvements in algorithms and force fields have led to considerable success, especially in protein folding, specificity of ligand/biomolecule interactions, and interpretation of complex experimental phenomena (e.g. NMR relaxation, protein-folding kinetics and multiple conformational states) through the generation of structural hypotheses and pathway mechanisms. Although far from a general automated tool, structure prediction is notable for proteins and RNA that preceded the experiment, especially by knowledge-based approaches. Thus, despite early unrealistic expectations and the realization that computer technology alone will not quickly bridge the gap between experimental and theoretical time frames, ongoing improvements to enhance the accuracy and scope of modeling and simulation are propelling the field onto a productive trajectory to become full partner with experiment and a field on its own right. PMID:21226976

Disciplining and popularizing: evolution and its publics from the modern synthesis to the present.

PubMed

Smocovitis, Vassiliki Betty

2014-03-01

This paper serves as an introduction to a special collection of papers exploring the centrifugal and centripetal forces in the process of disciplining and popularizing the science of evolution in the period preceding and after the modern synthesis of evolution. Published by Elsevier Ltd.

Social Concerns, Political Protest, and Popular Music.

ERIC Educational Resources Information Center

Cooper, B. Lee

1988-01-01

Demonstrates how the use of rock-era music images of political protest and social criticism can provide teachers with a forceful and entertaining introduction to the examination of controversial issues in U.S. society. Includes chronologically and thematically arranged lists of recordings which represent popular themes in U.S. music between…

TOPICAL REVIEW: Pneumatic and hydraulic microactuators: a review

NASA Astrophysics Data System (ADS)

De Volder, Michaël; Reynaerts, Dominiek

2010-04-01

The development of MEMS actuators is rapidly evolving and continuously new progress in terms of efficiency, power and force output is reported. Pneumatic and hydraulic are an interesting class of microactuators that are easily overlooked. Despite the 20 years of research, and hundreds of publications on this topic, these actuators are only popular in microfluidic systems. In other MEMS applications, pneumatic and hydraulic actuators are rare in comparison with electrostatic, thermal or piezo-electric actuators. However, several studies have shown that hydraulic and pneumatic actuators deliver among the highest force and power densities at microscale. It is believed that this asset is particularly important in modern industrial and medical microsystems, and therefore, pneumatic and hydraulic actuators could start playing an increasingly important role. This paper shows an in-depth overview of the developments in this field ranging from the classic inflatable membrane actuators to more complex piston-cylinder and drag-based microdevices.

A compendium of chameleon constraints

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

Burrage, Clare; Sakstein, Jeremy, E-mail: clare.burrage@nottingham.ac.uk, E-mail: jeremy.sakstein@port.ac.uk

2016-11-01

The chameleon model is a scalar field theory with a screening mechanism that explains how a cosmologically relevant light scalar can avoid the constraints of intra-solar-system searches for fifth-forces. The chameleon is a popular dark energy candidate and also arises in f ( R ) theories of gravity. Whilst the chameleon is designed to avoid historical searches for fifth-forces it is not unobservable and much effort has gone into identifying the best observables and experiments to detect it. These results are not always presented for the same models or in the same language, a particular problem when comparing astrophysical andmore » laboratory searches making it difficult to understand what regions of parameter space remain. Here we present combined constraints on the chameleon model from astrophysical and laboratory searches for the first time and identify the remaining windows of parameter space. We discuss the implications for cosmological chameleon searches and future small-scale probes.« less

An application of eddy current damping effect on single point diamond turning of titanium alloys

NASA Astrophysics Data System (ADS)

Yip, W. S.; To, S.

2017-11-01

Titanium alloys Ti6Al4V (TC4) have been popularly applied in many industries. They have superior material properties including an excellent strength-to-weight ratio and corrosion resistance. However, they are regarded as difficult to cut materials; serious tool wear, a high level of cutting vibration and low surface integrity are always involved in machining processes especially in ultra-precision machining (UPM). In this paper, a novel hybrid machining technology using an eddy current damping effect is firstly introduced in UPM to suppress machining vibration and improve the machining performance of titanium alloys. A magnetic field was superimposed on samples during single point diamond turning (SPDT) by exposing the samples in between two permanent magnets. When the titanium alloys were rotated within a magnetic field in the SPDT, an eddy current was generated through a stationary magnetic field inside the titanium alloys. An eddy current generated its own magnetic field with the opposite direction of the external magnetic field leading a repulsive force, compensating for the machining vibration induced by the turning process. The experimental results showed a remarkable improvement in cutting force variation, a significant reduction in adhesive tool wear and an extreme long chip formation in comparison to normal SPDT of titanium alloys, suggesting the enhancement of the machinability of titanium alloys using an eddy current damping effect. An eddy current damping effect was firstly introduced in the area of UPM to deliver the results of outstanding machining performance.

Development of an Information Security Awareness Training Program for the Royal Saudi Naval Forces (RSNF)

DTIC Science & Technology

2003-06-01

security faculty. This program offers great teaching along with the ability to master the material needed for the two most popular certifications in...then move on to an overview of some popular networks. The Open Systems Interconnect model (OSI) will be introduced to trainees to make them understand...several different network types, this part explains the two most popular types of networks: LANs and WANs. 2.1.4. Time: 30 Minutes 32 2.2. Network

MDWiZ: a platform for the automated translation of molecular dynamics simulations.

PubMed

Rusu, Victor H; Horta, Vitor A C; Horta, Bruno A C; Lins, Roberto D; Baron, Riccardo

2014-03-01

A variety of popular molecular dynamics (MD) simulation packages were independently developed in the last decades to reach diverse scientific goals. However, such non-coordinated development of software, force fields, and analysis tools for molecular simulations gave rise to an array of software formats and arbitrary conventions for routine preparation and analysis of simulation input and output data. Different formats and/or parameter definitions are used at each stage of the modeling process despite largely contain redundant information between alternative software tools. Such Babel of languages that cannot be easily and univocally translated one into another poses one of the major technical obstacles to the preparation, translation, and comparison of molecular simulation data that users face on a daily basis. Here, we present the MDWiZ platform, a freely accessed online portal designed to aid the fast and reliable preparation and conversion of file formats that allows researchers to reproduce or generate data from MD simulations using different setups, including force fields and models with different underlying potential forms. The general structure of MDWiZ is presented, the features of version 1.0 are detailed, and an extensive validation based on GROMACS to LAMMPS conversion is presented. We believe that MDWiZ will be largely useful to the molecular dynamics community. Such fast format and force field exchange for a given system allows tailoring the chosen system to a given computer platform and/or taking advantage of a specific capabilities offered by different software engines. Copyright © 2013 The Authors. Published by Elsevier Inc. All rights reserved.

Unstable force analysis for induction motor eccentricity

NASA Astrophysics Data System (ADS)

Han, Xu; Palazzolo, Alan

2016-05-01

The increasing popularity of motors in machinery trains has led to an intensified interest in the forces they produce that may influence machinery vibration. Motor design typically assumes a uniform air gap, however in practice all motors operate with the rotor slightly displaced from the motor centerline in what is referred to as an eccentric position. Rotor center eccentricity can cause a radially unbalanced magnetic field when the motor is operating. This will results in both a radial force pulling the motor further away from the center, and a tangential force which can induce a vibration stability problem. In this paper, a magnetic equivalent circuit MEC modeling method is proposed to calculate both the radial and tangential motor eccentric force. The treatment of tangential force determination is rarely addressed, but it is very important for rotordynamic vibration stability evaluation. The proposed model is also coupled with the motor electric circuit model to provide capability for transient vibration simulations. FEM is used to verify the MEC model. A parametric study is performed on the motor radial and tangential eccentric forces. Also a Jeffcott rotor model is used to study the influence of the motor eccentric force on mechanical vibration stability and nonlinear behavior. Furthermore, a stability criteria for the bearing damping is provided. The motor radial and tangential eccentric forces are both curved fitted to include their nonlinearity in time domain transient simulation for both a Jeffcott rotor model and a geared machinery train with coupled torsional-lateral motion. Nonlinear motions are observed, including limit cycles and bifurcation induced vibration amplitude jumps.

Walking Ahead: The Headed Social Force Model.

PubMed

Farina, Francesco; Fontanelli, Daniele; Garulli, Andrea; Giannitrapani, Antonio; Prattichizzo, Domenico

2017-01-01

Human motion models are finding an increasing number of novel applications in many different fields, such as building design, computer graphics and robot motion planning. The Social Force Model is one of the most popular alternatives to describe the motion of pedestrians. By resorting to a physical analogy, individuals are assimilated to point-wise particles subject to social forces which drive their dynamics. Such a model implicitly assumes that humans move isotropically. On the contrary, empirical evidence shows that people do have a preferred direction of motion, walking forward most of the time. Lateral motions are observed only in specific circumstances, such as when navigating in overcrowded environments or avoiding unexpected obstacles. In this paper, the Headed Social Force Model is introduced in order to improve the realism of the trajectories generated by the classical Social Force Model. The key feature of the proposed approach is the inclusion of the pedestrians' heading into the dynamic model used to describe the motion of each individual. The force and torque representing the model inputs are computed as suitable functions of the force terms resulting from the traditional Social Force Model. Moreover, a new force contribution is introduced in order to model the behavior of people walking together as a single group. The proposed model features high versatility, being able to reproduce both the unicycle-like trajectories typical of people moving in open spaces and the point-wise motion patterns occurring in high density scenarios. Extensive numerical simulations show an increased regularity of the resulting trajectories and confirm a general improvement of the model realism.

Hearing Other Voices: A Critical Assessment of Popular Views on Literacy and Work.

ERIC Educational Resources Information Center

Hull, Glynda

Recent cognitive and historical research as well as the perspectives of workers can challenge the popular myths of literacy and work. It is believed that workers do not possess the necessary literacy skills for current and future jobs. Forecasters specify which groups will dominate the future work force--women, minorities, and immigrants. Since…

Methods for calculating the lift force of a flown-around curved profile

NASA Astrophysics Data System (ADS)

Uher, Jan

2017-09-01

This article explains fundamental origins of the lift force on a curved profile located in the flow. There is a discussion about the most popular, yet misleading explanation of the lift force. For evaluation of the lift force several approaches are applied such as change in momentum, Euler n-equation and more advanced CFD computation. Finally, there is summary of knowledge which is applicable in a turbine blade design.

Donkeys and Superteachers: Structural Adjustment and Popular Education in Latin America.

ERIC Educational Resources Information Center

Fischman, Gustavo

1998-01-01

Explores the challenges and possibilities of popular education by examining the educational field after the application of structural adjustment programs in Latin America. Presents a critique of Gramsci's model of the organic intellectual as understood by many within popular education. Offers the specific example of a popular-education workshop in…

Links between the charge model and bonded parameter force constants in biomolecular force fields

NASA Astrophysics Data System (ADS)

Cerutti, David S.; Debiec, Karl T.; Case, David A.; Chong, Lillian T.

2017-10-01

The ff15ipq protein force field is a fixed charge model built by automated tools based on the two charge sets of the implicitly polarized charge method: one set (appropriate for vacuum) for deriving bonded parameters and the other (appropriate for aqueous solution) for running simulations. The duality is intended to treat water-induced electronic polarization with an understanding that fitting data for bonded parameters will come from quantum mechanical calculations in the gas phase. In this study, we compare ff15ipq to two alternatives produced with the same fitting software and a further expanded data set but following more conventional methods for tailoring bonded parameters (harmonic angle terms and torsion potentials) to the charge model. First, ff15ipq-Qsolv derives bonded parameters in the context of the ff15ipq solution phase charge set. Second, ff15ipq-Vac takes ff15ipq's bonded parameters and runs simulations with the vacuum phase charge set used to derive those parameters. The IPolQ charge model and associated protocol for deriving bonded parameters are shown to be an incremental improvement over protocols that do not account for the material phases of each source of their fitting data. Both force fields incorporating the polarized charge set depict stable globular proteins and have varying degrees of success modeling the metastability of short (5-19 residues) peptides. In this particular case, ff15ipq-Qsolv increases stability in a number of α -helices, correctly obtaining 70% helical character in the K19 system at 275 K and showing appropriately diminishing content up to 325 K, but overestimating the helical fraction of AAQAA3 by 50% or more, forming long-lived α -helices in simulations of a β -hairpin, and increasing the likelihood that the disordered p53 N-terminal peptide will also form a helix. This may indicate a systematic bias imparted by the ff15ipq-Qsolv parameter development strategy, which has the hallmarks of strategies used to develop other popular force fields, and may explain some of the need for manual corrections in this force fields' evolution. In contrast, ff15ipq-Vac incorrectly depicts globular protein unfolding in numerous systems tested, including Trp cage, villin, lysozyme, and GB3, and does not perform any better than ff15ipq or ff15ipq-Qsolv in tests on short peptides. We analyze the free energy surfaces of individual amino acid dipeptides and the electrostatic potential energy surfaces of each charge model to explain the differences.

A moving control volume method for smooth computation of hydrodynamic forces and torques on immersed bodies

NASA Astrophysics Data System (ADS)

Nangia, Nishant; Patankar, Neelesh A.; Bhalla, Amneet P. S.

2017-11-01

Fictitious domain methods for simulating fluid-structure interaction (FSI) have been gaining popularity in the past few decades because of their robustness in handling arbitrarily moving bodies. Often the transient net hydrodynamic forces and torques on the body are desired quantities for these types of simulations. In past studies using immersed boundary (IB) methods, force measurements are contaminated with spurious oscillations due to evaluation of possibly discontinuous spatial velocity of pressure gradients within or on the surface of the body. Based on an application of the Reynolds transport theorem, we present a moving control volume (CV) approach to computing the net forces and torques on a moving body immersed in a fluid. The approach is shown to be accurate for a wide array of FSI problems, including flow past stationary and moving objects, Stokes flow, and high Reynolds number free-swimming. The approach only requires far-field (smooth) velocity and pressure information, thereby suppressing spurious force oscillations and eliminating the need for any filtering. The proposed moving CV method is not limited to a specific IB method and is straightforward to implement within an existing parallel FSI simulation software. This work is supported by NSF (Award Numbers SI2-SSI-1450374, SI2-SSI-1450327, and DGE-1324585), the US Department of Energy, Office of Science, ASCR (Award Number DE-AC02-05CH11231), and NIH (Award Number HL117163).

Drop Ejection From an Oscillating Rod

NASA Technical Reports Server (NTRS)

Wilkes, E. D.; Basaran, O. A.

1999-01-01

The dynamics of a drop of a Newtonian liquid that is pendant from or sessile on a solid rod that is forced to undergo time-periodic oscillations along its axis is studied theoretically. The free boundary problem governing the time evolution of the shape of the drop and the flow field inside it is solved by a method of lines using a finite element algorithm incorporating an adaptive mesh. When the forcing amplitude is small, the drop approaches a limit cycle at large times and undergoes steady oscillations thereafter. However, drop breakup is the consequence if the forcing amplitude exceeds a critical value. Over a wide range of amplitudes above this critical value, drop ejection from the rod occurs during the second oscillation period from the commencement of rod motion. Remarkably, the shape of the interface at breakup and the volume of the primary drop formed are insensitive to changes in forcing amplitude. The interface shape at times close to and at breakup is a multi-valued function of distance measured along the rod axis and hence cannot be described by recently popularized one-dimensional approximations. The computations show that drop ejection occurs without the formation of a long neck. Therefore, this method of drop formation holds promise of preventing formation of undesirable satellite droplets.

Fires. A Joint Publication for U.S. Artillery Professionals. September - October 2011

DTIC Science & Technology

2011-01-01

the LOCs was a constant challenge facing the Soviet forces in Afghanistan. Security of the LOCs determined the amount of forces which the Soviet...Afghan terrain was not ideal for a mechanized force dependent on fire power, secure LOCs and high-technology. Although the popular image of a...and secure LOCs are essential for the both the guerrilla and non-guerrilla force. Security missions, however, can tie up most of a conventional

An investigation of rugby scrimmaging posture and individual maximum pushing force.

PubMed

Wu, Wen-Lan; Chang, Jyh-Jong; Wu, Jia-Hroung; Guo, Lan-Yuen

2007-02-01

Although rugby is a popular contact sport and the isokinetic muscle torque assessment has recently found widespread application in the field of sports medicine, little research has examined the factors associated with the performance of game-specific skills directly by using the isokinetic-type rugby scrimmaging machine. This study is designed to (a) measure and observe the differences in the maximum individual pushing forward force produced by scrimmaging in different body postures (3 body heights x 2 foot positions) with a self-developed rugby scrimmaging machine and (b) observe the variations in hip, knee, and ankle angles at different body postures and explore the relationship between these angle values and the individual maximum pushing force. Ten national rugby players were invited to participate in the examination. The experimental equipment included a self-developed rugby scrimmaging machine and a 3-dimensional motion analysis system. Our results showed that the foot positions (parallel and nonparallel foot positions) do not affect the maximum pushing force; however, the maximum pushing force was significantly lower in posture I (36% body height) than in posture II (38%) and posture III (40%). The maximum forward force in posture III (40% body height) was also slightly greater than for the scrum in posture II (38% body height). In addition, it was determined that hip, knee, and ankle angles under parallel feet positioning are factors that are closely negatively related in terms of affecting maximum pushing force in scrimmaging. In cross-feet postures, there was a positive correlation between individual forward force and hip angle of the rear leg. From our results, we can conclude that if the player stands in an appropriate starting position at the early stage of scrimmaging, it will benefit the forward force production.

Determination of partial molar volumes from free energy perturbation theory†

PubMed Central

Vilseck, Jonah Z.; Tirado-Rives, Julian

2016-01-01

Partial molar volume is an important thermodynamic property that gives insights into molecular size and intermolecular interactions in solution. Theoretical frameworks for determining the partial molar volume (V°) of a solvated molecule generally apply Scaled Particle Theory or Kirkwood–Buff theory. With the current abilities to perform long molecular dynamics and Monte Carlo simulations, more direct methods are gaining popularity, such as computing V° directly as the difference in computed volume from two simulations, one with a solute present and another without. Thermodynamically, V° can also be determined as the pressure derivative of the free energy of solvation in the limit of infinite dilution. Both approaches are considered herein with the use of free energy perturbation (FEP) calculations to compute the necessary free energies of solvation at elevated pressures. Absolute and relative partial molar volumes are computed for benzene and benzene derivatives using the OPLS-AA force field. The mean unsigned error for all molecules is 2.8 cm3 mol−1. The present methodology should find use in many contexts such as the development and testing of force fields for use in computer simulations of organic and biomolecular systems, as a complement to related experimental studies, and to develop a deeper understanding of solute–solvent interactions. PMID:25589343

Determination of partial molar volumes from free energy perturbation theory.

PubMed

Vilseck, Jonah Z; Tirado-Rives, Julian; Jorgensen, William L

2015-04-07

Partial molar volume is an important thermodynamic property that gives insights into molecular size and intermolecular interactions in solution. Theoretical frameworks for determining the partial molar volume (V°) of a solvated molecule generally apply Scaled Particle Theory or Kirkwood-Buff theory. With the current abilities to perform long molecular dynamics and Monte Carlo simulations, more direct methods are gaining popularity, such as computing V° directly as the difference in computed volume from two simulations, one with a solute present and another without. Thermodynamically, V° can also be determined as the pressure derivative of the free energy of solvation in the limit of infinite dilution. Both approaches are considered herein with the use of free energy perturbation (FEP) calculations to compute the necessary free energies of solvation at elevated pressures. Absolute and relative partial molar volumes are computed for benzene and benzene derivatives using the OPLS-AA force field. The mean unsigned error for all molecules is 2.8 cm(3) mol(-1). The present methodology should find use in many contexts such as the development and testing of force fields for use in computer simulations of organic and biomolecular systems, as a complement to related experimental studies, and to develop a deeper understanding of solute-solvent interactions.

Towards an Epistemology of Authenticity in Higher Popular Music Education

ERIC Educational Resources Information Center

Parkinson, Tom; Smith, Gareth Dylan

2015-01-01

Popular music education is becoming firmly established as an academic field, in the UK and internationally. In order to help ensure that scholarship and practice within the field develop in reflexive and ethical ways appropriate to particular traditions, musics, people and institutional contexts, the authors advocate a discursive and iterative…

Popularity versus similarity in growing networks

NASA Astrophysics Data System (ADS)

Krioukov, Dmitri; Papadopoulos, Fragkiskos; Kitsak, Maksim; Serrano, Mariangeles; Boguna, Marian

2012-02-01

Preferential attachment is a powerful mechanism explaining the emergence of scaling in growing networks. If new connections are established preferentially to more popular nodes in a network, then the network is scale-free. Here we show that not only popularity but also similarity is a strong force shaping the network structure and dynamics. We develop a framework where new connections, instead of preferring popular nodes, optimize certain trade-offs between popularity and similarity. The framework admits a geometric interpretation, in which preferential attachment emerges from local optimization processes. As opposed to preferential attachment, the optimization framework accurately describes large-scale evolution of technological (Internet), social (web of trust), and biological (E.coli metabolic) networks, predicting the probability of new links in them with a remarkable precision. The developed framework can thus be used for predicting new links in evolving networks, and provides a different perspective on preferential attachment as an emergent phenomenon.

Electric Vehicle Modeling and Simulation.

DTIC Science & Technology

1983-08-01

RD-RI39 709 ELECTRIC VEHICLE MODELING RHD SIMULRTION(U) AIR FORCE lit INST OF TECH NRIGHT-PRTTERSON RFD OH SCHOOL OF ENGINEERING A R DEMISPELARE RUG...for Public Release Distribution Unlimited Fl School of Engineering Air Force Institute of Technology Wright-Patterson Air Force Base, Ohio Table of... Engineering , 49: 49-51 (27 August 1979). 36. Renner -Smith, S. "Battery-Saving Flywheel Gives Electric Car Freeway Zip," Popular Science, 215(10): 82-84

Conceptual Coherence of Non-Newtonian Worldviews in Force Concept Inventory Data

ERIC Educational Resources Information Center

Scott, Terry F.; Schumayer, Dániel

2017-01-01

The Force Concept Inventory is one of the most popular and most analyzed multiple-choice concept tests used to investigate students' understanding of Newtonian mechanics. The correct answers poll a set of underlying Newtonian concepts and the coherence of these underlying concepts has been found in the data. However, this inventory was constructed…

Multipolar electrostatics.

PubMed

Cardamone, Salvatore; Hughes, Timothy J; Popelier, Paul L A

2014-06-14

Atomistic simulation of chemical systems is currently limited by the elementary description of electrostatics that atomic point-charges offer. Unfortunately, a model of one point-charge for each atom fails to capture the anisotropic nature of electronic features such as lone pairs or π-systems. Higher order electrostatic terms, such as those offered by a multipole moment expansion, naturally recover these important electronic features. The question remains as to why such a description has not yet been widely adopted by popular molecular mechanics force fields. There are two widely-held misconceptions about the more rigorous formalism of multipolar electrostatics: (1) Accuracy: the implementation of multipole moments, compared to point-charges, offers little to no advantage in terms of an accurate representation of a system's energetics, structure and dynamics. (2) Efficiency: atomistic simulation using multipole moments is computationally prohibitive compared to simulation using point-charges. Whilst the second of these may have found some basis when computational power was a limiting factor, the first has no theoretical grounding. In the current work, we disprove the two statements above and systematically demonstrate that multipole moments are not discredited by either. We hope that this perspective will help in catalysing the transition to more realistic electrostatic modelling, to be adopted by popular molecular simulation software.

Three-dimensional hysteresis compensation enhances accuracy of robotic artificial muscles

NASA Astrophysics Data System (ADS)

Zhang, Jun; Simeonov, Anthony; Yip, Michael C.

2018-03-01

Robotic artificial muscles are compliant and can generate straight contractions. They are increasingly popular as driving mechanisms for robotic systems. However, their strain and tension force often vary simultaneously under varying loads and inputs, resulting in three-dimensional hysteretic relationships. The three-dimensional hysteresis in robotic artificial muscles poses difficulties in estimating how they work and how to make them perform designed motions. This study proposes an approach to driving robotic artificial muscles to generate designed motions and forces by modeling and compensating for their three-dimensional hysteresis. The proposed scheme captures the nonlinearity by embedding two hysteresis models. The effectiveness of the model is confirmed by testing three popular robotic artificial muscles. Inverting the proposed model allows us to compensate for the hysteresis among temperature surrogate, contraction length, and tension force of a shape memory alloy (SMA) actuator. Feedforward control of an SMA-actuated robotic bicep is demonstrated. This study can be generalized to other robotic artificial muscles, thus enabling muscle-powered machines to generate desired motions.

Sexual Hookup Culture: A Review

PubMed Central

Garcia, Justin R.; Reiber, Chris; Massey, Sean G.; Merriwether, Ann M.

2013-01-01

“Hookups,” or uncommitted sexual encounters, are becoming progressively more engrained in popular culture, reflecting both evolved sexual predilections and changing social and sexual scripts. Hook-up activities may include a wide range of sexual behaviors, such as kissing, oral sex, and penetrative intercourse. However, these encounters often transpire without any promise of, or desire for, a more traditional romantic relationship. A review of the literature suggests that these encounters are becoming increasingly normative among adolescents and young adults in North America, representing a marked shift in openness and acceptance of uncommitted sex. We reviewed the current literature on sexual hookups and considered the multiple forces influencing hookup culture, using examples from popular culture to place hooking up in context. We argue that contemporary hookup culture is best understood as the convergence of evolutionary and social forces during the developmental period of emerging adulthood. We suggest that researchers must consider both evolutionary mechanisms and social processes, and be considerate of the contemporary popular cultural climate in which hookups occur, in order to provide a comprehensive and synergistic biopsychosocial view of “casual sex” among emerging adults today. PMID:23559846

Does temperature nudging overwhelm aerosol radiative ...

EPA Pesticide Factsheets

For over two decades, data assimilation (popularly known as nudging) methods have been used for improving regional weather and climate simulations by reducing model biases in meteorological parameters and processes. Similar practice is also popular in many regional integrated meteorology-air quality models that include aerosol direct and indirect effects. However in such multi-modeling systems, temperature changes due to nudging can compete with temperature changes induced by radiatively active & hygroscopic short-lived tracers leading to interesting dilemmas: From weather and climate prediction’s (retrospective or future) point of view when nudging is continuously applied, is there any real added benefit of using such complex and computationally expensive regional integrated modeling systems? What are the relative sizes of these two competing forces? To address these intriguing questions, we convert temperature changes due to nudging into radiative fluxes (referred to as the pseudo radiative forcing, PRF) at the surface and troposphere, and compare the net PRF with the reported aerosol radiative forcing. Results indicate that the PRF at surface dominates PRF at top of the atmosphere (i.e., the net). Also, the net PRF is about 2-4 times larger than estimated aerosol radiative forcing at regional scales while it is significantly larger at local scales. These results also show large surface forcing errors at many polluted urban sites. Thus, operational c

The Master of Fine Arts (MFA) in Creative Writing in the United States: Teaching the "Unteachable"

ERIC Educational Resources Information Center

Caglioti, Carla

2010-01-01

The Master of Fine Arts (MFA) in Creative Writing, usually housed within the English Department, has become a progressively more popular field of study among students and budget conscious administrators. But for all its popularity, it is a field that has been left generally unexamined by scholars. While there have been numerous scholarly studies…

Modeling the Dynamics of Gel Electrophorresis in the High School Classroom

NASA Astrophysics Data System (ADS)

Saucedo, Skyler R.

2013-01-01

Gel electrophoresis, used by geneticists and forensic experts alike, is an immensely popular technique that utilizes an electric field to separate molecules and proteins by size and charge. At the microscopic level, a dye or complex protein like DNA is passed through agarose, a gelatinous three-dimensional matrix of pores and nano-sized tunnels. When forced through a maze of holes, the molecule unravels, forming a long chain, slithering through the field of pores in a process colloquially coined "reputation." As a result, the smaller molecules travel farther through the gel when compared to molecules of larger molecular weight. This highly effective "molecular sieve" provides consistent data and allows scientists to compare similar sequences of DNA base pairs in a routine fashion.2 When performed at the high school level, gel electrophoresis provides students the opportunity to learn about a contemporary lab technique of great scientific relevance. Doing real science certainly excites students and motivates them to learn more.

Dwight Nicholson Medal Lecture: Science and Society

NASA Astrophysics Data System (ADS)

Dahlberg, E. Dan

2014-03-01

I will present some background as to the current ``scientific state'' of our society and some ideas of how we got into the fix we are in. I will then describe The Physics Force a program we developed to popularize physics. It has proven to be a very successful and entertaining outreach program of the College of Science and Engineering in the University of Minnesota developed to make science exciting and fun for students of all ages, from 6 to 106. The Force performed variations of The Physics Circus, our most popular show, at Disney's Epcot Center, parts of it were shown on Newton's Apple and several of us have performed demonstrations on the Knoff-Hoff Show, a very successful German T.V. science program. The goal of The Physics Force is to show students and the public Science is Fun, Science is Interesting, and Science is Understandable. By all measures we have available, we are extremely successful in reaching our goals. In the last three year cycle of our University support about 110,000 residents of Minnesota (or about 2% of the total population) saw a Physics Force performance; over the last decade the total is around 250,000!

AtomicJ: An open source software for analysis of force curves

NASA Astrophysics Data System (ADS)

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

2014-06-01

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

Knee joint forces: prediction, measurement, and significance

PubMed Central

D’Lima, Darryl D.; Fregly, Benjamin J.; Patil, Shantanu; Steklov, Nikolai; Colwell, Clifford W.

2011-01-01

Knee forces are highly significant in osteoarthritis and in the survival and function of knee arthroplasty. A large number of studies have attempted to estimate forces around the knee during various activities. Several approaches have been used to relate knee kinematics and external forces to internal joint contact forces, the most popular being inverse dynamics, forward dynamics, and static body analyses. Knee forces have also been measured in vivo after knee arthroplasty, which serves as valuable validation of computational predictions. This review summarizes the results of published studies that measured knee forces for various activities. The efficacy of various methods to alter knee force distribution, such as gait modification, orthotics, walking aids, and custom treadmills are analyzed. Current gaps in our knowledge are identified and directions for future research in this area are outlined. PMID:22468461

Popular Music and Communication Research: An Editorial Epilogue.

ERIC Educational Resources Information Center

Chaffee, Steven H.

1985-01-01

Discusses music as a form of communication in terms of national vs. international music, youth culture, market forces, controversy over the impact of lyrics, uses and gratifications, and future research. (PD)

Self-Rotation of Cells in an Irrotational AC E-Field in an Opto-Electrokinetics Chip

PubMed Central

Chau, Long-Ho; Liang, Wenfeng; Cheung, Florence Wing Ki; Liu, Wing Keung; Li, Wen Jung; Chen, Shih-Chi; Lee, Gwo-Bin

2013-01-01

The use of optical dielectrophoresis (ODEP) to manipulate microparticles and biological cells has become increasingly popular due to its tremendous flexibility in providing reconfigurable electrode patterns and flow channels. ODEP enables the parallel and free manipulation of small particles on a photoconductive surface on which light is projected, thus eliminating the need for complex electrode design and fabrication processes. In this paper, we demonstrate that mouse cells comprising melan-a cells, RAW 267.4 macrophage cells, peripheral white blood cells and lymphocytes, can be manipulated in an opto-electrokinetics (OEK) device with appropriate DEP parameters. Our OEK device generates a non-rotating electric field and exerts a localized DEP force on optical electrodes. Hitherto, we are the first group to report that among all the cells investigated, melan-a cells, lymphocytes and white blood cells were found to undergo self-rotation in the device in the presence of a DEP force. The rotational speed of the cells depended on the voltage and frequency applied and the cells' distance from the optical center. We discuss a possible mechanism for explaining this new observation of induced self-rotation based on the physical properties of cells. We believe that this rotation phenomenon can be used to identify cell type and to elucidate the dielectric and physical properties of cells. PMID:23320067

Popularity and Resource Control Goals as Predictors of Adolescent Indirect Aggression.

PubMed

Dyches, Karmon D; Mayeux, Lara

2015-01-01

Resource Control Theory conceptualizes aggression as a behavior that allows access to, and control of, limited resources (P. H. Hawley, 1999 ). This study investigated the associations of adolescents' indirect aggression with their resource control goals, or goals related to controlling social resources such as dating opportunities and peer status, and with their levels of popularity and social intelligence. Participants were 109 seventh-graders (52% girls) who completed a resource control goals measure, the Tromsø Social Intelligence Scale, and peer nominations of popularity and indirect aggression. Results indicated positive associations between resource control goals and peer-nominated indirect aggression, with popularity further moderating these associations. These findings suggest that the resource control goals of adolescents can be a motivating force to engage in hurtful behaviors. They provide a context from which peer relations researchers can improve their understanding and prevention of adolescents' indirect aggression.

Towards the optimisation and adaptation of dry powder inhalers.

PubMed

Cui, Y; Schmalfuß, S; Zellnitz, S; Sommerfeld, M; Urbanetz, N

2014-08-15

Pulmonary drug delivery by dry powder inhalers is becoming more and more popular. Such an inhalation device must insure that during the inhalation process the drug powder is detached from the carrier due to fluid flow stresses. The goal of the project is the development of a drug powder detachment model to be used in numerical computations (CFD, computational fluid dynamics) of fluid flow and carrier particle motion through the inhaler and the resulting efficiency of drug delivery. This programme will be the basis for the optimisation of inhaler geometry and dry powder inhaler formulation. For this purpose a multi-scale approach is adopted. First the flow field through the inhaler is numerically calculated with OpenFOAM(®) and the flow stresses experienced by the carrier particles are recorded. This information is used for micro-scale simulations using the Lattice-Boltzmann method where only one carrier particle covered with drug powder is placed in cubic flow domain and exposed to the relevant flow situations, e.g. plug and shear flow with different Reynolds numbers. Therefrom the fluid forces on the drug particles are obtained. In order to allow the determination of the drug particle detachment possibility by lift-off, sliding or rolling, also measurements by AFM (atomic force microscope) were conducted for different carrier particle surface structures. The contact properties, such as van der Waals force, friction coefficient and adhesion surface energy were used to determine, from a force or moment balance (fluid forces versus contact forces), the detachment probability by the three mechanisms as a function of carrier particle Reynolds number. These results will be used for deriving the drug powder detachment model. Copyright © 2014 Elsevier B.V. All rights reserved.

Mitigation measures of electromagnetic field exposure in the vicinity of high frequency welders.

PubMed

Zubrzak, Bartłomiej; Bieńkowski, Paweł; Cała, Pawel

2017-10-17

Presented information about the welding process and equipment, focusing on the emission of electromagnetic field (EMF) with levels significant in terms of the labor safety regulations in force in Poland - the ordinances of the Minister of Family, Labour and Social Policy that came into force on June 27, 2016 and June 29, 2016 - emerged due to harmonization with European Union directive 2013/35/EU of 26 June 2013 of the European Parliament and the Council. They presented methods of determination of the EMF distribution in the welding machine surroundings and analyzed the background knowledge from the available literature. The subject of the analysis included popular high frequency welders widely used in the industry. Electromagnetic field measurements were performed in the welder operating place (in situ) during machine normal operations, using measurement methods accordant with labor safety regulations in force in Poland and according to the same guidelines, the EMF distributions and parameters having been described. They presented various scenarios of particular, real examples of excessive exposure to EMF in the dielectric welder surroundings and showed solutions, ranging from simple and costless and ending on dedicated electromagnetic shielding systems, which allowed to reduce EMF exposure in some cases of more than 80% (protection zone ranges) or eliminate dangerous zone presence. It has shown that in the dielectric welders surrounding, significant EMF strength levels may be the result of errors or omissions which often occur during development, installation, operation or modification of welding machines. It has allowed to present the measures that may significantly reduce the exposure to EMF of workers in the welder surroundings. The role of accredited laboratories in helping in such cases was underlined. Med Pr 2017;68(6):693-703. This work is available in Open Access model and licensed under a CC BY-NC 3.0 PL license.

Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields.

PubMed

Lagardère, Louis; Jolly, Luc-Henri; Lipparini, Filippo; Aviat, Félix; Stamm, Benjamin; Jing, Zhifeng F; Harger, Matthew; Torabifard, Hedieh; Cisneros, G Andrés; Schnieders, Michael J; Gresh, Nohad; Maday, Yvon; Ren, Pengyu Y; Ponder, Jay W; Piquemal, Jean-Philip

2018-01-28

We present Tinker-HP, a massively MPI parallel package dedicated to classical molecular dynamics (MD) and to multiscale simulations, using advanced polarizable force fields (PFF) encompassing distributed multipoles electrostatics. Tinker-HP is an evolution of the popular Tinker package code that conserves its simplicity of use and its reference double precision implementation for CPUs. Grounded on interdisciplinary efforts with applied mathematics, Tinker-HP allows for long polarizable MD simulations on large systems up to millions of atoms. We detail in the paper the newly developed extension of massively parallel 3D spatial decomposition to point dipole polarizable models as well as their coupling to efficient Krylov iterative and non-iterative polarization solvers. The design of the code allows the use of various computer systems ranging from laboratory workstations to modern petascale supercomputers with thousands of cores. Tinker-HP proposes therefore the first high-performance scalable CPU computing environment for the development of next generation point dipole PFFs and for production simulations. Strategies linking Tinker-HP to Quantum Mechanics (QM) in the framework of multiscale polarizable self-consistent QM/MD simulations are also provided. The possibilities, performances and scalability of the software are demonstrated via benchmarks calculations using the polarizable AMOEBA force field on systems ranging from large water boxes of increasing size and ionic liquids to (very) large biosystems encompassing several proteins as well as the complete satellite tobacco mosaic virus and ribosome structures. For small systems, Tinker-HP appears to be competitive with the Tinker-OpenMM GPU implementation of Tinker. As the system size grows, Tinker-HP remains operational thanks to its access to distributed memory and takes advantage of its new algorithmic enabling for stable long timescale polarizable simulations. Overall, a several thousand-fold acceleration over a single-core computation is observed for the largest systems. The extension of the present CPU implementation of Tinker-HP to other computational platforms is discussed.

Simulations of the OKE Response in Simple Liquids Using a Polarizable and a Nonpolarizable Force Field.

PubMed

Polok, Kamil

2018-02-08

Recently polarizable force fields are becoming increasingly popular for molecular dynamics simulations. As the signal obtained in the optical Kerr effect (OKE) experiment is due to the polarizability dynamics of the investigated system, a study is conducted in order to compare the experimental results with those obtained with the polarizable AMOEBA force field. The comparison is made in the frequency domain; however, time domain data are also included. The selected molecular systems are the isotropic carbon tetrachloride molecule, the anisotropic chloroform, carbon disulfide and acetone molecules, and the hydrogen-bonded water and methanol molecules. Different dipole-induced-dipole (DID) method variants are used for calculation of the OKE response, showing the importance of use of the all-atom approach with preoptimized atomic polarizabilities. In order to obtain a good intermolecular to intramolecular components amplitude ratio, the isotropic polarizability in the Thole correction needs to be updated between iterations. The convergence of the spectra calculated with different DID variants is also considered, and the approach that appears to be the best gives a very good approximation after three iterations. The comparison of the experimental and simulated spectra shows a rather good agreement for the non-hydrogen-bonded molecules, although the contribution of the reorientation of anisotropic molecules is overestimated. In the case of the hydrogen-bonded molecules, the theoretical spectra are far from the experimental ones. The highly overestimated librational bands indicate excessive polarizability anisotropy introduced by the potential model. Finally, in order to verify the significance of different components of the AMOEBA model, it is gradually simplified and compared with a simple reference potential model. Removal of polarizability shows a tremendous change in the case of hydrogen-bonded liquids, whereas for the other molecules it is of minor importance. The non-hydrogen-bonded liquids are, however, more sensitive to the presence of atomic multipoles in the model.

"Quien Sabe Mas Lucha Mejor": Adult Educators' Care of the Self Practices within Social Movements in Buenos Aires, Argentina

ERIC Educational Resources Information Center

O'Donnell, Jennifer Lee

2014-01-01

This article looks at popular adult educators' care of the self practices within social movements in Buenos Aires, Argentina. It answers the following questions: How is popular adult education practiced amongst educators in social movements? What can studying popular adult educators' care of the self practices offer the field of adult education?…

Gaining insight into the physics of dynamic atomic force microscopy in complex environments using the VEDA simulator

NASA Astrophysics Data System (ADS)

Kiracofe, Daniel; Melcher, John; Raman, Arvind

2012-01-01

Dynamic atomic force microscopy (dAFM) continues to grow in popularity among scientists in many different fields, and research on new methods and operating modes continues to expand the resolution, capabilities, and types of samples that can be studied. But many promising increases in capability are accompanied by increases in complexity. Indeed, interpreting modern dAFM data can be challenging, especially on complicated material systems, or in liquid environments where the behavior is often contrary to what is known in air or vacuum environments. Mathematical simulations have proven to be an effective tool in providing physical insight into these non-intuitive systems. In this article we describe recent developments in the VEDA (virtual environment for dynamic AFM) simulator, which is a suite of freely available, open-source simulation tools that are delivered through the cloud computing cyber-infrastructure of nanoHUB (www.nanohub.org). Here we describe three major developments. First, simulations in liquid environments are improved by enhancements in the modeling of cantilever dynamics, excitation methods, and solvation shell forces. Second, VEDA is now able to simulate many new advanced modes of operation (bimodal, phase-modulation, frequency-modulation, etc.). Finally, nineteen different tip-sample models are available to simulate the surface physics of a wide variety different material systems including capillary, specific adhesion, van der Waals, electrostatic, viscoelasticity, and hydration forces. These features are demonstrated through example simulations and validated against experimental data, in order to provide insight into practical problems in dynamic AFM.

Gaining insight into the physics of dynamic atomic force microscopy in complex environments using the VEDA simulator.

PubMed

Kiracofe, Daniel; Melcher, John; Raman, Arvind

2012-01-01

Dynamic atomic force microscopy (dAFM) continues to grow in popularity among scientists in many different fields, and research on new methods and operating modes continues to expand the resolution, capabilities, and types of samples that can be studied. But many promising increases in capability are accompanied by increases in complexity. Indeed, interpreting modern dAFM data can be challenging, especially on complicated material systems, or in liquid environments where the behavior is often contrary to what is known in air or vacuum environments. Mathematical simulations have proven to be an effective tool in providing physical insight into these non-intuitive systems. In this article we describe recent developments in the VEDA (virtual environment for dynamic AFM) simulator, which is a suite of freely available, open-source simulation tools that are delivered through the cloud computing cyber-infrastructure of nanoHUB (www.nanohub.org). Here we describe three major developments. First, simulations in liquid environments are improved by enhancements in the modeling of cantilever dynamics, excitation methods, and solvation shell forces. Second, VEDA is now able to simulate many new advanced modes of operation (bimodal, phase-modulation, frequency-modulation, etc.). Finally, nineteen different tip-sample models are available to simulate the surface physics of a wide variety different material systems including capillary, specific adhesion, van der Waals, electrostatic, viscoelasticity, and hydration forces. These features are demonstrated through example simulations and validated against experimental data, in order to provide insight into practical problems in dynamic AFM.

The effect of music video exposure on students' perceived clinical applications of popular music in the field of music therapy: a pilot study.

PubMed

Gooding, Lori F; Mori-Inoue, Satoko

2011-01-01

The purpose of this study was to examine the effect of video exposure on music therapy students' perceptions of clinical applications of popular music in the field of music therapy. Fifty-one participants were randomly divided into two groups and exposed to a popular song in either audio-only or music video format. Participants were asked to indicate clinical applications; specifically, participants chose: (a) possible population(s), (b) most appropriate population(s), (c) possible age range(s), (d) most appropriate age ranges, (e) possible goal area(s) and (f) most appropriate goal area. Data for each of these categories were compiled and analyzed, with no significant differences found in the choices made by the audio-only and video groups. Three items, (a) selection of the bereavement population, (b) selection of bereavement as the most appropriate population and (c) selection of the age ranges of pre teen/mature adult, were additionally selected for further analysis due to their relationship to the video content. Analysis results revealed a significant difference between the video and audio-only groups for the selection of these specific items, with the video group's selections more closely aligned to the video content. Results of this pilot study suggest that music video exposure to popular music can impact how students choose to implement popular songs in the field of music therapy.

Climate forcings in the industrial era.

PubMed

Hansen, J E; Sato, M; Lacis, A; Ruedy, R; Tegen, I; Matthews, E

1998-10-27

The forcings that drive long-term climate change are not known with an accuracy sufficient to define future climate change. Anthropogenic greenhouse gases (GHGs), which are well measured, cause a strong positive (warming) forcing. But other, poorly measured, anthropogenic forcings, especially changes of atmospheric aerosols, clouds, and land-use patterns, cause a negative forcing that tends to offset greenhouse warming. One consequence of this partial balance is that the natural forcing due to solar irradiance changes may play a larger role in long-term climate change than inferred from comparison with GHGs alone. Current trends in GHG climate forcings are smaller than in popular "business as usual" or 1% per year CO2 growth scenarios. The summary implication is a paradigm change for long-term climate projections: uncertainties in climate forcings have supplanted global climate sensitivity as the predominant issue.

Climate Forcings in the Industrial Era

NASA Technical Reports Server (NTRS)

Hansen, James E.; Sato, Makiko; Lacis, Andrew; Ruedy, Reto; Tegen, Ina; Matthews, Elaine

1998-01-01

The forcings that drive long-term climate change are not known with an accuracy sufficient to define future climate change. Anthropogenic greenhouse gases (GHGs), which are well measured, cause a strong positive (warming) forcing. But other, poorly measured, anthropogenic forcings, especially changes of atmospheric aerosols, clouds, and land-use patterns, cause a negative forcing that tends to offset greenhouse warming. One consequence of this partial balance is-that the natural forcing due to solar irradiance changes may play a larger role in long-term climate change than inferred from comparison with GHGs alone. Current trends in GHG climate forcings are smaller than in popular "business as usual" or 1% per year CO2 growth scenarios. The summary implication is a paradigm change for long-term climate projections: uncertainties in climate forcings have supplanted global climate sensitivity as the predominant issue.

Climate forcings in the Industrial era

PubMed Central

Hansen, James E.; Sato, Makiko; Lacis, Andrew; Ruedy, Reto; Tegen, Ina; Matthews, Elaine

1998-01-01

The forcings that drive long-term climate change are not known with an accuracy sufficient to define future climate change. Anthropogenic greenhouse gases (GHGs), which are well measured, cause a strong positive (warming) forcing. But other, poorly measured, anthropogenic forcings, especially changes of atmospheric aerosols, clouds, and land-use patterns, cause a negative forcing that tends to offset greenhouse warming. One consequence of this partial balance is that the natural forcing due to solar irradiance changes may play a larger role in long-term climate change than inferred from comparison with GHGs alone. Current trends in GHG climate forcings are smaller than in popular “business as usual” or 1% per year CO2 growth scenarios. The summary implication is a paradigm change for long-term climate projections: uncertainties in climate forcings have supplanted global climate sensitivity as the predominant issue. PMID:9788985

Climate Forcing in the Industrial Era

NASA Technical Reports Server (NTRS)

Hansen, James E.

1998-01-01

The forcings that drive long-term climate change are not known with an accuracy sufficient to define future climate change. Anthropogenic greenhouse gases (GHGs), which are well measured, cause a strong positive (warming) forcing. But other, poorly measured, anthropogenic forcings, especially changes of atmospheric aerosols, clouds, and land-use patterns, cause a negative forcing that tends to offset greenhouse warming. One consequence of this partial balance is that the natural forcing due to solar irradiance changes may play a larger role in long-term climate change than inferred from comparison with GHGs alone. Current trends in GHG climate forcings are smaller than in popular "business as usual" or 1% per year CO2 growth scenarios. The summary implication is a paradigm change for long-term climate projections: uncertainties in climate forcings have supplanted global climate sensitivity as the predominant issue.

Perspective: Climate Forcings in the Industrial Era

NASA Technical Reports Server (NTRS)

Hansen, James E.; Sato, Makiko; Lacis, Andrew; Ruedy, Reto; Tegen, Ina; Matthews, Elaine

1998-01-01

The forcings that drive long-term climate change are not known with an accuracy sufficient to define future climate change. Anthropogenic greenhouse gases (GHGs), which are well measured, cause a strong positive (warming) forcing. But other, poorly measured, anthropogenic forcings, especially changes of atmospheric aerosols, clouds, and land-use patterns, cause a negative forcing that tends to offset greenhouse warming. One consequence of this partial balance is that the natural forcing due to solar irradiance changes may play a larger role in long-term climate change than inferred from comparison with GHGs alone. Current trends in GHG climate forcings are smaller than in popular "business as usual" or 1% per year CO growth scenarios. The summary implication is a paradigm change for long-term climate projections: uncertainties in climate forcings have supplanted global climate sensitivity as the predominant issue.

Business Case Analysis: Identifying Concerns for the Continuum of Care for United States Air Force Cadets with the Implementation of Base Realignment and Close Initiatives at the Air force Academy Hospital

DTIC Science & Technology

2006-12-31

et al, 2003). Another reason that downsizing is a popular way in which a healthcare organization can become more efficient based on institutional ... theory . This theory states that since other hospitals have used downsizing as a means to become more efficient, so will we. This theory states that

Quantum Effects in Cation Interactions with First and Second Coordination Shell Ligands in Metalloproteins

PubMed Central

2015-01-01

Despite decades of investigations, the principal mechanisms responsible for the high affinity and specificity of proteins for key physiological cations K+, Na+, and Ca2+ remain a hotly debated topic. At the core of the debate is an apparent need (or lack thereof) for an accurate description of the electrostatic response of the charge distribution in a protein to the binding of an ion. These effects range from partial electronic polarization of the directly ligating atoms to long-range effects related to partial charge transfer and electronic delocalization effects. While accurate modeling of cation recognition by metalloproteins warrants the use of quantum-mechanics (QM) calculations, the most popular approximations used in major biomolecular simulation packages rely on the implicit modeling of electronic polarization effects. That is, high-level QM computations for ion binding to proteins are desirable, but they are often unfeasible, because of the large size of the reactive-site models and the need to sample conformational space exhaustively at finite temperature. Several solutions to this challenge have been proposed in the field, ranging from the recently developed Drude polarizable force-field for simulations of metalloproteins to approximate tight-binding density functional theory (DFTB). To delineate the usefulness of different approximations, we examined the accuracy of three recent and commonly used theoretical models and numerical algorithms, namely, CHARMM C36, the latest developed Drude polarizable force fields, and DFTB3 with the latest 3OB parameters. We performed MD simulations for 30 cation-selective proteins with high-resolution X-ray structures to create ensembles of structures for analysis with different levels of theory, e.g., additive and polarizable force fields, DFTB3, and DFT. The results from DFT computations were used to benchmark CHARMM C36, Drude, and DFTB3 performance. The explicit modeling of quantum effects unveils the key electrostatic properties of the protein sites and the importance of specific ion-protein interactions. One of the most interesting findings is that secondary coordination shells of proteins are noticeably perturbed in a cation-dependent manner, showing significant delocalization and long-range effects of charge transfer and polarization upon binding Ca2+. PMID:26574284

Current Status of Protein Force Fields for Molecular Dynamics

PubMed Central

Lopes, Pedro E.M.; Guvench, Olgun

2015-01-01

Summary The current status of classical force fields for proteins is reviewed. These include additive force fields as well as the latest developments in the Drude and AMOEBA polarizable force fields. Parametrization strategies developed specifically for the Drude force field are described and compared with the additive CHARMM36 force field. Results from molecular simulations of proteins and small peptides are summarized to illustrate the performance of the Drude and AMOEBA force fields. PMID:25330958

Who made quantum theory popular with physicists and beyond?

NASA Astrophysics Data System (ADS)

Schirrmacher, Arne

2015-09-01

My paper considers the impact of the early Solvay meetings from a perspective of popularization, i.e. looking at audiences besides science. In asking "Who made quantum theory popular?" I investigate whether this unusual congress introduced a kind of mechanism - institutional, disciplinary, popularizing or other - that had been recognized and applied also elsewhere. My interpretation of the early Solvay conferences, on the one hand, dispenses with linear stories often found with older accounts, e.g. that the Solvay meetings Nos. 1, 2 and 5 supposedly laid the foundations of quantum theory altogether. On the other hand, I attempt at dispelling the "three miracles" Peter Galison (2007) has found in the history of the first Solvay meeting. He was right to stress that the meetings were not so much spectacular turning points in the history of physics but rather "served as sites for powerful reviews of the field" and were "catalysts for intellectual and social networks". However, neither the "precise balance between two philantropic forces" in Ernest Solvay*s motivation, nor Lorentz*s brilliant guidance of the discourse, nor the "presence and prior contributions" of Einstein, I would like to be willing to qualify in any way as miracles. There were good reasons, I argue, to give Lorentz the role he filled, and to invite Einstein; also Nernst may have made it clear enough to Solvay, what role would give him the most appreciation. My thesis is that the success of the first Solvay meeting did not much rely on miracles, but was a successful unfolding of a meticulously devised model - call it the Solvay model, or probably more accurately, the Nernst model. This model can be characterized as an externally-funded, agenda-setting, high-profile and international meeting of scientists concerned with one novel scientific problem or field, where select pre-circulated papers of some participants were discussed with more invited discussants, and later its papers and discussions were published for reaching a broader scientific audience as well as informing a more general audience, and all this with the aim to have follow-up meetings as well as a grant giving institution promoting research in the chosen field. For such a model, it obviously needed a Nernst, a Solvay and an interested scientific community, or to put it more generally, an organizer driven by a scientific problem he had encountered and which he wanted to dominate, a Philantropy that can offer funds and institutional resources, and also some disciplinary space, within which a new scientific subfield can be established. I test this model with two cases, which may be called Solvay 1.5 and Solvay 16.5, relating to high-profile meetings at Göttingen in 1913 and San Francisco in 1977.

Night vision in Thales Angenieux: custom solutions for hand-held devices

NASA Astrophysics Data System (ADS)

Rollin, Joel; Teszner, Jean Louis

2005-01-01

Thales Anenieux has been manufacturing for two decades flexible light intensifier goggles that have been popular over numerous countries: thanks to the advent of uncooled microbolometer arrays, further outlooks are settled. Army Forces can have now at their command a multi-purpose and cost effective set of devices that answer most of the battlefield mission profiles. Thales Angenieux move from light intensifier goggles to low cost infared imagers and this smooth change is sketched out: our erlier experience on compact and user-friendly L.I equipment, especially in the field of the opto-mechanical design, has helped us to push forward the best compromises. Our product line policy is displayed: really, we have made a point of addressing many potential customers demands by singling out a modular approach. Further developments are now going on.

Predicting "Hot" and "Warm" Spots for Fragment Binding.

PubMed

Rathi, Prakash Chandra; Ludlow, R Frederick; Hall, Richard J; Murray, Christopher W; Mortenson, Paul N; Verdonk, Marcel L

2017-05-11

Computational fragment mapping methods aim to predict hotspots on protein surfaces where small fragments will bind. Such methods are popular for druggability assessment as well as structure-based design. However, to date researchers developing or using such tools have had no clear way of assessing the performance of these methods. Here, we introduce the first diverse, high quality validation set for computational fragment mapping. The set contains 52 diverse examples of fragment binding "hot" and "warm" spots from the Protein Data Bank (PDB). Additionally, we describe PLImap, a novel protocol for fragment mapping based on the Protein-Ligand Informatics force field (PLIff). We evaluate PLImap against the new fragment mapping test set, and compare its performance to that of simple shape-based algorithms and fragment docking using GOLD. PLImap is made publicly available from https://bitbucket.org/AstexUK/pli .

Comment on “Isolating the non-polar contributions to the intermolecular potential for water-alkane interactions” [J. Chem. Phys. 141, 064905 (2014)

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

McDaniel, Jesse G.; Yethiraj, Arun

The manuscript by Ballal et al.(Ref 1) presents an interesting study demonstrating the inability of popular force fields with standard combination rules to accurately describe water/alkane interactions. The authors find that the Lorentz-Berthelot combination rules on the SPC/E water and TraPPE alkane potentials give a cross interaction that fails to predict the (low-water content) water solubility in various alkanes. Realizing that both explicit polarization as well as the static octupole moment of methane are missing in these potentials, the authors examine the effect of these terms, but are still unable to resolve the discrepancy. They conclude with the statement thatmore » “the research community lacks a complete picture of water-alkane interactions at the molecular level.« less

Comment on “Isolating the non-polar contributions to the intermolecular potential for water-alkane interactions” [J. Chem. Phys. 141, 064905 (2014)

DOE PAGES

McDaniel, Jesse G.; Yethiraj, Arun

2016-04-06

The manuscript by Ballal et al.(Ref 1) presents an interesting study demonstrating the inability of popular force fields with standard combination rules to accurately describe water/alkane interactions. The authors find that the Lorentz-Berthelot combination rules on the SPC/E water and TraPPE alkane potentials give a cross interaction that fails to predict the (low-water content) water solubility in various alkanes. Realizing that both explicit polarization as well as the static octupole moment of methane are missing in these potentials, the authors examine the effect of these terms, but are still unable to resolve the discrepancy. They conclude with the statement thatmore » “the research community lacks a complete picture of water-alkane interactions at the molecular level.« less

Optimization of the molecular dynamics method for simulations of DNA and ion transport through biological nanopores.

PubMed

Wells, David B; Bhattacharya, Swati; Carr, Rogan; Maffeo, Christopher; Ho, Anthony; Comer, Jeffrey; Aksimentiev, Aleksei

2012-01-01

Molecular dynamics (MD) simulations have become a standard method for the rational design and interpretation of experimental studies of DNA translocation through nanopores. The MD method, however, offers a multitude of algorithms, parameters, and other protocol choices that can affect the accuracy of the resulting data as well as computational efficiency. In this chapter, we examine the most popular choices offered by the MD method, seeking an optimal set of parameters that enable the most computationally efficient and accurate simulations of DNA and ion transport through biological nanopores. In particular, we examine the influence of short-range cutoff, integration timestep and force field parameters on the temperature and concentration dependence of bulk ion conductivity, ion pairing, ion solvation energy, DNA structure, DNA-ion interactions, and the ionic current through a nanopore.

Laser Resurfacing: Full Field and Fractional.

PubMed

Pozner, Jason N; DiBernardo, Barry E

2016-07-01

Laser resurfacing is a very popular procedure worldwide. Full field and fractional lasers are used in many aesthetic practices. There have been significant advances in laser resurfacing in the past few years, which make patient treatments more efficacious and with less downtime. Erbium and carbon dioxide and ablative, nonablative, and hybrid fractional lasers are all extremely effective and popular tools that have a place in plastic surgery and dermatology offices. Copyright © 2016 Elsevier Inc. All rights reserved.

Climate Simulations of Past, Present and Future

NASA Technical Reports Server (NTRS)

Hansen, James E.

1999-01-01

The forcings that drive long-term climate change are not known with an accuracy sufficient to define future climate change. Anthropogenic greenhouse gases (GHGs), which are well measured, cause a strong positive (warming) forcing. But other, poorly measured, anthropogenic forcings, especially changes of atmospheric aerosols, clouds, and land-use patterns, cause a negative forcing that tends to offset greenhouse warming. One consequence of this partial balance is that the natural forcing due to solar irradiance changes may play a larger role in long-term climate change than inferred from comparison with GHGs alone. Current trends in GHG climate forcings are smaller than in popular "business as usual" or 1% per year CO2 growth scenarios. The summary implication is a paradigm change for long-term climate projections: uncertainties in climate forcings have supplanted global climate sensitivity as the predominant issue.

Ethical Behaviours of Student Teachers' Mentors in Forced Same-Gender and Cross-Gender Matches in a Malawian Initial Primary Teacher Education Programme: Implications for Mentor Selection and Development

ERIC Educational Resources Information Center

Mwanza, Alnord L. D.; Moyo, George; Maphosa, Cosmas

2017-01-01

The popularity of assigned or forced same-gender and cross-gender matches between school mentors and student teachers has heightened concerns regarding the ethical and/or unethical behaviours of mentors. In this article the authors present the findings of a cross-sectional survey study on the prevalence of ethical and/or unethical behaviours of…

Sizing Analysis for Aircraft Utilizing Hybrid-Electric Propulsion Systems

DTIC Science & Technology

2011-03-18

of the Air Force, Robert Gates, reports that since 5 the beginning of the war “the Air Force has significantly expanded its ISR capability” and...aircraft. A popular source for aircraft designers has been Daniel P. Raymer’s book Aircraft Design: A Conceptual Approach [17]. Raymer has presented a...more thought was needed to estimate takeoff weight. Using the fuel weight that burns during mission segments, Raymer defined fuel weight fractions

Fast algorithms for evaluating the stress field of dislocation lines in anisotropic elastic media

NASA Astrophysics Data System (ADS)

Chen, C.; Aubry, S.; Oppelstrup, T.; Arsenlis, A.; Darve, E.

2018-06-01

In dislocation dynamics (DD) simulations, the most computationally intensive step is the evaluation of the elastic interaction forces among dislocation ensembles. Because the pair-wise interaction between dislocations is long-range, this force calculation step can be significantly accelerated by the fast multipole method (FMM). We implemented and compared four different methods in isotropic and anisotropic elastic media: one based on the Taylor series expansion (Taylor FMM), one based on the spherical harmonics expansion (Spherical FMM), one kernel-independent method based on the Chebyshev interpolation (Chebyshev FMM), and a new kernel-independent method that we call the Lagrange FMM. The Taylor FMM is an existing method, used in ParaDiS, one of the most popular DD simulation softwares. The Spherical FMM employs a more compact multipole representation than the Taylor FMM does and is thus more efficient. However, both the Taylor FMM and the Spherical FMM are difficult to derive in anisotropic elastic media because the interaction force is complex and has no closed analytical formula. The Chebyshev FMM requires only being able to evaluate the interaction between dislocations and thus can be applied easily in anisotropic elastic media. But it has a relatively large memory footprint, which limits its usage. The Lagrange FMM was designed to be a memory-efficient black-box method. Various numerical experiments are presented to demonstrate the convergence and the scalability of the four methods.

Design and simulation of flight control system for man-portable micro reconnaissance quadcopter

NASA Astrophysics Data System (ADS)

Yin, Xinfan; Zhang, Daibing; Fang, Qiang; Shen, Lincheng

2017-10-01

The quadcopter has been widely used in the field of aerial photography and environmental detection, because of its advantages of VTOL, simple structure, and easy-control. In the field of urban anti-terrorism or special operations, micro reconnaissance quadcpter has its unique advantages such as all-weather taking off and landing, small noise and so on, and it is very popular with special forces and riot police. This paper aims at the flight control problem of the micro quadcopter, for the purposes of attitude stabilization control and trajectory tracking control of the micro quadcopter, first, the modeling of the micro quadcopter is presented. And using the MATLAB/SIMULINK toolbox to build the flight controller of the micro quadcopter, and then simulation analysis and real flight test are given. The results of the experiment show that the designed PID controller can correct the flight attitude shift effectively and track the planned tracks well, and can achieve the goal of stable and reliable flight of the quadcopter. It can be a useful reference for the flight control system design of future special operations micro UAV.

Levitation forces of a bulk YBCO superconductor in gradient varying magnetic fields

NASA Astrophysics Data System (ADS)

Jiang, J.; Gong, Y. M.; Wang, G.; Zhou, D. J.; Zhao, L. F.; Zhang, Y.; Zhao, Y.

2015-09-01

The levitation forces of a bulk YBCO superconductor in gradient varying high and low magnetic fields generated from a superconducting magnet were investigated. The magnetic field intensity of the superconducting magnet was measured when the exciting current was 90 A. The magnetic field gradient and magnetic force field were both calculated. The YBCO bulk was cooled by liquid nitrogen in field-cooling (FC) and zero-field-cooling (ZFC) condition. The results showed that the levitation forces increased with increasing the magnetic field intensity. Moreover, the levitation forces were more dependent on magnetic field gradient and magnetic force field than magnetic field intensity.

raaSAFT: A framework enabling coarse-grained molecular dynamics simulations based on the SAFT- γ Mie force field

NASA Astrophysics Data System (ADS)

Ervik, Åsmund; Serratos, Guadalupe Jiménez; Müller, Erich A.

2017-03-01

We describe here raaSAFT, a Python code that enables the setup and running of coarse-grained molecular dynamics simulations in a systematic and efficient manner. The code is built on top of the popular HOOMD-blue code, and as such harnesses the computational power of GPUs. The methodology makes use of the SAFT- γ Mie force field, so the resulting coarse grained pair potentials are both closely linked to and consistent with the macroscopic thermodynamic properties of the simulated fluid. In raaSAFT both homonuclear and heteronuclear models are implemented for a wide range of compounds spanning from linear alkanes, to more complicated fluids such as water and alcohols, all the way up to nonionic surfactants and models of asphaltenes and resins. Adding new compounds as well as new features is made straightforward by the modularity of the code. To demonstrate the ease-of-use of raaSAFT, we give a detailed walkthrough of how to simulate liquid-liquid equilibrium of a hydrocarbon with water. We describe in detail how both homonuclear and heteronuclear compounds are implemented. To demonstrate the performance and versatility of raaSAFT, we simulate a large polymer-solvent mixture with 300 polystyrene molecules dissolved in 42 700 molecules of heptane, reproducing the experimentally observed temperature-dependent solubility of polystyrene. For this case we obtain a speedup of more than three orders of magnitude as compared to atomistically-detailed simulations.

Electrostatics of cysteine residues in proteins: Parameterization and validation of a simple model

PubMed Central

Salsbury, Freddie R.; Poole, Leslie B.; Fetrow, Jacquelyn S.

2013-01-01

One of the most popular and simple models for the calculation of pKas from a protein structure is the semi-macroscopic electrostatic model MEAD. This model requires empirical parameters for each residue to calculate pKas. Analysis of current, widely used empirical parameters for cysteine residues showed that they did not reproduce expected cysteine pKas; thus, we set out to identify parameters consistent with the CHARMM27 force field that capture both the behavior of typical cysteines in proteins and the behavior of cysteines which have perturbed pKas. The new parameters were validated in three ways: (1) calculation across a large set of typical cysteines in proteins (where the calculations are expected to reproduce expected ensemble behavior); (2) calculation across a set of perturbed cysteines in proteins (where the calculations are expected to reproduce the shifted ensemble behavior); and (3) comparison to experimentally determined pKa values (where the calculation should reproduce the pKa within experimental error). Both the general behavior of cysteines in proteins and the perturbed pKa in some proteins can be predicted reasonably well using the newly determined empirical parameters within the MEAD model for protein electrostatics. This study provides the first general analysis of the electrostatics of cysteines in proteins, with specific attention paid to capturing both the behavior of typical cysteines in a protein and the behavior of cysteines whose pKa should be shifted, and validation of force field parameters for cysteine residues. PMID:22777874

First-Principles Molecular Dynamics Simulations of NaCl in Water: Performance of Advanced Exchange-Correlation Approximations in Density Functional Theory

NASA Astrophysics Data System (ADS)

Yao, Yi; Kanai, Yosuke

Our ability to correctly model the association of oppositely charged ions in water is fundamental in physical chemistry and essential to various technological and biological applications of molecular dynamics (MD) simulations. MD simulations using classical force fields often show strong clustering of NaCl in the aqueous ionic solutions as a consequence of a deep contact pair minimum in the potential of mean force (PMF) curve. First-Principles Molecular Dynamics (FPMD) based on Density functional theory (DFT) with the popular PBE exchange-correlation approximation, on the other hand, show a different result with a shallow contact pair minimum in the PMF. We employed two of most promising exchange-correlation approximations, ωB97xv by Mardiorossian and Head-Gordon and SCAN by Sun, Ruzsinszky and Perdew, to examine the PMF using FPMD simulations. ωB97xv is highly empirically and optimized in the space of range-separated hybrid functional with a dispersion correction while SCAN is the most recent meta-GGA functional that is constructed by satisfying various known conditions in well-defined physical limits. We will discuss our findings for PMF, charge transfer, water dipoles, etc.

Using the Wii Balance Board in Elevator Physics

NASA Astrophysics Data System (ADS)

Mullenax, Donna

2013-04-01

The Wii Balance Board is a popular accessory to the wireless video system the Wii. In the past few years, the Wii Remote™ and Wii Balance Board accessories to the Wii have made their way into physics labs as sensors to measure force and acceleration. In most introductory physics courses, the forces experienced while on an elevator are discussed and calculated. The Wii Balance Board is a very good tool for having students measure the forces experienced on an elevator and calculating the acceleration of the elevator when it starts to move and then while it is coming to a stop.

Optimal integral force feedback for active vibration control

NASA Astrophysics Data System (ADS)

Teo, Yik R.; Fleming, Andrew J.

2015-11-01

This paper proposes an improvement to Integral Force Feedback (IFF), which is a popular method for active vibration control of structures and mechanical systems. Benefits of IFF include robustness, guaranteed stability and simplicity. However, the maximum damping performance is dependent on the stiffness of the system; hence, some systems cannot be adequately controlled. In this paper, an improvement to the classical force feedback control scheme is proposed. The improved method achieves arbitrary damping for any mechanical system by introducing a feed-through term. The proposed improvement is experimentally demonstrated by actively damping an objective lens assembly for a high-speed confocal microscope.

Cognitive science in popular film: the Cognitive Science Movie Index.

PubMed

Motz, Benjamin

2013-10-01

HAL 9000. Morpheus. Skynet. These household names demonstrate the strong cultural impact of films depicting themes in cognitive science and the potential power of popular cinema for outreach and education. Considering their wide influence, there is value to aggregating these movies and reflecting on their renderings of our field. The Cognitive Science Movie Index (CSMI) serves these purposes, leveraging popular film for the advancement of the discipline. Copyright © 2013 Elsevier Ltd. All rights reserved.

Fit for Purpose No More?

ERIC Educational Resources Information Center

Gronn, Peter

2016-01-01

Recently, distributed leadership (DL) has become a popular approach to leadership across the social sciences, including education. This article documents reasons for the emergence of a distributed perspective and summarizes some of the background against which DL's popularity emerged, in a field of study with a traditional adherence to leadership…

Dynamics of movie competition and popularity spreading in recommender systems.

PubMed

Yeung, C H; Cimini, G; Jin, C-H

2011-01-01

We introduce a simple model to study movie competition in recommender systems. Movies of heterogeneous quality compete against each other through viewers' reviews and generate interesting dynamics at the box office. By assuming mean-field interactions between the competing movies, we show that the runaway effect of popularity spreading is triggered by defeating the average review score, leading to box-office hits: Popularity rises and peaks before fade-out. The average review score thus characterizes the critical movie quality necessary for transition from box-office bombs to blockbusters. The major factors affecting the critical review score are examined. By iterating the mean-field dynamical equations, we obtain qualitative agreements with simulations and real systems in the dynamical box-office forms, revealing the significant role of competition in understanding box-office dynamics.

Dynamics of movie competition and popularity spreading in recommender systems

NASA Astrophysics Data System (ADS)

Yeung, C. H.; Cimini, G.; Jin, C.-H.

2011-01-01

We introduce a simple model to study movie competition in recommender systems. Movies of heterogeneous quality compete against each other through viewers’ reviews and generate interesting dynamics at the box office. By assuming mean-field interactions between the competing movies, we show that the runaway effect of popularity spreading is triggered by defeating the average review score, leading to box-office hits: Popularity rises and peaks before fade-out. The average review score thus characterizes the critical movie quality necessary for transition from box-office bombs to blockbusters. The major factors affecting the critical review score are examined. By iterating the mean-field dynamical equations, we obtain qualitative agreements with simulations and real systems in the dynamical box-office forms, revealing the significant role of competition in understanding box-office dynamics.

ON ESTIMATING FORCE-FREENESS BASED ON OBSERVED MAGNETOGRAMS

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

Zhang, X. M.; Zhang, M.; Su, J. T., E-mail: xmzhang@nao.cas.cn

It is a common practice in the solar physics community to test whether or not measured photospheric or chromospheric vector magnetograms are force-free, using the Maxwell stress as a measure. Some previous studies have suggested that magnetic fields of active regions in the solar chromosphere are close to being force-free whereas there is no consistency among previous studies on whether magnetic fields of active regions in the solar photosphere are force-free or not. Here we use three kinds of representative magnetic fields (analytical force-free solutions, modeled solar-like force-free fields, and observed non-force-free fields) to discuss how measurement issues such asmore » limited field of view (FOV), instrument sensitivity, and measurement error could affect the estimation of force-freeness based on observed magnetograms. Unlike previous studies that focus on discussing the effect of limited FOV or instrument sensitivity, our calculation shows that just measurement error alone can significantly influence the results of estimates of force-freeness, due to the fact that measurement errors in horizontal magnetic fields are usually ten times larger than those in vertical fields. This property of measurement errors, interacting with the particular form of a formula for estimating force-freeness, would result in wrong judgments of the force-freeness: a truly force-free field may be mistakenly estimated as being non-force-free and a truly non-force-free field may be estimated as being force-free. Our analysis calls for caution when interpreting estimates of force-freeness based on measured magnetograms, and also suggests that the true photospheric magnetic field may be further away from being force-free than it currently appears to be.« less

Experiences of Serveis de Cultura Popular in the Field of Co-Production and Exchange.

ERIC Educational Resources Information Center

Tuni, Lluis

1992-01-01

Describes efforts of Serveis de Cultura Popular, a nonprofit foundation in Barcelona (Spain), in the coproduction of educational videos. Highlights include contests that awarded prizes for completed videos, video scripts, or ideas for videos; coproduction with educational television; coproduction of an interactive videodisc; and international…

Popularity in Wonderland.

ERIC Educational Resources Information Center

Nist, J.S.

Specialists in the field of children's literature, who publish research and decide on awards for individual books, should give serious study to what children themselves choose to read. Among the children's books that were not originally awarded top honors by critics but that have proved extremely popular with children are the Oz books by L. Frank…

Scientific Discovery through Citizen Science via Popular Amateur Astrophotography

NASA Astrophysics Data System (ADS)

Nemiroff, Robert J.; Bonnell, Jerry T.; Allen, Alice

2015-01-01

Can popular astrophotography stimulate real astronomical discovery? Perhaps surprisingly, in some cases, the answer is yes. Several examples are given using the Astronomy Picture of the Day (APOD) site as an example venue. One reason is angular -- popular wide and deep images sometimes complement professional images which typically span a more narrow field. Another reason is temporal -- an amateur is at the right place and time to take a unique and illuminating image. Additionally, popular venues can be informational -- alerting professionals to cutting-edge amateur astrophotography about which they might not have known previously. Methods of further encouraging this unusual brand of citizen science are considered.

Canadian Forces Addictions Awareness and Prevention Strategy

DTIC Science & Technology

2011-04-01

risk user and introduce cognitive dissonance by suggesting that the truth is different from what may be popularly thought in that individual’s smaller... satisfaction with training, and  Measuring acquisition of skill/knowledge (learning) Are CF personnel in supervisory positions better equipped

Forces in wingwalls from thermal expansion of skewed semi-integral bridges.

DOT National Transportation Integrated Search

2010-11-01

Jointless bridges, such as semi-integral and integral bridges, have become more popular in recent years because of their simplicity in the construction and the elimination of high costs related to joint maintenance. Prior research has shown that skew...

To empower or not to empower your sales force? An empirical examination of the influence of leadership empowerment behavior on customer satisfaction and performance.

PubMed

Ahearne, Michael; Mathieu, John; Rapp, Adam

2005-09-01

This research focuses on the impact of leadership empowerment behavior (LEB) on customer service satisfaction and sales performance, as mediated by salespeople's self-efficacy and adaptability. Moreover, the authors propose an interactive relationship whereby LEB will be differentially effective as a function of employees' empowerment readiness. The authors' hypotheses are tested using survey data from a sample of 231 salespeople in the pharmaceutical field, along with external ratings of satisfaction from 864 customers and archival sales performance information. Results indicated that contrary to popular belief, employees with low levels of product/industry knowledge and low experience benefit the most from leadership behaviors that are empowering, whereas high-knowledge and experienced employees reap no clear benefit. The authors conclude with directions for future research and application. Copyright 2005 APA, all rights reserved.

Crystal structure of minoxidil at low temperature and polymorph prediction.

PubMed

Martín-Islán, Africa P; Martín-Ramos, Daniel; Sainz-Díaz, C Ignacio

2008-02-01

An experimental and theoretical investigation on crystal forms of the popular and ubiquitous pharmaceutical Minoxidil is presented here. A new crystallization method is presented for Minoxidil (6-(1-piperidinyl)-2,4-pyrimidinediamide 3-oxide) in ethanol-poly(ethylene glycol), yielding crystals with good quality. The crystal structure is determined at low temperature, with a final R value of 0.035, corresponding to space group P2(1) (monoclinic) with cell dimensions a = 9.357(1) A, b = 8.231(1) A, c = 12.931(2) A, and beta = 90.353(4) degrees . Theoretical calculations of the molecular structure of Minoxidil are set forward using empirical force fields and quantum-mechanical methods. A theoretical prediction for Minoxidil crystal structure shows many possible polymorphs. The predicted crystal structures are compared with X-ray experimental data obtained in our laboratory, and the experimental crystal form is found to be one of the lowest energy polymorphs.

Adaptively restrained molecular dynamics in LAMMPS

NASA Astrophysics Data System (ADS)

Kant Singh, Krishna; Redon, Stephane

2017-07-01

Adaptively restrained molecular dynamics (ARMD) is a recently introduced particles simulation method that switches positional degrees of freedom on and off during simulation in order to speed up calculations. In the NVE ensemble, ARMD allows users to trade between precision and speed while, in the NVT ensemble, it makes it possible to compute statistical averages faster. Despite the conceptual simplicity of the approach, however, integrating it in existing molecular dynamics packages is non-trivial, in particular since implemented potentials should a priori be rewritten to take advantage of frozen particles and achieve a speed-up. In this paper, we present novel algorithms for integrating ARMD in LAMMPS, a popular multi-purpose molecular simulation package. In particular, we demonstrate how to enable ARMD in LAMMPS without having to re-implement all available force fields. The proposed algorithms are assessed on four different benchmarks, and show how they allow us to speed up simulations up to one order of magnitude.

Design of the MISMIP+, ISOMIP+, and MISOMIP ice-sheet, ocean, and coupled ice sheet-ocean intercomparison projects

NASA Astrophysics Data System (ADS)

Asay-Davis, Xylar; Cornford, Stephen; Martin, Daniel; Gudmundsson, Hilmar; Holland, David; Holland, Denise

2015-04-01

The MISMIP and MISMIP3D marine ice sheet model intercomparison exercises have become popular benchmarks, and several modeling groups have used them to show how their models compare to both analytical results and other models. Similarly, the ISOMIP (Ice Shelf-Ocean Model Intercomparison Project) experiments have acted as a proving ground for ocean models with sub-ice-shelf cavities.As coupled ice sheet-ocean models become available, an updated set of benchmark experiments is needed. To this end, we propose sequel experiments, MISMIP+ and ISOMIP+, with an end goal of coupling the two in a third intercomparison exercise, MISOMIP (the Marine Ice Sheet-Ocean Model Intercomparison Project). Like MISMIP3D, the MISMIP+ experiments take place in an idealized, three-dimensional setting and compare full 3D (Stokes) and reduced, hydrostatic models. Unlike the earlier exercises, the primary focus will be the response of models to sub-shelf melting. The chosen configuration features an ice shelf that experiences substantial lateral shear and buttresses the upstream ice, and so is well suited to melting experiments. Differences between the steady states of each model are minor compared to the response to melt-rate perturbations, reflecting typical real-world applications where parameters are chosen so that the initial states of all models tend to match observations. The three ISOMIP+ experiments have been designed to to make use of the same bedrock topography as MISMIP+ and using ice-shelf geometries from MISMIP+ results produced by the BISICLES ice-sheet model. The first two experiments use static ice-shelf geometries to simulate the evolution of ocean dynamics and resulting melt rates to a quasi-steady state when far-field forcing changes in either from cold to warm or from warm to cold states. The third experiment prescribes 200 years of dynamic ice-shelf geometry (with both retreating and advancing ice) based on a BISICLES simulation along with similar flips between warm and cold states in the far-field ocean forcing. The MISOMIP experiment combines the MISMIP+ experiments with the third ISOMIP+ experiment. Changes in far-field ocean forcing lead to a rapid (over ~1-2 years) increase in sub-ice-shelf melting, which is allowed to drive ice-shelf retreat for ~100 years. Then, the far-field forcing is switched to a cold state, leading to a rapid decrease in melting and a subsequent advance over ~100 years. To illustrate, we present results from BISICLES and POP2x experiments for each of the three intercomparison exercises.

Recent Developments and Applications of the CHARMM force fields

PubMed Central

Zhu, Xiao; Lopes, Pedro E.M.; MacKerell, Alexander D.

2011-01-01

Empirical force fields commonly used to describe the condensed phase properties of complex systems such as biological macromolecules are continuously being updated. Improvements in quantum mechanical (QM) methods used to generate target data, availability of new experimental target data, incorporation of new classes of compounds and new theoretical developments (eg. polarizable methods) make force-field development a dynamic domain of research. Accordingly, a number of improvements and extensions of the CHARMM force fields have occurred over the years. The objective of the present review is to provide an up-to-date overview of the CHARMM force fields. A limited presentation on the historical aspects of force fields will be given, including underlying methodologies and principles, along with a brief description of the strategies used for parameter development. This is followed by information on the CHARMM additive and polarizable force fields, including examples of recent applications of those force fields. PMID:23066428

Next generation crack sealing planning tool for pavement preservation : final report.

DOT National Transportation Integrated Search

2016-03-01

As one of the most popular preventive maintenance methods, crack sealing and filling (CS/CF) has been widely : used by state highway agencies. Due to stringent highway budgets and the lack of work forces in state highway : agencies, it is urgent that...

Psycho-Pedagogy and Personalised Learning

ERIC Educational Resources Information Center

Burton, Diana

2007-01-01

Over the past decade international discussions of pedagogy have increasingly clustered around a few ubiquitous and popular ideas drawn ostensibly from psychological research. The internet has been a powerful force in disseminating and globalising pedagogically relevant research into such matters as metacognition, multiple forms of intelligence,…

A Sane Island Surrounded

ERIC Educational Resources Information Center

Roberts, Jack

2008-01-01

A combination of commercialism and professionalism has become a powerful force undermining the wholesome nature of amateur athletic programs in local secondary schools of America. The growth in popularity of professional sports in America parallels the introduction of television. The pervasive influence of television on American life has driven…

Dammed or Damned?

ERIC Educational Resources Information Center

Hirsch, Philip

1988-01-01

Summarizes issues raised at a workshop on "People and Dams" organized by the Society for Participatory Research in Asia. Objectives were to (1) understand problems created by dams for people, (2) consider forces affecting displaced populations and rehabilitation efforts, and (3) gain a perspective on popular education efforts among…

Internationalisation as a Challenge for Higher Education in Europe.

ERIC Educational Resources Information Center

Teichler, Ulrich

1999-01-01

Discussion of internationalization in higher education in Europe finds that although the major forces are still predominantly national, the internationalization process impacts individual institutions through growing pressures for diversity, increasing popularity of managerialism, and compliance with policies of the European Commission, which seem…

The effect of force feedback delay on stiffness perception and grip force modulation during tool-mediated interaction with elastic force fields

PubMed Central

Karniel, Amir; Nisky, Ilana

2015-01-01

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. PMID:25717155

The effect of force feedback delay on stiffness perception and grip force modulation during tool-mediated interaction with elastic force fields.

PubMed

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.

Overviews in Education Research: A Systematic Review and Analysis

ERIC Educational Resources Information Center

Polanin, Joshua R.; Maynard, Brandy R.; Dell, Nathaniel A.

2017-01-01

Overviews, or syntheses of research syntheses, have become a popular approach to synthesizing the rapidly expanding body of research and systematic reviews. Despite their popularity, few guidelines exist and the state of the field in education is unclear. The purpose of this study is to describe the prevalence and current state of overviews of…

An Experiment in Research-Cooperation. Field Research on "Adat" Popular Law in Bali and Lombok

ERIC Educational Resources Information Center

Koesnoe, M.; van den Steenhoven, G.

1975-01-01

Dutch universities have assisted universities in the third world and have helped to further the development of these countries. This report concerns a Catholic University, Nijmegen project relating to "Adat" or popular law in Indonesia. The aims were to build up the national law of Indonesia. (Author/PG)

Animal Magnetism: Metaphoric Cues Alter Perceptions of Romantic Partners and Relationships.

PubMed

Christy, Andrew G; Hirsch, Kelly A; Schlegel, Rebecca J

2016-01-01

The psychological state of love is difficult to define, and we often rely on metaphors to communicate about this state and its constituent experiences. Commonly, these metaphors liken love to a physical force-it sweeps us off our feet, causes sparks to fly, and ignites flames of passion. Even the use of "attraction" to refer to romantic interest, commonplace in both popular and scholarly discourse, implies a force propelling two objects together. The present research examined the effects of exposing participants to a physical force (magnetism) on subsequent judgments of romantic outcomes. Across two studies, participants exposed to magnets reported greater levels of satisfaction, attraction, intimacy, and commitment.

The effect of static magnetic fields and tat peptides on cellular and nuclear uptake of magnetic nanoparticles.

PubMed

Smith, Carol-Anne M; de la Fuente, Jesus; Pelaz, Beatriz; Furlani, Edward P; Mullin, Margaret; Berry, Catherine C

2010-05-01

Magnetic nanoparticles are widely used in bioapplications such as imaging (MRI), targeted delivery (drugs/genes) and cell transfection (magnetofection). Historically, the impermeable nature of both the plasma and nuclear membranes hinder potential. Researchers combat this by developing techniques to enhance cellular and nuclear uptake. Two current popular methods are using external magnetic fields to remotely control particle direction or functionalising the nanoparticles with a cell penetrating peptide (e.g. tat); both of which facilitate cell entry. This paper compares the success of both methods in terms of nanoparticle uptake, analysing the type of magnetic forces the particles experience, and determines gross cell response in terms of morphology and structure and changes at the gene level via microarray analysis. Results indicated that both methods enhanced uptake via a caveolin dependent manner, with tat peptide being the more efficient and achieving nuclear uptake. On comparison to control cells, many groups of gene changes were observed in response to the particles. Importantly, the magnetic field also caused many change in gene expression, regardless of the nanoparticles, and appeared to cause F-actin alignment in the cells. Results suggest that static fields should be modelled and analysed prior to application in culture as cells clearly respond appropriately. Furthermore, the use of cell penetrating peptides may prove more beneficial in terms of enhancing uptake and maintaining cell homeostasis than a magnetic field. Copyright (c) 2010 Elsevier Ltd. All rights reserved.

Timber Management Field Book

Treesearch

USDA Forest Service, Northeastern Area, State and Private Forestry

2005-01-01

The Timber Management Field Book has been in use since the late 1960's and is a popular field tool for foresters to accomplish field work. It is used to access information on timber volumes, site indexes, surveying and cruising data, reforestation, scaling, and other silvicultural information while in the field. The new field book revises and supersedes NA-MR-7...

Reparameterization of RNA chi Torsion Parameters for the AMBER Force Field and Comparison to NMR Spectra for Cytidine and Uridine.

PubMed

Yildirim, Ilyas; Stern, Harry A; Kennedy, Scott D; Tubbs, Jason D; Turner, Douglas H

2010-05-11

A reparameterization of the torsional parameters for the glycosidic dihedral angle, chi, for the AMBER99 force field in RNA nucleosides is used to provide a modified force field, AMBER99chi. Molecular dynamics simulations of cytidine, uridine, adenosine, and guanosine in aqueous solution using the AMBER99 and AMBER99chi force fields are compared with NMR results. For each nucleoside and force field, 10 individual molecular dynamics simulations of 30 ns each were run. For cytidine with AMBER99chi force field, each molecular dynamics simulation time was extended to 120 ns for convergence purposes. Nuclear magnetic resonance (NMR) spectroscopy, including one-dimensional (1D) (1)H, steady-state 1D (1)H nuclear Overhauser effect (NOE), and transient 1D (1)H NOE, was used to determine the sugar puckering and preferred base orientation with respect to the ribose of cytidine and uridine. The AMBER99 force field overestimates the population of syn conformations of the base orientation and of C2'-endo sugar puckering of the pyrimidines, while the AMBER99chi force field's predictions are more consistent with NMR results. Moreover, the AMBER99 force field prefers high anti conformations with glycosidic dihedral angles around 310 degrees for the base orientation of purines. The AMBER99chi force field prefers anti conformations around 185 degrees , which is more consistent with the quantum mechanical calculations and known 3D structures of folded ribonucleic acids (RNAs). Evidently, the AMBER99chi force field predicts the structural characteristics of ribonucleosides better than the AMBER99 force field and should improve structural and thermodynamic predictions of RNA structures.

Donkeys and Superteachers: Structural Adjustment and Popular Education in Latin America

NASA Astrophysics Data System (ADS)

Fischman, Gustavo

1998-03-01

In the past two decades Latin American governments have carried out dramatic social and economic transformations. The application of different programs of structural adjustment and decentralization has promoted deep changes, not only in the economic and social arenas, but also within the educational systems. The dominant tendency is to look for all the answers to educational problems in the realm of the "free market". However, contrary to what this situation may suggest, practitioners of "popular education" in the region have not lost all their vitality. This paper explores the challenges and possibilities of popular education by examining the educational field after the application of structural adjustment programs, presenting a critique of Gramsci's model of the organic intellectual as understood by many within popular education, and offering the specific example of a popular education workshop in Argentina.

Adolescent Sex and Mass Media: A Developmental Approach.

ERIC Educational Resources Information Center

Chapin, John R.

2000-01-01

Media critics point to adolescents' exposure to "sexy" television and popular music. Developmental transitions lead to increased information seeking, and developmental tasks force adolescents to find information sources other than their parents, implying a link between sexy media and adolescent development. Media research informed by knowledge of…

Unwrapping Rap: A Literacy of Lived Experience.

ERIC Educational Resources Information Center

Brown, Stephen G.

The adversarial forces of governmental censorship, freedom of expression, and capitalistic appropriation are engaged in an acrimonious debate over "Gangsta' Rap" that is being played out in the public spaces of popular culture. However, as a literacy of lived experience, Gangsta' Rap warrants critical investigation. Many postmodern…

Pictures as Prose-Learning Devices.

ERIC Educational Resources Information Center

Levin, Joel R.

Most popular strategies, including illustrations, for improving prose processing consist of procedures that force attention either to the text's macrostructure or to the organization and interconnections of its propositions. These strategies are assumed to enhance students' comprehension of the text as encoded, as well as to afford students an…

Untangling Performance from Success

NASA Astrophysics Data System (ADS)

Yucesoy, Burcu; Barabasi, Albert-Laszlo

Fame, popularity and celebrity status, frequently used tokens of success, are often loosely related to, or even divorced from professional performance. This dichotomy is partly rooted in the difficulty to distinguish performance, an individual measure that captures the actions of a performer, from success, a collective measure that captures a community's reactions to these actions. Yet, finding the relationship between the two measures is essential for all areas that aim to objectively reward excellence, from science to business. Here we quantify the relationship between performance and success by focusing on tennis, an individual sport where the two quantities can be independently measured. We show that a predictive model, relying only on a tennis player's performance in tournaments, can accurately predict an athlete's popularity, both during a player's active years and after retirement. Hence the model establishes a direct link between performance and momentary popularity. The agreement between the performance-driven and observed popularity suggests that in most areas of human achievement exceptional visibility may be rooted in detectable performance measures. This research was supported by Air Force Office of Scientific Research (AFOSR) under agreement FA9550-15-1-0077.

Validating empirical force fields for molecular-level simulation of cellulose dissolution

USDA-ARS?s Scientific Manuscript database

The calculations presented here, which include dynamics simulations using analytical force fields and first principles studies, indicate that the COMPASS force field is preferred over the Dreiding and Universal force fields for studying dissolution of large cellulose structures. The validity of thes...

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

PubMed

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

2016-03-15

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

A force field for dynamic Cu-BTC metal-organic framework.

PubMed

Zhao, Lei; Yang, Qingyuan; Ma, Qintian; Zhong, Chongli; Mi, Jianguo; Liu, Dahuan

2011-02-01

A new force field that can describe the flexibility of Cu-BTC metal-organic framework (MOF) was developed in this work. Part of the parameters were obtained using density functional theory calculations, and the others were taken from other force fields. The new force field could reproduce well the experimental crystal structure, negative thermal expansion, vibrational properties as well as adsorption behavior in Cu-BTC. In addition, the bulk modulus of Cu-BTC was predicted using the new force field. We believe the new force field is useful in understanding the structure-property relationships for MOFs, and the approach can be extended to other MOFs.

Fixed-Charge Atomistic Force Fields for Molecular Dynamics Simulations in the Condensed Phase: An Overview.

PubMed

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.

Electrostatics of cysteine residues in proteins: parameterization and validation of a simple model.

PubMed

Salsbury, Freddie R; Poole, Leslie B; Fetrow, Jacquelyn S

2012-11-01

One of the most popular and simple models for the calculation of pK(a) s from a protein structure is the semi-macroscopic electrostatic model MEAD. This model requires empirical parameters for each residue to calculate pK(a) s. Analysis of current, widely used empirical parameters for cysteine residues showed that they did not reproduce expected cysteine pK(a) s; thus, we set out to identify parameters consistent with the CHARMM27 force field that capture both the behavior of typical cysteines in proteins and the behavior of cysteines which have perturbed pK(a) s. The new parameters were validated in three ways: (1) calculation across a large set of typical cysteines in proteins (where the calculations are expected to reproduce expected ensemble behavior); (2) calculation across a set of perturbed cysteines in proteins (where the calculations are expected to reproduce the shifted ensemble behavior); and (3) comparison to experimentally determined pK(a) values (where the calculation should reproduce the pK(a) within experimental error). Both the general behavior of cysteines in proteins and the perturbed pK(a) in some proteins can be predicted reasonably well using the newly determined empirical parameters within the MEAD model for protein electrostatics. This study provides the first general analysis of the electrostatics of cysteines in proteins, with specific attention paid to capturing both the behavior of typical cysteines in a protein and the behavior of cysteines whose pK(a) should be shifted, and validation of force field parameters for cysteine residues. Copyright © 2012 Wiley Periodicals, Inc.

Echoes from the Field: An Ethnographic Investigation of Outdoor Science Field Trips

ERIC Educational Resources Information Center

Boxerman, Jonathan Zvi

2013-01-01

As popular as field trips are, one might think they have been well-studied. Nonetheless, field trips have not been heavily studied, and little research has mapped what actually transpires during field trips. Accordingly, to address this research gap, I asked two related research questions. The first question is a descriptive one: What happens on…

Northern Colorado Transportation Internship Program (NCTIP)

DOT National Transportation Integrated Search

2001-05-01

The field of transportation is rapidly becoming a popular career choice for undergraduate engineering students. Many work opportunities are available in the area of transportation including computer software analysis, field testing, and consulting. U...

Recent Advances in the Method of Forces: Integrated Force Method of Structural Analysis

NASA Technical Reports Server (NTRS)

Patnaik, Surya N.; Coroneos, Rula M.; Hopkins, Dale A.

1998-01-01

Stress that can be induced in an elastic continuum can be determined directly through the simultaneous application of the equilibrium equations and the compatibility conditions. In the literature, this direct stress formulation is referred to as the integrated force method. This method, which uses forces as the primary unknowns, complements the popular equilibrium-based stiffness method, which considers displacements as the unknowns. The integrated force method produces accurate stress, displacement, and frequency results even for modest finite element models. This version of the force method should be developed as an alternative to the stiffness method because the latter method, which has been researched for the past several decades, may have entered its developmental plateau. Stress plays a primary role in the development of aerospace and other products, and its analysis is difficult. Therefore, it is advisable to use both methods to calculate stress and eliminate errors through comparison. This paper examines the role of the integrated force method in analysis, animation and design.

Bacteria and vampirism in cinema.

PubMed

Castel, O; Bourry, A; Thévenot, S; Burucoa, C

2013-09-01

A vampire is a non-dead and non-alive chimerical creature, which, according to various folklores and popular superstitions, feeds on blood of the living to draw vital force. Vampires do not reproduce by copulation, but by bite. Vampirism is thus similar to a contagious disease contracted by intravascular inoculation with a suspected microbial origin. In several vampire films, two real bacteria were staged, better integrated than others in popular imagination: Yersinia pestis and Treponema pallidum. Bacillus vampiris was created for science-fiction. These films are attempts to better define humans through one of their greatest fears: infectious disease. Copyright © 2013 Elsevier Masson SAS. All rights reserved.

Protecting Our Turf

ERIC Educational Resources Information Center

DeNisco, Alison

2013-01-01

Gone are the days of squishy grass and pothole-laden school fields: artificial turf fields are becoming an increasingly popular option for districts nationwide for their ease of use and cost-effective maintenance. When considering installing an artificial turf field in a district, administrators must consider funding, sustainability, potential…

Video Game Packaging Design

ERIC Educational Resources Information Center

Osterer, Irv

2012-01-01

High-school students are a dominant force in the gaming industry, accounting for annual sales in the millions. Retailers devote large areas of commercial space to keep pace with this lucrative part of the entertainment business. Recognizing the popularity of this phenomenon with the younger generation, it proved an ideal vehicle to explore…

The Joint Task Force Structure as a Model for Homeland Security

DTIC Science & Technology

2013-05-20

was the primary entry point for high potency marijuana and 3,4-MethyleneDioxy-n- MethylAmphetamine, ( MDMA ) known as Ecstasy bound for New York and New...into mainland Canada. Smuggling activity increased further with the rise in popularity of high potency hydroponically grown marijuana and MDMA

Dream Catchers: "Margin Call," "Boss," and Climbing the Beanstalk

ERIC Educational Resources Information Center

Beck, Bernard

2012-01-01

Two recent popular entertainments, "Margin Call" (Barnum, Dodson, Jenckes, Moosa, Quinto & Chandor, 2011) and "Boss" (Safinia, 2011), depict powerful and successful groups of bosses confronting sudden, extreme threats. They are forced to react quickly and sacrifice important values to achieve survival of their organizations. In these emergencies,…

Can There Be Excellence in Education without Knowledge of Child Development?

ERIC Educational Resources Information Center

Kamii, Constance

Developmentalists are convinced that within each young child a process of unfolding occurs to regulate learning in ways that make worksheets and the "force-feeding" of isolated skills inappropriate. Still, worksheets are enormously popular in early education, and math education assumes that number is learned through internalization. Why…

Exploring the Role of Ideology in Interdisciplinary Science Education Policy

ERIC Educational Resources Information Center

Allen, Benjamin

2017-01-01

Despite its popularity in education studies literature, interdisciplinary science education is mostly considered outside the multitude of social forces that drive education reform. This has contributed to a mythologizing of interdisciplinary science education and lead to assumptions about the necessity of its intervention into science education…

COEO Submission to the Education Equality Task Force.

ERIC Educational Resources Information Center

Whitcombe, Mark; Gyemi-Schulze, Mary

2002-01-01

Ontario centralized education funding and stripped school boards of the ability to respond to local needs through local taxation. As a result, locally popular outdoor education programs are being cut. Those responsible for educational financing must recognize that much learning happens best through direct experience beyond the classroom and must…

Multi-Phase Combustion and Transport Processes Under the Influence of Acoustic Excitation

DTIC Science & Technology

2014-01-01

membrane and fibre - type regime. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 51 1.9 A convective shear layer diagrammed in the...Experimental and Theoretical Resonant Frequencies . . . . . . . . . . . . 73 2.2 Fuel Properties ...the presence of acoustic forcing as their usage is increasingly diversified. Although the IC engine, the most popular biofuels application, features

Neo-Liberalism and the Politics of Higher Education Policy in Indonesia

ERIC Educational Resources Information Center

Rosser, Andrew

2016-01-01

This paper examines Indonesia's experience with neo-liberal higher education reform. It argues that this agenda has encountered strong resistance from the dominant predatory political, military, and bureaucratic elements who occupy the state apparatus, their corporate clients, and popular forces, leading to continuation of the centralist and…

What is Supersymmetry?

ScienceCinema

Lincoln, Don

2018-01-16

In this video, Fermilab's Dr. Don Lincoln describes the principle of supersymmetry in an easy-to-understand way. A theory is supersymmetric if it treats forces and matter on an equal footing. While supersymmetry is an unproven idea, it is popular with particle physics researchers as a possible next step in particle physics.

Preventing Running Injuries through Barefoot Activity

ERIC Educational Resources Information Center

Hart, Priscilla M.; Smith, Darla R.

2008-01-01

Running has become a very popular lifetime physical activity even though there are numerous reports of running injuries. Although common theories have pointed to impact forces and overpronation as the main contributors to chronic running injuries, the increased use of cushioning and orthotics has done little to decrease running injuries. A new…

Costs of Public Pharmaceutical Services in Rio de Janeiro Compared to Farmácia Popular Program

PubMed Central

da Silva, Rondineli Mendes; Caetano, Rosângela

2016-01-01

ABSTRACT OBJECTIVE To analyze the costs of public pharmaceutical services compared to Farmácia Popular Program (Popular Pharmacy Program). METHODS Comparison between prices paid by Aqui Tem Farmácia Popular Program (Farmácia Popular is available here) with the full costs of medicine provision by the Municipal Health Department of Rio de Janeiro. The comparison comprised 25 medicines supplied by both the municipal pharmaceutical service and Aqui Tem Farmácia Popular Program. Calculating the cost per pharmaceutical unit of each medicine included expenditure by Municipal Health Department of Rio de Janeiro with procurement (price), logistics, and local dispensation. The reference price of medicines paid by Aqui Tem Farmácia Popular was taken from the Brazilian Ministry of Health standard in force in 2012. Comparisons included full reference price; reference price minus 10.0% copayment by users; and maximum reference paid by the Ministry of Health (minus copayment and taxes). Simulations were carried out of the differences between the costs of Municipal Health Department of Rio de Janeiro with the common medicines and those potentially incurred based on the reference price of Aqui Tem Farmácia Popular. RESULTS The Municipal Health Department of Rio de Janeiro spent R$28,526,526.57 with 25 medicines of the common list in 2012; 58.7% accounted for direct procurement costs. The estimated costs of the Health Department were generally lower than the reference prices of the Aqui Tem Farmácia Popular Program for 20 medicines, regardless of reference prices. The potential costs incurred by Health Department if expenditure of its consumption pattern were based on the reference prices of Aqui Tem Farmácia Popular would be R$124,170,777.76, considering the best scenario of payment by the Brazilian Ministry of Health (90.0% of the reference price, minus taxes). CONCLUSIONS The difference in costs between public provision by Municipal Health Department of Rio de Janeiro and Farmácia Popular Program indicates that some reference prices could be reviewed aiming at their reduction. PMID:28099664

Prediction of Mechanical Properties of Polymers With Various Force Fields

NASA Technical Reports Server (NTRS)

Odegard, Gregory M.; Clancy, Thomas C.; Gates, Thomas S.

2005-01-01

The effect of force field type on the predicted elastic properties of a polyimide is examined using a multiscale modeling technique. Molecular Dynamics simulations are used to predict the atomic structure and elastic properties of the polymer by subjecting a representative volume element of the material to bulk and shear finite deformations. The elastic properties of the polyimide are determined using three force fields: AMBER, OPLS-AA, and MM3. The predicted values of Young s modulus and shear modulus of the polyimide are compared with experimental values. The results indicate that the mechanical properties of the polyimide predicted with the OPLS-AA force field most closely matched those from experiment. The results also indicate that while the complexity of the force field does not have a significant effect on the accuracy of predicted properties, small differences in the force constants and the functional form of individual terms in the force fields determine the accuracy of the force field in predicting the elastic properties of the polyimide.

The scientific authorship of Doctor Chernoviz, from the popularization of medicine to professional training: the Dicionário de medicina popular, 1842-1890.

PubMed

Medeiros, Aline da Silva

2018-03-01

This article reflects on the scientific authorship of Pedro Luiz Napoleão Chernoviz, based on his Dicionário de medicina popular, which was published in six editions between 1842 and 1890. The first part of the text discusses Chernoviz's position within the regimes of scientific authorship which were present in the medical community in Rio de Janeiro. Next, we analyze the author's arguments justifying a text that popularized medical science while this field strove for exclusivity in the practice of medicine. Finally, we suggest new meanings around Chernoviz's scientific authorship based on how the Dicionário was used and read by an initiated public.

Force Field for Water Based on Neural Network.

PubMed

Wang, Hao; Yang, Weitao

2018-05-18

We developed a novel neural network based force field for water based on training with high level ab initio theory. The force field was built based on electrostatically embedded many-body expansion method truncated at binary interactions. Many-body expansion method is a common strategy to partition the total Hamiltonian of large systems into a hierarchy of few-body terms. Neural networks were trained to represent electrostatically embedded one-body and two-body interactions, which require as input only one and two water molecule calculations at the level of ab initio electronic structure method CCSD/aug-cc-pVDZ embedded in the molecular mechanics water environment, making it efficient as a general force field construction approach. Structural and dynamic properties of liquid water calculated with our force field show good agreement with experimental results. We constructed two sets of neural network based force fields: non-polarizable and polarizable force fields. Simulation results show that the non-polarizable force field using fixed TIP3P charges has already behaved well, since polarization effects and many-body effects are implicitly included due to the electrostatic embedding scheme. Our results demonstrate that the electrostatically embedded many-body expansion combined with neural network provides a promising and systematic way to build the next generation force fields at high accuracy and low computational costs, especially for large systems.

Health Effects of Electromagnetic Fields: A Review of Literature.

ERIC Educational Resources Information Center

White, George L.; And Others

1995-01-01

Current evidence suggests that the effects of electromagnetic fields (EMF) disturb cell homeostasis at very low intensities by influencing discrete intracellular magnetic fields. The article reviews current research about the health effects of EMF, examining historical implications, childhood studies, adult studies, and popular press reports, and…

FIELD INVESTIGATION OF BIOLOGICAL TOILET SYSTEMS AND GREY WATER TREATMENT

EPA Science Inventory

The objective of the field program was to determine the operational characteristics and overall acceptability of popular models of biological toilets and a few select grey water systems. A field observation scheme was devised to take advantage of in-use sites throughout the State...

Bioelectrical Impedance and Body Composition Assessment

ERIC Educational Resources Information Center

Martino, Mike

2006-01-01

This article discusses field tests that can be used in physical education programs. The most common field tests are anthropometric measurements, which include body mass index (BMI), girth measurements, and skinfold testing. Another field test that is gaining popularity is bioelectrical impedance analysis (BIA). Each method has particular strengths…

Different elution modes and field programming in gravitational field-flow fractionation. III. Field programming by flow-rate gradient generated by a programmable pump.

PubMed

Plocková, J; Chmelík, J

2001-05-25

Gravitational field-flow fractionation (GFFF) utilizes the Earth's gravitational field as an external force that causes the settlement of particles towards the channel accumulation wall. Hydrodynamic lift forces oppose this action by elevating particles away from the channel accumulation wall. These two counteracting forces enable modulation of the resulting force field acting on particles in GFFF. In this work, force-field programming based on modulating the magnitude of hydrodynamic lift forces was implemented via changes of flow-rate, which was accomplished by a programmable pump. Several flow-rate gradients (step gradients, linear gradients, parabolic, and combined gradients) were tested and evaluated as tools for optimization of the separation of a silica gel particle mixture. The influence of increasing amount of sample injected on the peak resolution under flow-rate gradient conditions was also investigated. This is the first time that flow-rate gradients have been implemented for programming of the resulting force field acting on particles in GFFF.

Air Force Cyber Warfare: Now and the Future

DTIC Science & Technology

2013-10-01

cyber warfare in popular culture. Most of them focus on the individual s uncanny grasp of technology the ability to exploit any system with a dizzying flurry of keystrokes or to fend off adversaries with a smartphone, a paper clip, and an ingenious plan. These socially awkward heroes and heroines fill the silver screen with visions of a new kind of warfare. Contradicting these stereotypes, Air Force cyber operations are carefully planned and controlled by disciplined, rigorously trained operators. Rather than acting alone, these professionals produce effects in support of

The Academisation of Popular Music in Higher Music Education: The Case of Norway

ERIC Educational Resources Information Center

Dyndahl, Petter; Karlsen, Sidsel; Nielsen, Siw Graabraek; Skårberg, Odd

2017-01-01

With a hundred years (1912-2012) of Norwegian master's and doctoral theses written within the field of music as a backdrop, this article reports from an extensive study of the academisation of popular music in higher music education and research in Norway. Theoretically, the study builds on the sociology of culture and education in the tradition…

Soziale Welten von Schulern und Schulerinnen. Uber Populare, Padagogische und Szientifische Ethnographien (Social World of Male and Female Students -- On Popular, Pedagogical and Scientific Ethnographies).

ERIC Educational Resources Information Center

Zinnecker, Jurgen

2000-01-01

Provides a survey on projects, authors, topics, and methods in recent ethnographic studies carried out in Germany and elsewhere. Describes embedding scientific student ethnography into a field of discourse. Concludes with a prognosis relating to the future perspectives of this segment of educational research. (CMK)

Popular Music in a 21st Century Education

ERIC Educational Resources Information Center

Rodriguez, Carlos Xavier

2012-01-01

In this paper, the author shares his thoughts regarding the future role of popular music in music education at a moment when there seems to be greater receptiveness to this idea than ever before. What is the reason for this increased receptiveness? It may be that music educators have sensed that a new playing field has evolved. There is now some…

Lattice Boltzmann simulations of multiple-droplet interaction dynamics.

PubMed

Zhou, Wenchao; Loney, Drew; Fedorov, Andrei G; Degertekin, F Levent; Rosen, David W

2014-03-01

A lattice Boltzmann (LB) formulation, which is consistent with the phase-field model for two-phase incompressible fluid, is proposed to model the interface dynamics of droplet impingement. The interparticle force is derived by comparing the macroscopic transport equations recovered from LB equations with the governing equations of the continuous phase-field model. The inconsistency between the existing LB implementations and the phase-field model in calculating the relaxation time at the phase interface is identified and an approximation is proposed to ensure the consistency with the phase-field model. It is also shown that the commonly used equilibrium velocity boundary for the binary fluid LB scheme does not conserve momentum at the wall boundary and a modified scheme is developed to ensure the momentum conservation at the boundary. In addition, a geometric formulation of the wetting boundary condition is proposed to replace the popular surface energy formulation and results show that the geometric approach enforces the prescribed contact angle better than the surface energy formulation in both static and dynamic wetting. The proposed LB formulation is applied to simulating droplet impingement dynamics in three dimensions and results are compared to those obtained with the continuous phase-field model, the LB simulations reported in the literature, and experimental data from the literature. The results show that the proposed LB simulation approach yields not only a significant speed improvement over the phase-field model in simulating droplet impingement dynamics on a submillimeter length scale, but also better accuracy than both the phase-field model and the previously reported LB techniques when compared to experimental data. Upon validation, the proposed LB modeling methodology is applied to the study of multiple-droplet impingement and interactions in three dimensions, which demonstrates its powerful capability of simulating extremely complex interface phenomena.

Force field development with GOMC, a fast new Monte Carlo molecular simulation code

NASA Astrophysics Data System (ADS)

Mick, Jason Richard

In this work GOMC (GPU Optimized Monte Carlo) a new fast, flexible, and free molecular Monte Carlo code for the simulation atomistic chemical systems is presented. The results of a large Lennard-Jonesium simulation in the Gibbs ensemble is presented. Force fields developed using the code are also presented. To fit the models a quantitative fitting process is outlined using a scoring function and heat maps. The presented n-6 force fields include force fields for noble gases and branched alkanes. These force fields are shown to be the most accurate LJ or n-6 force fields to date for these compounds, capable of reproducing pure fluid behavior and binary mixture behavior to a high degree of accuracy.

Comparison of Cellulose Iβ Simulations with Three Carbohydrate Force Fields.

PubMed

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.

Three Dimensional Distribution of Sensitive Field and Stress Field Inversion of Force Sensitive Materials under Constant Current Excitation.

PubMed

Zhao, Shuanfeng; Liu, Min; Guo, Wei; Zhang, Chuanwei

2018-02-28

Force sensitive conductive composite materials are functional materials which can be used as the sensitive material of force sensors. However, the existing sensors only use one-dimensional electrical properties of force sensitive conductive materials. Even in tactile sensors, the measurement of contact pressure is achieved by large-scale arrays and the units of a large-scale array are also based on the one-dimensional electrical properties of force sensitive materials. The main contribution of this work is to study the three-dimensional electrical properties and the inversion method of three-dimensional stress field of a force sensitive material (conductive rubber), which pushes the application of force sensitive material from one dimensional to three-dimensional. First, the mathematical model of the conductive rubber current field distribution under a constant force is established by the effective medium theory, and the current field distribution model of conductive rubber with different geometry, conductive rubber content and conductive rubber relaxation parameters is deduced. Secondly, the inversion method of the three-dimensional stress field of conductive rubber is established, which provides a theoretical basis for the design of a new tactile sensor, three-dimensional stress field and space force based on force sensitive materials.

Comparison of three empirical force fields for phonon calculations in CdSe quantum dots

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

Kelley, Anne Myers

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 formore » 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.« less

Optimized molecular dynamics force fields applied to the helix-coil transition of polypeptides.

PubMed

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.

Application of radiometric force to microactuation and energy transformation

NASA Astrophysics Data System (ADS)

Selden, Nathaniel; Gimelshein, Natalia; Gimelshein, Sergey; Ketsdever, Andrew

2012-11-01

The force that acts on a thin vane immersed in rarefied gas when a temperature gradient is imposed along or across the vane has historically been known as the Radiometric force. First observed by Fresnel in 1825, the radiometric force has regained its former popularity in recent decades due to the advent of micro-machines, where a transitional flow regime can occur at atmospheric pressures. Whether used for its force potential or simply viewed as a nuisance, this force cannot be ignored in micro-devices where thermal gradients exist. Potential applications of radiometric force now span from atomic force microscopy to astrophysics to high altitude flight. This paper describes an application of these forces to a conceptual micro-scale energy harvester, where two possible geometries of operation are described. It is shown that one configuration is significantly simpler to fabricate while the other geometry is more efficient at producing larger forces. The effect of pressure, feature separation, and feature-to-ring gap are analyzed. For consistency and the accurate treatment of the relevant flow conditions, an implementation of the SMOKE code that solves the ES BGK equation was used in all computations.

Tactical Maneuvering and Calculated Risks: Independent Child Migrants and the Complex Terrain of Flight

ERIC Educational Resources Information Center

Denov, Myriam; Bryan, Catherine

2012-01-01

Similar to refugees in general, independent child migrants are frequently constructed in academic and popular discourse as passive and powerless or as untrustworthy and potentially threatening. Such portrayals fail to capture how these youth actively navigate the complex experiences of forced migration. Drawing on interviews with independent child…

A Driving Force in NASCAR

ERIC Educational Resources Information Center

Matthews, Frank J.

2007-01-01

Minority participation and interest in sports is legendary--depending on what sport you are talking about. Blacks have long been a major factor in the popularity of basketball and football. Tiger Woods' success has contributed to an explosion of interest in golf within the Black community. Arthur Ashe brought tennis into the Black consciousness,…

On Models and Mickey Mouse

ERIC Educational Resources Information Center

Petherbridge, Deanna

2005-01-01

The re-issue of a nineteenth-century French "Drawing Course" is the occasion for an examination of issues of "models of good practice" in current art teaching. These are listed as an expanded set of student-centred pedagogical paradigms, which embrace the forceful popular imagery of electronic games and comic strips. The formalist adaptations of…

The Impacts of Heritage Tourism on Gadara, Northern Jordan

ERIC Educational Resources Information Center

Alobiedat, Ammar Abdelkarim

2014-01-01

As the tourism industry continues to grow and the desire to visit heritage sites becomes a popular pursuit, heritage has turn into a commodity in the marketplace. This dissertation analyzes the economic, sociocultural and environmental implications of tourism in Gadara, northwest Jordan. It also elaborates on the changing force of tourism and its…

The Application of Mechanics to Geometry. Popular Lectures in Mathematics.

ERIC Educational Resources Information Center

Kogan, B. Yu

Presented in this translation are three chapters. Chapter I discusses the composition of forces and several theorems of geometry are proved using the fundamental concepts and certain laws of statics. Chapter II discusses the perpetual motion postulate; several geometric theorems are proved using the postulate that perpetual motion is impossible.…

The Rap on Hip-Hop

ERIC Educational Resources Information Center

Piekarski, Bill

2004-01-01

From its humble origins some 30 years ago in New York's bombed-out, poverty-ravaged South Bronx, hip-hop has risen to become a dominant cultural force both here and abroad. Strictly defined, the term refers to the entire cultural constellation that accompanies rap music, which in 2001 surpassed country music as the most popular musical genre in…

Analysis on Influencing Factors and Countermeasures for College Students' Network Entertainment

ERIC Educational Resources Information Center

Liu, Xiaohong; Wang, Lisi; Yang, Qiong

2012-01-01

Informatization, as a trend in the world's development nowadays, has become an important force to promote economic and social reforms. Since 1990s, information technology reforms have advanced dramatically. Along with the constant development of the information industry as well as the popularization of information network, informatization has been…

Turn Your Smartphone into a Science Laboratory

ERIC Educational Resources Information Center

Vieyra, Rebecca; Vieyra, Chrystian; Jeanjacquot, Philippe; Marti, Arturo; Monteiro, Martín

2015-01-01

Mobile devices have become a popular form of education technology, but little attention has been paid to the use of their sensors for data collection and analysis. This article describes some of the benefits of using mobile devices this way and presents five challenges to help students overcome common misconceptions about force and motion. The…

The Changing Face of the College Store

ERIC Educational Resources Information Center

Halligan, Tom

2008-01-01

Increased competition from Internet merchants, coupled with the swelling popularity of electronic books and skyrocketing textbook prices, is forcing the nation's college stores to get creative, find new ways to boost revenues, and drive sales of books and other merchandise to students and faculty. To make up for lost revenue as a result of…

Psychometric Properties of Scores on a New Measure of Psychological Type.

ERIC Educational Resources Information Center

Vacha-Haase, Tammi; Thompson, Bruce

Instruments measuring Carl Jung's (1921/1971) theory of psychological types have been widely used in various counseling contexts. The most popular measure of types has been the Myers-Briggs Type Indicator (K. Briggs and I. Myers). This measure has been criticized for dichotomous scoring, forced-choice response formats, and differential gender…

Is Mixed Methods Research Used in Australian Career Development Research?

ERIC Educational Resources Information Center

Cameron, Roslyn

2010-01-01

Mixed methods research has become a substantive and growing methodological force that is growing in popularity within the human and social sciences. This article reports the findings of a study that has systematically reviewed articles from the "Australian Journal of Career Development" from 2004 to 2009. The aim of the study was to…

A Simple 2-Transistor Touch or Lick Detector Circuit

ERIC Educational Resources Information Center

Slotnick, Burton

2009-01-01

Contact or touch detectors in which a subject acts as a switch between two metal surfaces have proven more popular and arguably more useful for recording responses than capacitance switches, photocell detectors, and force detectors. Components for touch detectors circuits are inexpensive and, except for some special purpose designs, can be easily…

Re-Enchantment of School Bureaucracy: The Historical Relationship between Rationality and Romanticism

ERIC Educational Resources Information Center

Diehl, David

2017-01-01

"Disenchantment" has been a popular trope in the social sciences since Max Weber's appropriation of the term nearly a century ago. In recent years, however, scholars have come to argue that, in contrast to the standard modernization story of unabated rationalization, organizations have long been subject to countervailing forces. In this…

[Control of tuberculosis as seen "in the field": popular perceptions of the disease and access to care in Conakry, Guinea].

PubMed

Diallo, A B; Diallo, M; Jaffré, Y

2004-01-01

Tuberculosis is a public health priority especially in developing countries. A variety of control programs have been implemented. The purpose of this survey was to study the perceptions and practices of the victims of this disease "in the field". The findings of this survey carried out in a cohort of 65 patients and their families in Conakry, Guinea underline the importance of popular perceptions of the disease in care-seeking behavior. This survey also shows that health care workers share the same perceptions as the general population, which constitutes a major impediment for screening and treatment.

Empirical temperature-dependent intermolecular potentials determined by data mining from crystal data

NASA Astrophysics Data System (ADS)

Hofmann, D. W. M.; Kuleshova, L. N.

2018-05-01

Modern force fields are accurate enough to describe thermal effects in molecular crystals. Here, we have extended our earlier approach to discrete force fields for various temperatures to a force field with a continuous function. For the parametrisation of the force field, we used data mining on experimental structures with the temperature as an additional descriptor. The obtained force field can be used to minimise energy at a finite temperature and for molecular dynamics with zero-K potentials. The applicability of the method has been demonstrated for the prediction of crystal density, temperature density gradients and transition temperature.

Misrepresentation of UK homicide characteristics in popular culture.

PubMed

Brown, J; Hughes, N S; McGlen, M C; Crichton, J H M

2014-03-01

The homicide statistics of a popular UK television fictional crime series and the former Lothian & Borders police force region, Scotland were compared. This comparison was used to consider the implications for public attitudes which may influence the adoption of public health interventions to reduce homicide. 217 homicides were identified by 105 perpetrators in the television series 'Midsomer Murders' between 1997 and 2011; these were compared to 55 homicides by 53 perpetrators in the regional sample between 2006 and 2011. The numbers of serial killings (p < 0.0001), planned homicides, female perpetrators (p < 0.0001), shootings (p = 0.0456) and poisonings (p = 0.0289) were higher in the fictional sample. Lothian & Borders cases were almost all single killings, mostly unplanned, with a far greater rate of homicide by kitchen knives (p < 0.0001) and hitting/kicking (p = 0.0005) by intoxicated perpetrators. Control of access to pointed kitchen knives by members of certain groups may reduce homicide rates. If the popular perception of UK homicides is influenced by popular culture, the importance of such a public health intervention may not be apparent. Copyright © 2014 Elsevier Ltd and Faculty of Forensic and Legal Medicine. All rights reserved.

The Fashioning of Fashionable Diseases in the Eighteenth Century.

PubMed

Shuttleton, David E

This essay considers why the eighteenth century has particular significance for anyone concerned with the cultural forces necessary to render a disease fashionable. A brief overview of a pervasive cult of sensibility addresses the role of popular medical writing, imaginative literature, and spas in circulating a romanticized model of nervous disorders as signs of intellectual and moral superiority. Attention is drawn to the ambiguity in the term "fashionable" implying "popular," but also something that might be contrived; to what extent were Georgian fashionable diseases merely cultural constructs? Here the medicalization of masturbation suggests a limit-case. The discussion concludes with an individual case history as reported to the leading academic physician William Cullen.

Analysis of whole-body vibration on rheological models for tissues

NASA Astrophysics Data System (ADS)

Neamţu, A.; Simoiu, D.; Nyaguly, E.; Crastiu, I.; Bereteu, L.

2018-01-01

Whole body vibrations have become a very popular method in recent years, both in physical therapy and in sports. This popularity is due to the fact that, as a result of analyzing the groups of subjects, the effects of small amplitude vibration and low frequency vibration, it was found an increase in the force developed by the feet, a hardening of bone strength or an increase in bone density. In this paper we propose to give a possible explanation of the stress relieving in muscle and/or bone after whole body vibration treatment. To do this we consider some rheological models which after whole body vibrations and after the analysis of their response lead to various experiments.

[Medical systems which coexist in the Novena region of Chile: a general description].

PubMed

Oyarce, A M

1988-09-01

3 distinct systems of ideas about health and illness, types of persons dedicated to curing, and treatments and remedies are recognized to coexist in Chile. In the 9th region, the Mapuche traditional indigenous system operates alongside the traditional popular system which resulted from the blending of prehispanic and medieval European medical beliefs and practices and the western, official, scientific medical system. Relations between the western and the 2 traditional systems have been characterized by distrust, lack of esteem, and rejection, both because the western system belongs to the dominant social sectors and because it lacks a frame of reference for understanding medical practices different from its own. The Mapuche medical system is one of the aspects of Mapuche culture that has best withstood cultural change, perhaps because its magicoreligious basis expresses the central core of Mapuche culture. It is transmitted by oral tradition and formal teaching to young Mapuche who receive signs of their vocation. The Mapuche medical system is practiced predominantly in the 9th health region. It is a personalistic system, in which recognized causes of illness are generally attributed to 3rd parties. Illnesses are produced by 3 types of agents including malicious spirits or forces which assume different human, animal, or natural forms and persons with evil powers or those contracting with them. Illnesses may also result from the failure to satisfy a norm, duty, or divine calling. Even in cases in which a disease or injury is recognized to be due to natural causes, a magicoreligious type of cause is believed to originate the condition. A field study conducted in 1987 in a Mapuche community produced evidence within the community of 2 women working in the traditional Mapuche system and 3 in the traditional popular system. Members of the community also consulted at least 6 traditional Mapuche and 5 traditional popular medical specialists in nearby communities, as well as 2 western health centers located 10 and 27 km away.

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

PubMed Central

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

2016-01-01

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

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

PubMed

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

2016-08-02

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

Effects of force fields on the conformational and dynamic properties of amyloid β(1-40) dimer explored by replica exchange molecular dynamics simulations.

PubMed

Watts, Charles R; Gregory, Andrew; Frisbie, Cole; Lovas, Sándor

2018-03-01

The conformational space and structural ensembles of amyloid beta (Aβ) peptides and their oligomers in solution are inherently disordered and proven to be challenging to study. Optimum force field selection for molecular dynamics (MD) simulations and the biophysical relevance of results are still unknown. We compared the conformational space of the Aβ(1-40) dimers by 300 ns replica exchange MD simulations at physiological temperature (310 K) using: the AMBER-ff99sb-ILDN, AMBER-ff99sb*-ILDN, AMBER-ff99sb-NMR, and CHARMM22* force fields. Statistical comparisons of simulation results to experimental data and previously published simulations utilizing the CHARMM22* and CHARMM36 force fields were performed. All force fields yield sampled ensembles of conformations with collision cross sectional areas for the dimer that are statistically significantly larger than experimental results. All force fields, with the exception of AMBER-ff99sb-ILDN (8.8 ± 6.4%) and CHARMM36 (2.7 ± 4.2%), tend to overestimate the α-helical content compared to experimental CD (5.3 ± 5.2%). Using the AMBER-ff99sb-NMR force field resulted in the greatest degree of variance (41.3 ± 12.9%). Except for the AMBER-ff99sb-NMR force field, the others tended to under estimate the expected amount of β-sheet and over estimate the amount of turn/bend/random coil conformations. All force fields, with the exception AMBER-ff99sb-NMR, reproduce a theoretically expected β-sheet-turn-β-sheet conformational motif, however, only the CHARMM22* and CHARMM36 force fields yield results compatible with collapse of the central and C-terminal hydrophobic cores from residues 17-21 and 30-36. Although analyses of essential subspace sampling showed only minor variations between force fields, secondary structures of lowest energy conformers are different. © 2017 Wiley Periodicals, Inc.

Catch trials in force field learning influence adaptation and consolidation of human motor memory

PubMed Central

Stockinger, Christian; Focke, Anne; Stein, Thorsten

2014-01-01

Force field studies are a common tool to investigate motor adaptation and consolidation. Thereby, subjects usually adapt their reaching movements to force field perturbations induced by a robotic device. In this context, so-called catch trials, in which the disturbing forces are randomly turned off, are commonly used to detect after-effects of motor adaptation. However, catch trials also produce sudden large motor errors that might influence the motor adaptation and the consolidation process. Yet, the detailed influence of catch trials is far from clear. Thus, the aim of this study was to investigate the influence of catch trials on motor adaptation and consolidation in force field experiments. Therefore, 105 subjects adapted their reaching movements to robot-generated force fields. The test groups adapted their reaching movements to a force field A followed by learning a second interfering force field B before retest of A (ABA). The control groups were not exposed to force field B (AA). To examine the influence of diverse catch trial ratios, subjects received catch trials during force field adaptation with a probability of either 0, 10, 20, 30, or 40%, depending on the group. First, the results on motor adaptation revealed significant differences between the diverse catch trial ratio groups. With increasing amount of catch trials, the subjects' motor performance decreased and subjects' ability to accurately predict the force field—and therefore internal model formation—was impaired. Second, our results revealed that adapting with catch trials can influence the following consolidation process as indicated by a partial reduction to interference. Here, the optimal catch trial ratio was 30%. However, detection of consolidation seems to be biased by the applied measure of performance. PMID:24795598

The multiscale coarse-graining method. II. Numerical implementation for coarse-grained molecular models

PubMed Central

Noid, W. G.; Liu, Pu; Wang, Yanting; Chu, Jhih-Wei; Ayton, Gary S.; Izvekov, Sergei; Andersen, Hans C.; Voth, Gregory A.

2008-01-01

The multiscale coarse-graining (MS-CG) method [S. Izvekov and G. A. Voth, J. Phys. Chem. B 109, 2469 (2005);J. Chem. Phys. 123, 134105 (2005)] employs a variational principle to determine an interaction potential for a CG model from simulations of an atomically detailed model of the same system. The companion paper proved that, if no restrictions regarding the form of the CG interaction potential are introduced and if the equilibrium distribution of the atomistic model has been adequately sampled, then the MS-CG variational principle determines the exact many-body potential of mean force (PMF) governing the equilibrium distribution of CG sites generated by the atomistic model. In practice, though, CG force fields are not completely flexible, but only include particular types of interactions between CG sites, e.g., nonbonded forces between pairs of sites. If the CG force field depends linearly on the force field parameters, then the vector valued functions that relate the CG forces to these parameters determine a set of basis vectors that span a vector subspace of CG force fields. The companion paper introduced a distance metric for the vector space of CG force fields and proved that the MS-CG variational principle determines the CG force force field that is within that vector subspace and that is closest to the force field determined by the many-body PMF. The present paper applies the MS-CG variational principle for parametrizing molecular CG force fields and derives a linear least squares problem for the parameter set determining the optimal approximation to this many-body PMF. Linear systems of equations for these CG force field parameters are derived and analyzed in terms of equilibrium structural correlation functions. Numerical calculations for a one-site CG model of methanol and a molecular CG model of the EMIM+∕NO3− ionic liquid are provided to illustrate the method. PMID:18601325

QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input.

PubMed

Vanduyfhuys, Louis; Vandenbrande, Steven; Verstraelen, Toon; Schmid, Rochus; Waroquier, Michel; Van Speybroeck, Veronique

2015-05-15

QuickFF is a software package to derive accurate force fields for isolated and complex molecular systems in a quick and easy manner. Apart from its general applicability, the program has been designed to generate force fields for metal-organic frameworks in an automated fashion. The force field parameters for the covalent interaction are derived from ab initio data. The mathematical expression of the covalent energy is kept simple to ensure robustness and to avoid fitting deficiencies as much as possible. The user needs to produce an equilibrium structure and a Hessian matrix for one or more building units. Afterward, a force field is generated for the system using a three-step method implemented in QuickFF. The first two steps of the methodology are designed to minimize correlations among the force field parameters. In the last step, the parameters are refined by imposing the force field parameters to reproduce the ab initio Hessian matrix in Cartesian coordinate space as accurate as possible. The method is applied on a set of 1000 organic molecules to show the easiness of the software protocol. To illustrate its application to metal-organic frameworks (MOFs), QuickFF is used to determine force fields for MIL-53(Al) and MOF-5. For both materials, accurate force fields were already generated in literature but they requested a lot of manual interventions. QuickFF is a tool that can easily be used by anyone with a basic knowledge of performing ab initio calculations. As a result, accurate force fields are generated with minimal effort. © 2015 Wiley Periodicals, Inc. © 2015 Wiley Periodicals, Inc.

Toward polarizable AMOEBA thermodynamics at fixed charge efficiency using a dual force field approach: application to organic crystals.

PubMed

Nessler, Ian J; Litman, Jacob M; Schnieders, Michael J

2016-11-09

First principles prediction of the structure, thermodynamics and solubility of organic molecular crystals, which play a central role in chemical, material, pharmaceutical and engineering sciences, challenges both potential energy functions and sampling methodologies. Here we calculate absolute crystal deposition thermodynamics using a novel dual force field approach whose goal is to maintain the accuracy of advanced multipole force fields (e.g. the polarizable AMOEBA model) while performing more than 95% of the sampling in an inexpensive fixed charge (FC) force field (e.g. OPLS-AA). Absolute crystal sublimation/deposition phase transition free energies were determined using an alchemical path that grows the crystalline state from a vapor reference state based on sampling with the OPLS-AA force field, followed by dual force field thermodynamic corrections to change between FC and AMOEBA resolutions at both end states (we denote the three step path as AMOEBA/FC). Importantly, whereas the phase transition requires on the order of 200 ns of sampling per compound, only 5 ns of sampling was needed for the dual force field thermodynamic corrections to reach a mean statistical uncertainty of 0.05 kcal mol -1 . For five organic compounds, the mean unsigned error between direct use of AMOEBA and the AMOEBA/FC dual force field path was only 0.2 kcal mol -1 and not statistically significant. Compared to experimental deposition thermodynamics, the mean unsigned error for AMOEBA/FC (1.4 kcal mol -1 ) was more than a factor of two smaller than uncorrected OPLS-AA (3.2 kcal mol -1 ). Overall, the dual force field thermodynamic corrections reduced condensed phase sampling in the expensive force field by a factor of 40, and may prove useful for protein stability or binding thermodynamics in the future.

The electromagnetic force field, fluid flow field and temperature profiles in levitated metal droplets

NASA Technical Reports Server (NTRS)

El-Kaddah, N.; Szekely, J.

1982-01-01

A mathematical representation was developed for the electromagnetic force field, the flow field, the temperature field (and for transport controlled kinetics), in a levitation melted metal droplet. The technique of mutual inductances was employed for the calculation of the electromagnetic force field, while the turbulent Navier - Stokes equations and the turbulent convective transport equations were used to represent the fluid flow field, the temperature field and the concentration field. The governing differential equations, written in spherical coordinates, were solved numerically. The computed results were in good agreement with measurements, regarding the lifting force, and the average temperature of the specimen and carburization rates, which were transport controlled.

Extracting the potential-well of a near-field optical trap using the Helmholtz-Hodge decomposition

NASA Astrophysics Data System (ADS)

Zaman, Mohammad Asif; Padhy, Punnag; Hansen, Paul C.; Hesselink, Lambertus

2018-02-01

The non-conservative nature of the force field generated by a near-field optical trap is analyzed. A plasmonic C-shaped engraving on a gold film is considered as the trap. The force field is calculated using the Maxwell stress tensor method. The Helmholtz-Hodge decomposition is used to extract the conservative and the non-conservative component of the force. Due to the non-negligible non-conservative component, it is found that the conventional approach of extracting the potential by direct integration of the force is not accurate. Despite the non-conservative nature of the force field, it is found that the statistical properties of a trapped nanoparticle can be estimated from the conservative component of the force field alone. Experimental and numerical results are presented to support the claims.

[The origination of surgery (Kinso treatment) in Japan].

PubMed

Sugiyama, Shigeru

2008-01-01

From the Nara period through to the end of the Heian and early Kamakura periods, the population of Japan grew by 50% thanks to increases in rice cultivation. Such expanded food production resulted in changes in the social structure providing opportunities to those in control of armed forces to become local feudal lords. Many wars fought in the process necessitated the development of treatment methods for Kinso (wounds caused by swords, spears, and similar weapons), to which Jinsoes (Buddhist monks/doctors that accompanied troops) attended, making extensive use of herbal medicine that had been developed by the people of the time. Many war commanders brought Jinsoes to battle fields, which became a custom during the Sengoku (warring) period. As many of the Jinsoes were well educated, they also served as entertainers to the commanders through their knowledge in Go or Renga (a game involving popular poetical verses). Their talents and training eventually resulted in many of the so called traditional arts including Noh, Kabuki, tea ceremony and earthenware production.

When status is grabbed and when status is granted: Getting ahead in dominance and prestige hierarchies.

PubMed

de Waal-Andrews, Wendy; Gregg, Aiden P; Lammers, Joris

2015-09-01

What type of behaviour affords status, agentic, or communal? Research to date has yielded inconsistent answers. In particular, the conflict view holds that agentic behaviour permits the imperious to grab status through overt force, whereas the functional view holds that communal behaviour permits the talented to earn status through popular appeal. Here, we synthesize both views by taking into account the moderating role played by group hierarchy. Group hierarchy can range from being dominance based (where status is grabbed) to prestige based (where status is granted). In a field study (Study 1), and a laboratory experiment (Study 2), we demonstrate that in different groups, status can be achieved in different ways. Specifically, agentic behaviour promotes status regardless of hierarchy type, whereas the effect of communal behaviour on status is moderated by hierarchy type: it augments it in more prestige-based hierarchies but diminishes it in more dominance-based hierarchies. © 2014 The British Psychological Society.

New Imaging Methods for Non-invasive Assessment of Mechanical, Structural, and Biochemical Properties of Human Achilles Tendon: A Mini Review

PubMed Central

Fouré, Alexandre

2016-01-01

The mechanical properties of tendon play a fundamental role to passively transmit forces from muscle to bone, withstand sudden stretches, and act as a mechanical buffer allowing the muscle to work more efficiently. The use of non-invasive imaging methods for the assessment of human tendon's mechanical, structural, and biochemical properties in vivo is relatively young in sports medicine, clinical practice, and basic science. Non-invasive assessment of the tendon properties may enhance the diagnosis of tendon injury and the characterization of recovery treatments. While ultrasonographic imaging is the most popular tool to assess the tendon's structural and indirectly, mechanical properties, ultrasonographic elastography, and ultra-high field magnetic resonance imaging (UHF MRI) have recently emerged as potentially powerful techniques to explore tendon tissues. This paper highlights some methodological cautions associated with conventional ultrasonography and perspectives for in vivo human Achilles tendon assessment using ultrasonographic elastography and UHF MRI. PMID:27512376

Ab initio predictions of the symmetry energy and recent constraints

NASA Astrophysics Data System (ADS)

Sammarruca, Francesca

2017-01-01

The symmetry energy plays a crucial role in the structure and the dynamics of neutron-rich systems, including the formation of neutron skins, the location of neutron drip lines, as well as intriguing correlations with the structure of compact stars. With experimental efforts in progress or being planned to shed light on the less known aspects of the nuclear chart, microscopic predictions based on ab initio approaches are very important. In recent years, chiral effective field theory has become popular because of its firm connection with quantum chromodynamics and its systematic approach to the development of nuclear forces. Predictions of the symmetry energy obtained from modern chiral interactions will be discussed in the light of recent empirical constraints extracted from heavy ion collisions at 400 MeV per nucleon at GSI. Applications of our equations of state to neutron-rich systems will also be discussed, with particular emphasis on neutron skins, which are sensitive to the density dependence of the symmetry energy.

Muscle co-contraction patterns in robot-mediated force field learning to guide specific muscle group training.

PubMed

Pizzamiglio, Sara; Desowska, Adela; Shojaii, Pegah; Taga, Myriam; Turner, Duncan L

2017-01-01

Muscle co-contraction is a strategy of increasing movement accuracy and stability employed in dealing with force perturbation of movement. It is often seen in neuropathological populations. The direction of movement influences the pattern of co-contraction, but not all movements are easily achievable for populations with motor deficits. Manipulating the direction of the force instead, may be a promising rehabilitation protocol to train movement with use of a co-contraction reduction strategy. Force field learning paradigms provide a well described procedure to evoke and test muscle co-contraction. The aim of this study was to test the muscle co-contraction pattern in a wide range of arm muscles in different force-field directions utilising a robot-mediated force field learning paradigm of motor adaptation. Forty-two participants volunteered to participate in a study utilising robot-mediated force field motor adaptation paradigm with a clockwise or counter-clockwise force field. Kinematics and surface electromyography (EMG) of eight arm muscles were measured. Both muscle activation and co-contraction was earlier and stronger in flexors in the clockwise condition and in extensors in the counter-clockwise condition. Manipulating the force field direction leads to changes in the pattern of muscle co-contraction.

Impact Forces of Plyometric Exercises Performed on Land and in Water

PubMed Central

Donoghue, Orna A.; Shimojo, Hirofumi; Takagi, Hideki

2011-01-01

Background: Aquatic plyometric programs are becoming increasingly popular because they provide a less stressful alternative to land-based programs. Buoyancy reduces the impact forces experienced in water. Purpose: To quantify the landing kinetics during a range of typical lower limb plyometric exercises performed on land and in water. Study Design: Crossover design. Methods: Eighteen male participants performed ankle hops, tuck jumps, a countermovement jump, a single-leg vertical jump, and a drop jump from 30 cm in a biomechanics laboratory and in a swimming pool. Land and underwater force plates (Kistler) were used to obtain peak impact force, impulse, rate of force development, and time to reach peak force for the landing phase of each jump. Results: Significant reductions were observed in peak impact forces (33%-54%), impulse (19%-54%), and rate of force development (33%-62%) in water compared with land for the majority of exercises in this study (P < 0.05). Conclusions: The level of force reduction varies with landing technique, water depth, and participant height and body composition. Clinical Relevance: This information can be used to reintroduce athletes to the demands of plyometric exercises after injury. PMID:23016022

Nanomaterials for in vivo imaging of mechanical forces and electrical fields

NASA Astrophysics Data System (ADS)

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.

Neural Mechanisms of the Influence of Popularity on Adolescent Ratings of Music

PubMed Central

Berns, Gregory S.; Capra, C. Monica; Moore, Sara; Noussair, Charles

2009-01-01

It is well-known that social influences affect consumption decisions. We used functional magnetic resonance imaging (fMRI) to elucidate the neural mechanisms associated with social influence with regard to a common consumer good: music. Our study population was adolescents, age 12–17. Music is a common purchase in this age group, and it is widely believed that adolescent behavior is influenced by perceptions of popularity in their reference group. Using 15-second clips of songs from MySpace.com, we obtained behavioral measures of preferences and neurobiological responses to the songs. The data were gathered with, and without, the overall popularity of the song revealed. Song popularity had a significant effect on the participants’ likability ratings of the songs. fMRI results showed a strong correlation between the participants’ rating and activity in the caudate nucleus, a region previously implicated in reward-driven actions. The tendency to change one’s evaluation of a song was positively correlated with activation in the anterior insula and anterior cingulate, two regions that are associated with physiological arousal and negative affective states. Sensitivity to popularity was linked to lower activation levels in the middle temporal gyrus, suggesting a lower depth of musical semantic processing. Our results suggest that a principal mechanism whereby popularity ratings affect consumer choice is through the anxiety generated by the mismatch between one’s own preferences and others’. This mismatch anxiety motivates people to switch their choices in the direction of the consensus. Our data suggest that this is a major force behind the conformity observed in music tastes in some teenagers. PMID:19879365

TET Offensive II Field Force Vietnam After Action Report 31 January - 18 February 1968

DTIC Science & Technology

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

Elucidating sequence and solvent specific design targets to protect and stabilize enzymes for biocatalysis in ionic liquids.

PubMed

Sprenger, K G; Plaks, J G; Kaar, J L; Pfaendtner, J

2017-07-05

For many different frameworks, the structure, function, and dynamics of an enzyme is largely determined by the nature of its interactions with the surrounding host environment, thus a molecular level understanding of enzyme/host interactions is essential to the design of new processes and applications. Ionic liquid (IL) solvents are a popular class of solvents in which to study enzyme behavior, yet it is still not possible to predict how a given enzyme will behave in a given IL solvent. Furthermore, a dearth of experimental data with which to evaluate simulation force fields has prevented the full integration of experimental and computational techniques to gain a complete picture of enzyme/IL interactions. Utilizing recently published crystallographic data of an enzyme in complex with an IL, this study aims to validate the use of current molecular force fields for studying enzyme/IL interactions, and to provide new mechanistic insight into enzyme stabilization in IL solvents. Classical molecular dynamics (MD) simulations have been performed on both the folded and unfolded state of Bacillus subtilis lipase A and a quadruple-mutant version of lipase A, in solutions of aqueous 1-butyl-3-methylimidazolium chloride. Results show classical MD simulations can predict the preferred surface binding locations of IL cations as well as reductions in IL anion binding to mutated surface residues with high accuracy. The results also point to a mechanistic difference between IL binding to the folded and unfolded state of an enzyme, which we call the "counter-ion effect". These findings could have important implications for future rational design efforts to stabilize enzymes in non-conventional media.

NANOGOLD decorated by pHLIP peptide: comparative force field study.

PubMed

Kyrychenko, A

2015-05-21

The potential of gold nanoparticles (AuNPs) in therapeutic and diagnostic cancer applications is becoming increasingly recognized, which focuses on their efficient and specific delivery from passive accumulation in tumour tissue to directly targeting tumor-specific biomarkers. AuNPs functionalized by pH low insertion peptide (pHLIP) have recently revealed the capability of targeting acidic tissues and inserting into cell membranes. However, the structure of AuNP-pHLIP conjugates and fundamental gold-peptide interactions still remain unknown. In this study, we have developed a series of molecular dynamics (MD) models reproducing a small gold nanoparticle coupled to pHLIP. We focus on Au135 nanoparticles that comprise a nearly spherical Au core (diameter ∼ 1.4 nm) functionalized with a monomaleimide moiety, mimicking a commercially available monomaleimido NANOGOLD® labelling agent. To probe the structure and folding of pHLIP, which is attached covalently to the maleimide NANOGOLD particle, we have benchmarked the performances of a series of popular, all-atom force fields (FF), including those of OPLS-AA, AMBER03, three variations of CHARMM FFs, as well as united-atom GROMOS G53A6 FF. We found that CHARMMs and OPLSAA FFs predict that in an aqueous salt solution at a neutral pH, pHLIP is partially bound onto the gold surface through some short hydrophobic peptide stretches, while at the same time, a large portion of peptide remains in solution. In contrast, AMBER03 and G53A6 FFs revealed the formation of compact, tightly bound peptide configurations adsorbed onto the nanoparticle core. To reproduce the experimental physical picture of the peptide adsorption onto gold in unfolded and unstructured conformations, our study suggests CHARMM36 and OPLS-AA FFs as a tool of choice for the computational studies of NANOGOLD decorated by pHLIP.

Accuracy Test of the OPLS-AA Force Field for Calculating Free Energies of Mixing and Comparison with PAC-MAC

PubMed Central

2017-01-01

We have calculated the excess free energy of mixing of 1053 binary mixtures with the OPLS-AA force field using two different methods: thermodynamic integration (TI) of molecular dynamics simulations and the Pair Configuration to Molecular Activity Coefficient (PAC-MAC) method. PAC-MAC is a force field based quasi-chemical method for predicting miscibility properties of various binary mixtures. The TI calculations yield a root mean squared error (RMSE) compared to experimental data of 0.132 kBT (0.37 kJ/mol). PAC-MAC shows a RMSE of 0.151 kBT with a calculation speed being potentially 1.0 × 104 times greater than TI. OPLS-AA force field parameters are optimized using PAC-MAC based on vapor–liquid equilibrium data, instead of enthalpies of vaporization or densities. The RMSE of PAC-MAC is reduced to 0.099 kBT by optimizing 50 force field parameters. The resulting OPLS-PM force field has a comparable accuracy as the OPLS-AA force field in the calculation of mixing free energies using TI. PMID:28418655

Magnetic moment of solar plasma and the Kelvin force: -The driving force of plasma up-flow -

NASA Astrophysics Data System (ADS)

Shibasaki, Kiyoto

2017-04-01

Thermal plasma in the solar atmosphere is magnetized (diamagnetic). The magnetic moment does not disappear by collisions because complete gyration is not a necessary condition to have magnetic moment. Magnetized fluid is subjected to Kelvin force in non-uniform magnetic field. Generally, magnetic field strength decreases upwards in the solar atmosphere, hence the Kelvin force is directed upwards along the field. This force is not included in the fluid treatment of MHD. By adding the Kelvin force to the MHD equation of motion, we can expect temperature dependent plasma flows along the field which are reported by many observations. The temperature dependence of the flow speed is explained by temperature dependence of magnetic moment. From the observed parameters, we can infer physical parameters in the solar atmosphere such as scale length of the magnetic field strength and the friction force acting on the flowing plasma. In case of closed magnetic field lines, loop-top concentration of hot plasma is expected which is frequently observed.

Optical trapping gold nanoparticles by a pulse laser

NASA Astrophysics Data System (ADS)

Liu, XiaoYu; Wang, Feng

2010-11-01

Gold nanoparticles are widely employed in nanomaterials, nanobiotechnology and health care, but generally they are considered difficult to trap stably. Compared with the continuous laser which is popular to the optical trapping, pulse laser has a relatively larger power in its work pulse, which is useful for trap particles. So this paper comprehensively analyzes the forces (the radiation forces, the gravitation, and the Brownian motion) on the gold nanoparticles in the optical tweezers formed by a pulse laser, through building up a mathematical model. Finally gets the dependence relation between the characteristics of the pulse laser and that of the gold nanoparticles.

A Content Analysis of Instructional Design and Web Design Books: Implications for Inclusion of Web Design in Instructional Design Textbooks

ERIC Educational Resources Information Center

Obilade, Titilola T.; Burton, John K.

2015-01-01

This textual content analysis set out to determine the extent to which the theories, principles, and guidelines in 4 standard books of instructional design and technology were also addressed in 4 popular books on web design. The standard books on instructional design and the popular books on web design were chosen by experts in the fields. The…

Breaking the Nordic Defense Deadlock

DTIC Science & Technology

2015-02-01

popular hopes for internation- al achievements in the disarmament field all contrib- uted to the perception among liberals in Sweden that reductions...during World War II and neither was it in her interest. Sweden was nonaligned, and adapted to the changing war situation. Strong popular support for...United Nations] was a ‘ luxury good’, only affordable because the Nordics were allowed a free ride on a security order created by the presence of an

Routine and timely sub-picoNewton force stability and precision for biological applications of atomic force microscopy.

PubMed

Churnside, Allison B; Sullan, Ruby May A; Nguyen, Duc M; Case, Sara O; Bull, Matthew S; King, Gavin M; Perkins, Thomas T

2012-07-11

Force drift is a significant, yet unresolved, problem in atomic force microscopy (AFM). We show that the primary source of force drift for a popular class of cantilevers is their gold coating, even though they are coated on both sides to minimize drift. Drift of the zero-force position of the cantilever was reduced from 900 nm for gold-coated cantilevers to 70 nm (N = 10; rms) for uncoated cantilevers over the first 2 h after wetting the tip; a majority of these uncoated cantilevers (60%) showed significantly less drift (12 nm, rms). Removing the gold also led to ∼10-fold reduction in reflected light, yet short-term (0.1-10 s) force precision improved. Moreover, improved force precision did not require extended settling; most of the cantilevers tested (9 out of 15) achieved sub-pN force precision (0.54 ± 0.02 pN) over a broad bandwidth (0.01-10 Hz) just 30 min after loading. Finally, this precision was maintained while stretching DNA. Hence, removing gold enables both routine and timely access to sub-pN force precision in liquid over extended periods (100 s). We expect that many current and future applications of AFM can immediately benefit from these improvements in force stability and precision.

Communication: Multiple atomistic force fields in a single enhanced sampling simulation

NASA Astrophysics Data System (ADS)

Hoang Viet, Man; Derreumaux, Philippe; Nguyen, Phuong H.

2015-07-01

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.

Incorporation of National Universities in Korea: Dynamic Forces, Key Features, and Challenges

ERIC Educational Resources Information Center

Rhee, Byung-Shik

2007-01-01

Education reform has become more popular than ever, and the incorporation of public institutions of higher education is one such reform. Eventually, Korea will see its national universities being incorporated. The legislature passed a law on March 7, 2007 that requires a new national university to be established as a National University…

International Labour Standards and Technical Co-Operation: The Case of Special Public Works Programmes.

ERIC Educational Resources Information Center

Mayer, Jean

1989-01-01

Applies international labor standards to results of the International Labour Office's special public works programs to discover whether program intentions have been met. Finds that while productive employment has been pursued, popular participation is not occurring and such issues as (1) forced labor, (2) child employment, and (3) inequality of…

Change Forces: Probing the Depths of Educational Reform. School Development and the Management of Change Series: 10.

ERIC Educational Resources Information Center

Fullan, Michael

Debunking popular reform efforts, this book argues that education reformers are fighting a fruitless uphill battle. Neither top-down regulation nor locally based reforms will transform schooling. The insurmountable problem is juxtaposing a continuous change theme with a continuous, conservative system that defies change. In partnership with all…

Hip-Hop and the Academic Canon

ERIC Educational Resources Information Center

Abe, Daudi

2009-01-01

Over the last 30 years, the hip-hop movement has risen from the margins to become the preeminent force in US popular culture. In more recent times academics have begun to harness the power of hip-hop culture and use it as a means of infusing transformative knowledge into the mainstream academic discourse. On many college campuses, hip-hop's…

An Innovative Approach to Preparing Students for College and Careers: YouthForce NOLA. Issue Focus

ERIC Educational Resources Information Center

MDRC, 2018

2018-01-01

Career pathways models are an increasingly popular approach to engaging high school students and equipping them with the academic, technical, and "soft" skills they need to succeed in postsecondary education and careers. When linked with local labor market needs, career pathways models can also create a talent pipeline for local…

Crisis Intervention Teams and People with Mental Illness: Exploring the Factors that Influence the Use of Force

ERIC Educational Resources Information Center

Morabito, Melissa S.; Kerr, Amy N.; Watson, Amy; Draine, Jeffrey; Ottati, Victor; Angell, Beth

2012-01-01

The Crisis Intervention Team (CIT) program was first developed to reduce violence in encounters between the police and people with mental illness as well as provide improved access to mental health services. Although there is overwhelming popular support for this intervention, scant empirical evidence of its effectiveness is…

A Qualitative Content Analysis for the Presence of Propaganda in Select Juvenile Whitman Books Published during World War II

ERIC Educational Resources Information Center

Riesterer, Becky A.

2017-01-01

Scholars have determined popular literature often contains propaganda imperatives (Berelson, 1952; Budd, 1967; Davis, 1942). Given the persuasive impact children's literature has upon the reader, children's literature containing propagandistic intent is a powerful force (Desai, 2014). This is especially true during times of war. Several studies…

A Delicate Balance: Hovering Balloons in an Air Stream

ERIC Educational Resources Information Center

Gluck, Paul

2006-01-01

Science museums and popular physics shows often exhibit a blower in whose air stream a ball is held hovering in equilibrium some distance above the jet's orifice. The weight of the ball, "mg," is balanced by the drag force of the turbulent air stream, often written as ?Cv[superscript 2]A, where "?" and "v" are the…

How Americans are Getting News and Information in the 21st Century

DTIC Science & Technology

2009-02-01

third—34%—are getting no news on a typical day. 22 The survey noted the popularity of social networking sites , but did not draw a correlation between...supporters. 35 Whereas the Air Force has traditionally blocked any access to social networking sites , it now uses YouTube, Facebook, Twitter, and blogs

SafeTrip-21 : Federal ITS field tests to transform the traveler experience.

DOT National Transportation Integrated Search

2011-06-30

SafeTrip-21 popularized transportation technology by making traffic and transit data available to the public via websites, smartphone apps, and other electronic media. Federal ITS field tests were carried out between November 2008 and November 2010 i...

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

PubMed Central

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

2011-01-01

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

Novel strategies in feedforward adaptation to a position-dependent perturbation.

PubMed

Hinder, Mark R; Milner, Theodore E

2005-08-01

To investigate the control mechanisms used in adapting to position-dependent forces, subjects performed 150 horizontal reaching movements over 25 cm in the presence of a position-dependent parabolic force field (PF). The PF acted only over the first 10 cm of the movement. On every fifth trial, a virtual mechanical guide (double wall) constrained subjects to move along a straight-line path between the start and target positions. Its purpose was to register lateral force to track formation of an internal model of the force field, and to look for evidence of possible alternative adaptive strategies. The force field produced a force to the right, which initially caused subjects to deviate in that direction. They reacted by producing deviations to the left, "into" the force field, as early as the second trial. Further adaptation resulted in rapid exponential reduction of kinematic error in the latter portion of the movement, where the greatest perturbation to the handpath was initially observed, whereas there was little modification of the handpath in the region where the PF was active. Significant force directed to counteract the PF was measured on the first guided trial, and was modified during the first half of the learning set. The total force impulse in the region of the PF increased throughout the learning trials, but it always remained less than that produced by the PF. The force profile did not resemble a mirror image of the PF in that it tended to be more trapezoidal than parabolic in shape. As in previous studies of force-field adaptation, we found that changes in muscle activation involved a general increase in the activity of all muscles, which increased arm stiffness, and selectively-greater increases in the activation of muscles which counteracted the PF. With training, activation was exponentially reduced, albeit more slowly than kinematic error. Progressive changes in kinematics and EMG occurred predominantly in the region of the workspace beyond the force field. We suggest that constraints on muscle mechanics limit the ability of the central nervous system to employ an inverse dynamics model to nullify impulse-like forces by generating mirror-image forces. Consequently, subjects adopted a strategy of slightly overcompensating for the first half of the force field, then allowing the force field to push them in the opposite direction. Muscle activity patterns in the region beyond the boundary of the force field were subsequently adjusted because of the relatively-slow response of the second-order mechanics of muscle impedance to the force impulse.

Short-range components of nuclear forces: Experiment versus mythology

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

Kukulin, V. I.; Platonova, M. N., E-mail: platonova@nucl-th.sinp.msu.ru

2013-12-15

The present-day situation around the description of various (central, spin-orbit, and tensor) components of short-range nuclear forces is discussed. A traditional picture of these interactions based on the idea of one-meson exchange is contrasted against numerous results of recent experiments. As is shown in the present study, these results often deviate strongly from the predictions of traditional models. One can therefore state that such models are inapplicable to describing short-range nuclear forces and that it is necessary to go over from a traditional description to some alternative QCD-based (or QCD-motivated) picture. This means that, despite the widespread popularity of traditionalmore » concepts of short-range nuclear forces and their applicability in many particular cases, these concepts are not more than scientific myths that show their inconsistency when analyzed from the viewpoint of the modern experiment.« less

Interpreting Medical Information Using Machine Learning and Individual Conditional Expectation.

PubMed

Nohara, Yasunobu; Wakata, Yoshifumi; Nakashima, Naoki

2015-01-01

Recently, machine-learning techniques have spread many fields. However, machine-learning is still not popular in medical research field due to difficulty of interpreting. In this paper, we introduce a method of interpreting medical information using machine learning technique. The method gave new explanation of partial dependence plot and individual conditional expectation plot from medical research field.

Polarizable Force Field for DNA Based on the Classical Drude Oscillator: I. Refinement Using Quantum Mechanical Base Stacking and Conformational Energetics.

PubMed

Lemkul, Justin A; MacKerell, Alexander D

2017-05-09

Empirical force fields seek to relate the configuration of a set of atoms to its energy, thus yielding the forces governing its dynamics, using classical physics rather than more expensive quantum mechanical calculations that are computationally intractable for large systems. Most force fields used to simulate biomolecular systems use fixed atomic partial charges, neglecting the influence of electronic polarization, instead making use of a mean-field approximation that may not be transferable across environments. Recent hardware and software developments make polarizable simulations feasible, and to this end, polarizable force fields represent the next generation of molecular dynamics simulation technology. In this work, we describe the refinement of a polarizable force field for DNA based on the classical Drude oscillator model by targeting quantum mechanical interaction energies and conformational energy profiles of model compounds necessary to build a complete DNA force field. The parametrization strategy employed in the present work seeks to correct weak base stacking in A- and B-DNA and the unwinding of Z-DNA observed in the previous version of the force field, called Drude-2013. Refinement of base nonbonded terms and reparametrization of dihedral terms in the glycosidic linkage, deoxyribofuranose rings, and important backbone torsions resulted in improved agreement with quantum mechanical potential energy surfaces. Notably, we expand on previous efforts by explicitly including Z-DNA conformational energetics in the refinement.

Intrinsically Disordered Protein Specific Force Field CHARMM36IDPSFF.

PubMed

Liu, Hao; Song, Dong; Lu, Hui; Luo, Ray; Chen, Hai-Feng

2018-05-28

Intrinsically disordered proteins (IDPs) are closely related to various human diseases. Because IDPs lack certain tertiary structure, it is difficult to use X-ray and NMR methods to measure their structures. Therefore, molecular dynamics simulation is a useful tool to study the conformer distribution of IDPs. However, most generic protein force fields were found to be insufficient in simulations of IDPs. Here we report our development for the CHARMM community. Our residue-specific IDP force field (CHARMM36IDPSFF) was developed based on the base generic force field with CMAP corrections of for all 20 naturally occurring amino acids. Multiple tests show that the simulated chemical shifts with the newly developed force field are in quantitative agreement with NMR experiment and are more accurate than the base generic force field. Comparison of J-couplings with previous work shows that CHARMM36IDPSFF and its corresponding base generic force field have their own advantages. In addition, CHARMM36IDPSFF simulations also agree with experiment for SAXS profiles and radii of gyration of IDPs. Detailed analysis shows that CHARMM36IDPSFF can sample more diverse and disordered conformers. These findings confirm that the newly developed force field can improve the balance of accuracy and efficiency for the conformer sampling of IDPs. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.

How accurately do force fields represent protein side chain ensembles?

PubMed

Petrović, Dušan; Wang, Xue; Strodel, Birgit

2018-05-23

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

R.E.D. Server: a web service for deriving RESP and ESP charges and building force field libraries for new molecules and molecular fragments.

PubMed

Vanquelef, Enguerran; Simon, Sabrina; Marquant, Gaelle; Garcia, Elodie; Klimerak, Geoffroy; Delepine, Jean Charles; Cieplak, Piotr; Dupradeau, François-Yves

2011-07-01

R.E.D. Server is a unique, open web service, designed to derive non-polarizable RESP and ESP charges and to build force field libraries for new molecules/molecular fragments. It provides to computational biologists the means to derive rigorously molecular electrostatic potential-based charges embedded in force field libraries that are ready to be used in force field development, charge validation and molecular dynamics simulations. R.E.D. Server interfaces quantum mechanics programs, the RESP program and the latest version of the R.E.D. tools. A two step approach has been developed. The first one consists of preparing P2N file(s) to rigorously define key elements such as atom names, topology and chemical equivalencing needed when building a force field library. Then, P2N files are used to derive RESP or ESP charges embedded in force field libraries in the Tripos mol2 format. In complex cases an entire set of force field libraries or force field topology database is generated. Other features developed in R.E.D. Server include help services, a demonstration, tutorials, frequently asked questions, Jmol-based tools useful to construct PDB input files and parse R.E.D. Server outputs as well as a graphical queuing system allowing any user to check the status of R.E.D. Server jobs.

Integrated force method versus displacement method for finite element analysis

NASA Technical Reports Server (NTRS)

Patnaik, S. N.; Berke, L.; Gallagher, R. H.

1991-01-01

A novel formulation termed the integrated force method (IFM) has been developed in recent years for analyzing structures. In this method all the internal forces are taken as independent variables, and the system equilibrium equations (EEs) are integrated with the global compatibility conditions (CCs) to form the governing set of equations. In IFM the CCs are obtained from the strain formulation of St. Venant, and no choices of redundant load systems have to be made, in constrast to the standard force method (SFM). This property of IFM allows the generation of the governing equation to be automated straightforwardly, as it is in the popular stiffness method (SM). In this report IFM and SM are compared relative to the structure of their respective equations, their conditioning, required solution methods, overall computational requirements, and convergence properties as these factors influence the accuracy of the results. Overall, this new version of the force method produces more accurate results than the stiffness method for comparable computational cost.

Integrated force method versus displacement method for finite element analysis

NASA Technical Reports Server (NTRS)

Patnaik, Surya N.; Berke, Laszlo; Gallagher, Richard H.

1990-01-01

A novel formulation termed the integrated force method (IFM) has been developed in recent years for analyzing structures. In this method all the internal forces are taken as independent variables, and the system equilibrium equations (EE's) are integrated with the global compatibility conditions (CC's) to form the governing set of equations. In IFM the CC's are obtained from the strain formulation of St. Venant, and no choices of redundant load systems have to be made, in constrast to the standard force method (SFM). This property of IFM allows the generation of the governing equation to be automated straightforwardly, as it is in the popular stiffness method (SM). In this report IFM and SM are compared relative to the structure of their respective equations, their conditioning, required solution methods, overall computational requirements, and convergence properties as these factors influence the accuracy of the results. Overall, this new version of the force method produces more accurate results than the stiffness method for comparable computational cost.

Field Notes

ERIC Educational Resources Information Center

Parrone, Edward G.; Montalto, Michael P.

2008-01-01

The importance of athletic fields has increased in today's society because of the popularity of sporting events. As a result, education administrators face challenges when dealing with their athletic facilities. Decisionmakers constantly are being second-guessed in regard to outdated, overused facilities and lack of budget. In this article, the…

Green polymer chemistry: Some recent developments and examples

USDA-ARS?s Scientific Manuscript database

Green polymer chemistry continues to be a popular field, with many books and publications in print. Research is being conducted in several areas within this field, including: 1) green catalysis, 2) diverse feedstock base, 3) degradable polymers and waste minimization, 4) recycling of polymer produc...

Peer Status Among Incarcerated Female Offenders: Associations With Social Behavior and Adjustment

PubMed Central

Goldweber, Asha; Cauffman, Elizabeth; Cillessen, Antonius H. N.

2014-01-01

Peers are a powerful socializing force, especially during adolescence. Whether peer status holds the same meaning, correlates, and consequences for female offenders remains unknown. Using a peer nomination technique in a sample of incarcerated females (N = 86, age 15-24 years), our study is the first to examine the association between peer status and psychopathology in a correctional facility. Results indicated that a key indicator of likeability was prosocial behavior; popularity was related to leadership; and social impact was associated with aggression. Popularity might serve as a buffer against, and social impact as a risk factor for, psychosocial problems. Findings shed light on peer status as a mechanism underpinning female offenders’ problem behaviors and an entry point for targeted interventions. PMID:25598649

Peer Status Among Incarcerated Female Offenders: Associations With Social Behavior and Adjustment.

PubMed

Goldweber, Asha; Cauffman, Elizabeth; Cillessen, Antonius H N

2014-12-01

Peers are a powerful socializing force, especially during adolescence. Whether peer status holds the same meaning, correlates, and consequences for female offenders remains unknown. Using a peer nomination technique in a sample of incarcerated females ( N = 86, age 15-24 years), our study is the first to examine the association between peer status and psychopathology in a correctional facility. Results indicated that a key indicator of likeability was prosocial behavior; popularity was related to leadership; and social impact was associated with aggression. Popularity might serve as a buffer against, and social impact as a risk factor for, psychosocial problems. Findings shed light on peer status as a mechanism underpinning female offenders' problem behaviors and an entry point for targeted interventions.

Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal–Organic Frameworks

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

Mercado, Rocio; Vlaisavljevich, Bess; Lin, Li -Chiang

We present accurate force fields developed from density functional theory (DFT) calculations with periodic boundary conditions for use in molecular simulations involving M 2(dobdc) (M-MOF-74; dobdc 4– = 2,5-dioxidobenzenedicarboxylate; M = Mg, Mn, Fe, Co, Ni, Zn) and frameworks of similar topology. In these systems, conventional force fields fail to accurately model gas adsorption due to the strongly binding open-metal sites. The DFT-derived force fields predict the adsorption of CO 2, H 2O, and CH 4 inside these frameworks much more accurately than other common force fields. We show that these force fields can also be used for M 2(dobpdc)more » (dobpdc 4– = 4,4'-dioxidobiphenyl-3,3'-dicarboxylate), an extended version of MOF-74, and thus are a promising alternative to common force fields for studying materials similar to MOF-74 for carbon capture applications. Furthermore, it is anticipated that the approach can be applied to other metal–organic framework topologies to obtain force fields for different systems. We have used this force field to study the effect of contaminants such as H 2O and N 2 upon these materials’ performance for the separation of CO 2 from the emissions of natural gas reservoirs and coal-fired power plants. Specifically, mixture adsorption isotherms calculated with these DFT-derived force fields showed a significant reduction in the uptake of many gas components in the presence of even trace amounts of H 2O vapor. The extent to which the various gases are affected by the concentration of H 2O in the reservoir is quantitatively different for the different frameworks and is related to their heats of adsorption. Additionally, significant increases in CO 2 selectivities over CH 4 and N 2 are observed as the temperature of the systems is lowered.« less

Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal–Organic Frameworks

DOE PAGES

Mercado, Rocio; Vlaisavljevich, Bess; Lin, Li -Chiang; ...

2016-05-25

We present accurate force fields developed from density functional theory (DFT) calculations with periodic boundary conditions for use in molecular simulations involving M 2(dobdc) (M-MOF-74; dobdc 4– = 2,5-dioxidobenzenedicarboxylate; M = Mg, Mn, Fe, Co, Ni, Zn) and frameworks of similar topology. In these systems, conventional force fields fail to accurately model gas adsorption due to the strongly binding open-metal sites. The DFT-derived force fields predict the adsorption of CO 2, H 2O, and CH 4 inside these frameworks much more accurately than other common force fields. We show that these force fields can also be used for M 2(dobpdc)more » (dobpdc 4– = 4,4'-dioxidobiphenyl-3,3'-dicarboxylate), an extended version of MOF-74, and thus are a promising alternative to common force fields for studying materials similar to MOF-74 for carbon capture applications. Furthermore, it is anticipated that the approach can be applied to other metal–organic framework topologies to obtain force fields for different systems. We have used this force field to study the effect of contaminants such as H 2O and N 2 upon these materials’ performance for the separation of CO 2 from the emissions of natural gas reservoirs and coal-fired power plants. Specifically, mixture adsorption isotherms calculated with these DFT-derived force fields showed a significant reduction in the uptake of many gas components in the presence of even trace amounts of H 2O vapor. The extent to which the various gases are affected by the concentration of H 2O in the reservoir is quantitatively different for the different frameworks and is related to their heats of adsorption. Additionally, significant increases in CO 2 selectivities over CH 4 and N 2 are observed as the temperature of the systems is lowered.« less

Global health diplomacy: A critical review of the literature.

PubMed

Ruckert, Arne; Labonté, Ronald; Lencucha, Raphael; Runnels, Vivien; Gagnon, Michelle

2016-04-01

Global health diplomacy (GHD) describes the practices by which governments and non-state actors attempt to coordinate and orchestrate global policy solutions to improve global health. As an emerging field of practice, there is little academic work that has comprehensively examined and synthesized the theorization of Global Health Diplomacy (GHD), nor looked at why specific health concerns enter into foreign policy discussion and agendas. With the objective of uncovering the driving forces behind and theoretical explanations of GHD, we conducted a critical literature review. We searched three English-language scholarly databases using standardized search terms which yielded 606 articles. After screening of abstracts based on our inclusion/exclusion criteria, we retained 135 articles for importing into NVivo10 and coding. We found a lack of rigorous theorizing about GHD and fragmentation of the GHD literature which is not clearly structured around key issues and their theoretical explanations. To address this lack of theoretical grounding, we link the findings from the GHD literature to how theoretical concepts used in International Relations (IR) have been, and could be invoked in explaining GHD more effectively. To do this, we develop a theoretical taxonomy to explain GHD outcomes based on a popular categorization in IR, identifying three levels of analysis (individual, domestic/national, and global/international) and the driving forces for the integration of health into foreign policy at each level. Copyright © 2016 Elsevier Ltd. All rights reserved.

Developing a molecular dynamics force field for both folded and disordered protein states.

PubMed

Robustelli, Paul; Piana, Stefano; Shaw, David E

2018-05-07

Molecular dynamics (MD) simulation is a valuable tool for characterizing the structural dynamics of folded proteins and should be similarly applicable to disordered proteins and proteins with both folded and disordered regions. It has been unclear, however, whether any physical model (force field) used in MD simulations accurately describes both folded and disordered proteins. Here, we select a benchmark set of 21 systems, including folded and disordered proteins, simulate these systems with six state-of-the-art force fields, and compare the results to over 9,000 available experimental data points. We find that none of the tested force fields simultaneously provided accurate descriptions of folded proteins, of the dimensions of disordered proteins, and of the secondary structure propensities of disordered proteins. Guided by simulation results on a subset of our benchmark, however, we modified parameters of one force field, achieving excellent agreement with experiment for disordered proteins, while maintaining state-of-the-art accuracy for folded proteins. The resulting force field, a99SB- disp , should thus greatly expand the range of biological systems amenable to MD simulation. A similar approach could be taken to improve other force fields. Copyright © 2018 the Author(s). Published by PNAS.

Improved side-chain torsion potentials for the Amber ff99SB protein force field

PubMed Central

Lindorff-Larsen, Kresten; Piana, Stefano; Palmo, Kim; Maragakis, Paul; Klepeis, John L; Dror, Ron O; Shaw, David E

2010-01-01

Recent advances in hardware and software have enabled increasingly long molecular dynamics (MD) simulations of biomolecules, exposing certain limitations in the accuracy of the force fields used for such simulations and spurring efforts to refine these force fields. Recent modifications to the Amber and CHARMM protein force fields, for example, have improved the backbone torsion potentials, remedying deficiencies in earlier versions. Here, we further advance simulation accuracy by improving the amino acid side-chain torsion potentials of the Amber ff99SB force field. First, we used simulations of model alpha-helical systems to identify the four residue types whose rotamer distribution differed the most from expectations based on Protein Data Bank statistics. Second, we optimized the side-chain torsion potentials of these residues to match new, high-level quantum-mechanical calculations. Finally, we used microsecond-timescale MD simulations in explicit solvent to validate the resulting force field against a large set of experimental NMR measurements that directly probe side-chain conformations. The new force field, which we have termed Amber ff99SB-ILDN, exhibits considerably better agreement with the NMR data. Proteins 2010. © 2010 Wiley-Liss, Inc. PMID:20408171

Electron diamagnetic effect in a magnetic nozzle on a helicon plasma thruster performance

NASA Astrophysics Data System (ADS)

Takahashi, Kazunori; Lafleur, Trevor; Charles, Christine; Alexander, Peter; Boswell, Rod

2012-10-01

The axial force, which is called thrust sometimes, imparted from a magnetically expanding helicon plasma thruster is directly measured and the results are compared with a two-dimensional fluid theory. The force component solely transmitted to the expanding field is directly measured and identified as an axial force produced by the azimuthal current due to an electron diamagnetic drift and the radial component of the applied magnetic field. In this type of configuration, plasma diffusion in magnetic field affects a spatial profile of the plasma density and the resultant axial force onto the magnetic field. It is observed that the force component onto the magnetic field increases with an increase in the magnetic field strength, simultaneously with an increase in the plasma density downstream of the source exit, which could be due to suppression of the cross field diffusion in the magnetic nozzle.

Three-Dimensional Measurement of the Helicity-Dependent Forces on a Mie Particle.

PubMed

Liu, Lulu; Di Donato, Andrea; Ginis, Vincent; Kheifets, Simon; Amirzhan, Arman; Capasso, Federico

2018-06-01

Recently, it was shown that a Mie particle in an evanescent field ought to experience optical forces that depend on the helicity of the totally internally reflected beam. As yet, a direct measurement of such helicity-dependent forces has been elusive, as the widely differing force magnitudes in the three spatial dimensions place stringent demands on a measurement's sensitivity and range. In this study, we report the simultaneous measurement of all components of this polarization-dependent optical force by using a 3D force spectroscopy technique with femtonewton sensitivity. The vector force fields are compared quantitatively with our theoretical calculations as the polarization state of the incident light is varied and show excellent agreement. By plotting the 3D motion of the Mie particle in response to the switched force field, we offer visual evidence of the effect of spin momentum on the Poynting vector of an evanescent optical field.

Three-Dimensional Measurement of the Helicity-Dependent Forces on a Mie Particle

NASA Astrophysics Data System (ADS)

Liu, Lulu; Di Donato, Andrea; Ginis, Vincent; Kheifets, Simon; Amirzhan, Arman; Capasso, Federico

2018-06-01

Recently, it was shown that a Mie particle in an evanescent field ought to experience optical forces that depend on the helicity of the totally internally reflected beam. As yet, a direct measurement of such helicity-dependent forces has been elusive, as the widely differing force magnitudes in the three spatial dimensions place stringent demands on a measurement's sensitivity and range. In this study, we report the simultaneous measurement of all components of this polarization-dependent optical force by using a 3D force spectroscopy technique with femtonewton sensitivity. The vector force fields are compared quantitatively with our theoretical calculations as the polarization state of the incident light is varied and show excellent agreement. By plotting the 3D motion of the Mie particle in response to the switched force field, we offer visual evidence of the effect of spin momentum on the Poynting vector of an evanescent optical field.

Responses to the Competitive State Anxiety Inventory-2 by the Athletes Participated in the (IJF) Judo Grand Prix Competition, Samsun 2015 in Turkey

ERIC Educational Resources Information Center

Agaoglu, Yavuz Selim

2016-01-01

The judo is a popular sport which people engaged in more than 178 countries at any age in the world. Besides its popularity, the studies on this field continue to increase gradually. The purpose of this study, therefore, is to measure pre-competition anxieties, and to evaluate data obtained of the pre-competition concerns of the judo athletes who…

Force fields for describing the solution-phase synthesis of shape-selective metal nanoparticles

NASA Astrophysics Data System (ADS)

Zhou, Ya; Al-Saidi, Wissam; Fichthorn, Kristen

2013-03-01

Polyvinylpyrrolidone (PVP) and polyethylene oxide (PEO) are structure-directing agents that exhibit different performance in the polyol synthesis of Ag nanostructures. The success of these structure-directing agents in selective nanostructure synthesis is often attributed to their selective binding to Ag(100) facets. We use first-principles, density-functional theory (DFT) calculations in a vacuum environment to show that PVP has a stronger preference to bind to Ag(100) than to Ag(111), whereas PEO exhibits much weaker selectivity. To understand the role of solvent in the surface-sensitive binding, we develop classical force fields to describe the interactions of the structure-directing (PVP and PEO) and solvent (ethylene glycol) molecules with various Ag substrates. We parameterize the force fields through force-and-energy matching to DFT results using simulated annealing. We validate the force fields by comparisons to DFT and experimental binding energies. Our force fields reproduce the surface-sensitive binding predicted by DFT calculations. Molecular dynamics simulations based on these force fields can be used to reveal the role of solvent, polymer chain length, and polymer concentration in the selective synthesis of Ag nanostructures.

Magnetodynamic stability of a fluid cylinder under the Lundquist force-free magnetic field

NASA Astrophysics Data System (ADS)

Radwan, Ahmed E.; Halawa, Mohamed A.

1990-04-01

The magnetodynamic (in)stability of a conducting fluid cylinder subject to the capillarity and electromagnetic forces has been developed. The cylinder is pervaded by a uniform magnetic field but embedded in the Lundquist force-free varying field that allows for flowing a current surrounding the fluid. A general eigenvalue relation is derived based on a study of the equilibrium and perturbed states. The stability criterion is discussed analytically in general terms. The surface tension is destabilizing for small axisymmetric mode and stable for all others. The principle of the exchange of stability is allowed for the present problem due to the non-uniform behavior of the force-free field. Each of the axial and transverse force-free fields separately exerts a stabilizing influence in the most dangerous mode but the combined contribution of them is strongly destabilizing. Whether the model is acted upon the electromagnetic force (with the Lundquist field) the stability restrictions or/and the capillarity force are identified. Several reported works can be recovered as limiting cases with appropriate simplifications.

Physician Dual Practice: A Descriptive Mapping Review of Literature.

PubMed

Moghri, Javad; Arab, Mohammad; Rashidian, Arash; Akbari Sari, Ali

2016-03-01

Physician dual practice is a common phenomenon in almost all countries throughout the world, which could potential impacts on access, equity and quality of services. This paper aims to review studies in physician dual practice and categorize them in order to their main objectives and purposes. Comprehensive literature searches were undertaken in order to obtain main papers and documents in the field of physician dual practice. Systematic searches in Medline and Embase from 1960 to 2013, and general searches in some popular search engines were carried out in this way. After that, descriptive mapping review methods were utilized to categorize eligible studies in this area. The searches obtained 404 titles, of which 81 full texts were assessed. Finally, 24 studies were eligible for inclusion in our review. These studies were categorized into four groups - "motivation and forces behind dual practice", "consequences of dual practice", "dual practice Policies and their impacts", and "other studies" - based on their main objectives. Our findings showed a dearth of scientifically reliable literature in some areas of dual practice, like the prevalence of the phenomenon, the real consequences of it, and the impacts of the implemented policy measures. Rigorous empirical and evaluative studies should be designed to detect the real consequences of DP and assess the effects of interventions and regulations, which governments have implemented in this field.

Challenges of microtome‐based serial block‐face scanning electron microscopy in neuroscience

PubMed Central

WANNER, A. A.; KIRSCHMANN, M. A.

2015-01-01

Summary Serial block‐face scanning electron microscopy (SBEM) is becoming increasingly popular for a wide range of applications in many disciplines from biology to material sciences. This review focuses on applications for circuit reconstruction in neuroscience, which is one of the major driving forces advancing SBEM. Neuronal circuit reconstruction poses exceptional challenges to volume EM in terms of resolution, field of view, acquisition time and sample preparation. Mapping the connections between neurons in the brain is crucial for understanding information flow and information processing in the brain. However, information on the connectivity between hundreds or even thousands of neurons densely packed in neuronal microcircuits is still largely missing. Volume EM techniques such as serial section TEM, automated tape‐collecting ultramicrotome, focused ion‐beam scanning electron microscopy and SBEM (microtome serial block‐face scanning electron microscopy) are the techniques that provide sufficient resolution to resolve ultrastructural details such as synapses and provides sufficient field of view for dense reconstruction of neuronal circuits. While volume EM techniques are advancing, they are generating large data sets on the terabyte scale that require new image processing workflows and analysis tools. In this review, we present the recent advances in SBEM for circuit reconstruction in neuroscience and an overview of existing image processing and analysis pipelines. PMID:25907464

Validation and Application of the ReaxFF Reactive Force Field to Hydrocarbon Oxidation Kinetics

DTIC Science & Technology

2016-06-23

AFRL-AFOSR-VA-TR-2016-0278 Validation and application of the ReaxFF reactive force field to hydrocarbon oxidation kinetics Adrianus Van Duin...application of the ReaxFF reactive force field to hydrocarbon oxidation kinetics 5a.  CONTRACT NUMBER 5b.  GRANT NUMBER FA9550-14-1-0355 5c.  PROGRAM...Chenoweth Dec14 Validation and application of the ReaxFF reactive force field to hydrocarbon oxidation kinetics DISTRIBUTION A: Distribution approved for

Surface structure and stability of partially hydroxylated silica surfaces

DOE PAGES

Rimsza, J. M.; Jones, R. E.; Criscenti, L. J.

2017-04-04

Surface energies of silicates influence crack propagation during brittle fracture and decrease with surface relaxation caused by annealing and hydroxylation. Molecular-level simulations are particularly suited for the investigation of surface processes. In this work, classical MD simulations of silica surfaces are performed with two force fields (ClayFF and ReaxFF) to investigate the effect of force field reactivity on surface structure and energy as a function of surface hydroxylation. An unhydroxylated fracture surface energy of 5.1 J/m 2 is calculated with the ClayFF force field, and 2.0 J/m 2 is calculated for the ReaxFF force field. The ClayFF surface energies aremore » consistent with the experimental results from double cantilever beam fracture tests (4.5 J/m 2), whereas ReaxFF underestimated these surface energies. Surface relaxation via annealing and hydroxylation was performed by creating a low-energy equilibrium surface. Annealing condensed neighboring siloxane bonds increased the surface connectivity, and decreased the surface energies by 0.2 J/m 2 for ClayFF and 0.8 J/m 2 for ReaxFF. Posthydroxylation surface energies decreased further to 4.6 J/m 2 with the ClayFF force field and to 0.2 J/m 2 with the ReaxFF force field. Experimental equilibrium surface energies are ~0.35 J/m 2, consistent with the ReaxFF force field. Although neither force field was capable of replicating both the fracture and equilibrium surface energies reported from experiment, each was consistent with one of these conditions. Furthermore, future computational investigations that rely on accurate surface energy values should consider the surface state of the system and select the appropriate force field.« less

Force-field parameters of the Psi and Phi around glycosidic bonds to oxygen and sulfur atoms.

PubMed

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.

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

Rimsza, J. M.; Jones, R. E.; Criscenti, L. J.

Surface energies of silicates influence crack propagation during brittle fracture and decrease with surface relaxation caused by annealing and hydroxylation. Molecular-level simulations are particularly suited for the investigation of surface processes. In this work, classical MD simulations of silica surfaces are performed with two force fields (ClayFF and ReaxFF) to investigate the effect of force field reactivity on surface structure and energy as a function of surface hydroxylation. An unhydroxylated fracture surface energy of 5.1 J/m 2 is calculated with the ClayFF force field, and 2.0 J/m 2 is calculated for the ReaxFF force field. The ClayFF surface energies aremore » consistent with the experimental results from double cantilever beam fracture tests (4.5 J/m 2), whereas ReaxFF underestimated these surface energies. Surface relaxation via annealing and hydroxylation was performed by creating a low-energy equilibrium surface. Annealing condensed neighboring siloxane bonds increased the surface connectivity, and decreased the surface energies by 0.2 J/m 2 for ClayFF and 0.8 J/m 2 for ReaxFF. Posthydroxylation surface energies decreased further to 4.6 J/m 2 with the ClayFF force field and to 0.2 J/m 2 with the ReaxFF force field. Experimental equilibrium surface energies are ~0.35 J/m 2, consistent with the ReaxFF force field. Although neither force field was capable of replicating both the fracture and equilibrium surface energies reported from experiment, each was consistent with one of these conditions. Furthermore, future computational investigations that rely on accurate surface energy values should consider the surface state of the system and select the appropriate force field.« less

Dissolution study of active pharmaceutical ingredients using molecular dynamics simulations with classical force fields

NASA Astrophysics Data System (ADS)

Greiner, Maximilian; Elts, Ekaterina; Schneider, Julian; Reuter, Karsten; Briesen, Heiko

2014-11-01

The CHARMM, general Amber and OPLS force fields are evaluated for their suitability in simulating the molecular dynamics of the dissolution of the hydrophobic, small-molecule active pharmaceutical ingredients aspirin, ibuprofen, and paracetamol in aqueous media. The force fields are evaluated by comparison with quantum chemical simulations or experimental references on the basis of the following capabilities: accurately representing intra- and intermolecular interactions, appropriately reproducing crystal lattice parameters, adequately describing thermodynamic properties, and the qualitative description of the dissolution behavior. To make this approach easily accessible for evaluating the dissolution properties of novel drug candidates in the early stage of drug development, the force field parameter files are generated using online resources such as the SWISS PARAM servers, and the software packages ACPYPE and Maestro. All force fields are found to reproduce the intermolecular interactions with a reasonable degree of accuracy, with the general Amber and CHARMM force fields showing the best agreement with quantum mechanical calculations. A stable crystal bulk structure is obtained for all model substances, except for ibuprofen, where the reproductions of the lattice parameters and observed crystal stability are considerably poor for all force fields. The heat of solution used to evaluate the solid-to-solution phase transitions is found to be in qualitative agreement with the experimental data for all combinations tested, with the results being quantitatively optimum for the general Amber and CHARMM force fields. For aspirin and paracetamol, stable crystal-water interfaces were obtained. The (100), (110), (011) and (001) interfaces of aspirin or paracetamol and water were simulated for each force field for 30 ns. Although generally expected as a rare event, in some of the simulations, dissolution is observed at 310 K and ambient pressure conditions.

The effect of power-law body forces on a thermally driven flow between concentric rotating spheres

NASA Technical Reports Server (NTRS)

Macaraeg, M. G.

1986-01-01

A numerical study is conducted to determine the effect of power-law body forces on a thermally-driven axisymmetric flow field confined between concentric co-rotating spheres. This study is motivated by Spacelab geophysical fluid-flow experiments, which use an electrostatic force on a dielectric fluid to simulate gravity; this force exhibits a (1/r)sup 5 distribution. Meridional velocity is found to increase when the electrostatic body force is imposed, relative to when the body force is uniform. Correlation among flow fields with uniform, inverse-square, and inverse-quintic force fields is obtained using a modified Grashof number.

The effect of power law body forces on a thermally-driven flow between concentric rotating spheres

NASA Technical Reports Server (NTRS)

Macaraeg, M. G.

1985-01-01

A numerical study is conducted to determine the effect of power-law body forces on a thermally-driven axisymmetric flow field confined between concentric co-rotating spheres. This study is motivated by Spacelab geophysical fluid-flow experiments, which use an electrostatic force on a dielectric fluid to simulate gravity; this force exhibits a (1/r)sup 5 distribution. Meridional velocity is found to increase when the electrostatic body force is imposed, relative to when the body force is uniform. Correlation among flow fields with uniform, inverse-square, and inverse-quintic force fields is obtained using a modified Grashof number.

The Electromotive Force in Different Reference Frames

NASA Astrophysics Data System (ADS)

Adler, Charles L.

2018-05-01

The electromotive force (EMF) is the work per unit charge around a wire loop caused by a time-varying magnetic flux threading the loop. It is due to a force moving the charges around the loop. This is true whether the change in flux is due to the wire loop being stationary and the field changing in time, or the loop moving through a spatially varying field. In the first case, we say that the time-varying magnetic field induces an electric field that provides the force; in the second, we say that the force is due to the magnetic field acting on the charges in the moving loop. The theory of relativity states that both viewpoints must be equivalent, but it is sometimes difficult to harmonize them.

Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field

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

Vella, Joseph R.; Chen, Mohan; Stillinger, Frank H.

We developed a new modified embedded-atom method (MEAM) force field for liquid tin. Starting from the Ravelo and Baskes force field [Phys. Rev. Lett. 79, 2482 (1997)], the parameters are adjusted using a simulated annealing optimization procedure in order to obtain better agreement with liquid-phase data. The predictive capabilities of the new model and the Ravelo and Baskes force field are evaluated using molecular dynamics by comparing to a wide range of first-principles and experimental data. The quantities studied include crystal properties (cohesive energy, bulk modulus, equilibrium density, and lattice constant of various crystal structures), melting temperature, liquid structure, liquidmore » density, self-diffusivity, viscosity, and vapor-liquid surface tension. We show that although the Ravelo and Baskes force field generally gives better agreement with the properties related to the solid phases of tin, the new MEAM force field gives better agreement with liquid tin properties.« less

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

PubMed

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

2016-03-14

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

Bespoke optical springs and passive force clamps from shaped dielectric particles

NASA Astrophysics Data System (ADS)

Simpson, S. H.; Phillips, D. B.; Carberry, D. M.; Hanna, S.

2013-09-01

By moulding optical fields, holographic optical tweezers are able to generate structured force fields with magnitudes and length scales of great utility for experiments in soft matter and biological physics. It has recently been noted that optically induced force fields are determined not only by the incident optical field, but by the shape and composition of the particles involved [Gluckstad J. Optical manipulation: sculpting the object. Nat Photonics 2011;5:7-8]. Indeed, there are desirable but simple attributes of a force field, such as orientational control, that cannot be introduced by sculpting optical fields alone. With this insight in mind, we show, theoretically, how relationships between force and displacement can be controlled by optimizing particle shapes. We exhibit a constant force optical spring, made from a tapered microrod and discuss methods by which it could be fabricated. In addition, we investigate the optical analogue of streamlining, and show how objects can be shaped so as to reduce the effects of radiation pressure, and hence switch from non-trapping to trapping regimes.

Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field

NASA Astrophysics Data System (ADS)

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

2017-02-01

A new modified embedded-atom method (MEAM) force field is developed for liquid tin. Starting from the Ravelo and Baskes force field [Phys. Rev. Lett. 79, 2482 (1997), 10.1103/PhysRevLett.79.2482], the parameters are adjusted using a simulated annealing optimization procedure in order to obtain better agreement with liquid-phase data. The predictive capabilities of the new model and the Ravelo and Baskes force field are evaluated using molecular dynamics by comparing to a wide range of first-principles and experimental data. The quantities studied include crystal properties (cohesive energy, bulk modulus, equilibrium density, and lattice constant of various crystal structures), melting temperature, liquid structure, liquid density, self-diffusivity, viscosity, and vapor-liquid surface tension. It is shown that although the Ravelo and Baskes force field generally gives better agreement with the properties related to the solid phases of tin, the new MEAM force field gives better agreement with liquid tin properties.

Opening mechanism of adenylate kinase can vary according to selected molecular dynamics force field

NASA Astrophysics Data System (ADS)

Unan, Hulya; Yildirim, Ahmet; Tekpinar, Mustafa

2015-07-01

Adenylate kinase is a widely used test case for many conformational transition studies. It performs a large conformational transition between closed and open conformations while performing its catalytic function. To understand conformational transition mechanism and impact of force field choice on E. Coli adenylate kinase, we performed all-atom explicit solvent classical molecular dynamics simulations starting from the closed conformation with four commonly used force fields, namely, Amber99, Charmm27, Gromos53a6, Opls-aa. We carried out 40 simulations, each one 200 ns. We analyzed completely 12 of them that show full conformational transition from the closed state to the open one. Our study shows that different force fields can have a bias toward different transition pathways. Transition time scales, frequency of conformational transitions, order of domain motions and free energy landscapes of each force field may also vary. In general, Amber99 and Charmm27 behave similarly while Gromos53a6 results have a resemblance to the Opls-aa force field results.

Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field

DOE PAGES

Vella, Joseph R.; Chen, Mohan; Stillinger, Frank H.; ...

2017-02-01

We developed a new modified embedded-atom method (MEAM) force field for liquid tin. Starting from the Ravelo and Baskes force field [Phys. Rev. Lett. 79, 2482 (1997)], the parameters are adjusted using a simulated annealing optimization procedure in order to obtain better agreement with liquid-phase data. The predictive capabilities of the new model and the Ravelo and Baskes force field are evaluated using molecular dynamics by comparing to a wide range of first-principles and experimental data. The quantities studied include crystal properties (cohesive energy, bulk modulus, equilibrium density, and lattice constant of various crystal structures), melting temperature, liquid structure, liquidmore » density, self-diffusivity, viscosity, and vapor-liquid surface tension. We show that although the Ravelo and Baskes force field generally gives better agreement with the properties related to the solid phases of tin, the new MEAM force field gives better agreement with liquid tin properties.« less

DNA Polymorphism: A Comparison of Force Fields for Nucleic Acids

PubMed Central

Reddy, Swarnalatha Y.; Leclerc, Fabrice; Karplus, Martin

2003-01-01

The improvements of the force fields and the more accurate treatment of long-range interactions are providing more reliable molecular dynamics simulations of nucleic acids. The abilities of certain nucleic acid force fields to represent the structural and conformational properties of nucleic acids in solution are compared. The force fields are AMBER 4.1, BMS, CHARMM22, and CHARMM27; the comparison of the latter two is the primary focus of this paper. The performance of each force field is evaluated first on its ability to reproduce the B-DNA decamer d(CGATTAATCG)2 in solution with simulations in which the long-range electrostatics were treated by the particle mesh Ewald method; the crystal structure determined by Quintana et al. (1992) is used as the starting point for all simulations. A detailed analysis of the structural and solvation properties shows how well the different force fields can reproduce sequence-specific features. The results are compared with data from experimental and previous theoretical studies. PMID:12609851

Lipid14: The Amber Lipid Force Field

PubMed Central

2015-01-01

The AMBER lipid force field has been updated to create Lipid14, allowing tensionless simulation of a number of lipid types with the AMBER MD package. The modular nature of this force field allows numerous combinations of head and tail groups to create different lipid types, enabling the easy insertion of new lipid species. The Lennard-Jones and torsion parameters of both the head and tail groups have been revised and updated partial charges calculated. The force field has been validated by simulating bilayers of six different lipid types for a total of 0.5 μs each without applying a surface tension; with favorable comparison to experiment for properties such as area per lipid, volume per lipid, bilayer thickness, NMR order parameters, scattering data, and lipid lateral diffusion. As the derivation of this force field is consistent with the AMBER development philosophy, Lipid14 is compatible with the AMBER protein, nucleic acid, carbohydrate, and small molecule force fields. PMID:24803855

Neural mechanisms of the influence of popularity on adolescent ratings of music.

PubMed

Berns, Gregory S; Capra, C Monica; Moore, Sara; Noussair, Charles

2010-02-01

It is well-known that social influences affect consumption decisions. We used functional magnetic resonance imaging (fMRI) to elucidate the neural mechanisms associated with social influence with regard to a common consumer good: music. Our study population was adolescents, age 12-17. Music is a common purchase in this age group, and it is widely believed that adolescent behavior is influenced by perceptions of popularity in their reference group. Using 15-s clips of songs from MySpace.com, we obtained behavioral measures of preferences and neurobiological responses to the songs. The data were gathered with, and without, the overall popularity of the song revealed. Song popularity had a significant effect on the participants' likability ratings of the songs. fMRI results showed a strong correlation between the participants' rating and activity in the caudate nucleus, a region previously implicated in reward-driven actions. The tendency to change one's evaluation of a song was positively correlated with activation in the anterior insula and anterior cingulate, two regions that are associated with physiological arousal and negative affective states. Sensitivity to popularity was linked to lower activation levels in the middle temporal gyrus, suggesting a lower depth of musical semantic processing. Our results suggest that a principal mechanism whereby popularity ratings affect consumer choice is through the anxiety generated by the mismatch between one's own preferences and others'. This mismatch anxiety motivates people to switch their choices in the direction of the consensus. Our data suggest that this is a major force behind the conformity observed in music tastes in some teenagers. Copyright (c) 2009 Elsevier Inc. All rights reserved.

Physics or Fantasy?

ERIC Educational Resources Information Center

Slisko, Josip; Krokhin, Arkady

1995-01-01

Though the field of physics is moving toward more realistic problems and the use of computers and mathematical modeling to promote insightful treatment of physical problems, artificial problems still appear in textbooks in the field of electrostatics. Discusses physical arguments why one of the most popular textbook applications of Coulomb's Law…

Lorentz Body Force Induced by Traveling Magnetic Fields

NASA Technical Reports Server (NTRS)

Volz, M. P.; Mazuruk, K.

2003-01-01

The Lorentz force induced by a traveling magnetic field (TMF) in a cylindrical container has been calculated. The force can be used to control flow in dectrically conducting melts and the direction of the magnetic field and resulting flow can be reversed. A TMF can be used to partially cancel flow driven by buoyancy. The penetration of the field into the cylinder decreases as the frequency increases, and there exists an optimal value of frequency for which the resulting force is a maximum. Expressions for the Lorentz force in the limiting cases of low frequency and infinite cylinder are also given and compared to the numerical calculations.

Congregationalist Richard Cordley and the Impact of New England Cultural Imperialism in Kansas, 1857-1904

ERIC Educational Resources Information Center

Wilson, Nathan

2004-01-01

As a major social force throughout the nineteenth century, religion proved an important factor in the settlement of the American West. Yet the idea of a religious figure as a western hero has never emerged in the popular culture adaptations of the Western, since the clergy are usually portrayed as gentle, "soft," or even somewhat…

Variation of the Friction Coefficient for a Cylinder Rolling down an Inclined Board

ERIC Educational Resources Information Center

Yan, Zixiang; Xia, Heming; Lan, Yueheng; Xiao, Jinghua

2018-01-01

A cylinder rolling down an inclined board is a commonly seen and interesting object to study and it is also easy to experiment with and model. Following what has become a popular practice, we use smartphones to measure the angular acceleration of a cylinder rolling down a plane of different inclining angles. The friction force deviates from the…

Discrete Choice Modeling (DCM): An Exciting Marketing Research Survey Method for Educational Researchers.

ERIC Educational Resources Information Center

Berdie, Doug R.

Discrete Choice Marketing (DCM), a research technique that has become more popular in recent marketing research, is described. DCM is a method that forces people to look at the combination of relevant variables within each choice domain and, with each option fully defined in terms of the values for those variables, make a choice of options. DCM…

Do carbon offsets work? The role of forest management in greenhouse gas mitigation

Treesearch

Marie Oliver; Jeremy Fried

2013-01-01

As forest carbon offset projects become more popular, professional foresters are providing their expertise to support them. But when several members of the Society of American Foresters questioned the science and assumptions used to design the projects, the organization decided to convene a task force to examine whether these projects can provide the intended climate...

Changing Our Aim: Infiltrating Faculty with Information Literacy

ERIC Educational Resources Information Center

Cowan, Sandra; Eva, Nicole

2016-01-01

Librarians are stretched thin these days--budget cuts and decreasing numbers are forcing us to look at new ways of doing things. While the embedded information literacy model has gained popularity in the past number of years, it may be time for a new model of information literacy. We must arm teaching faculty with the tools they need to teach…

Factors Influencing Information Communication Technology (ICT) Acceptance and Use in Small and Medium Enterprises (SMEs) in Kenya

ERIC Educational Resources Information Center

Nyandoro, Cephus K.

2016-01-01

Research demonstrates that there is a gap in focusing understanding factors of information communication technology (ICT) acceptance and use in small and medium enterprises (SMEs). ICT is gaining popularity because it is a force in the economic growth equation. SMEs adopt ICT to promote their business strategy, performance, and growth. This study…

Area Handbook Series: Finland: A Country Study

DTIC Science & Technology

1988-12-01

79 DEMOGRAPHY ................................... 79 External M igration ........................... 81 Internal...blue-collar workers (see Demography ; Social Struc- ture, ch. 2). Along with the changes in social and in economic cir- cumstances went changes in popular...examination of the social forces involved in the for- mation of the Finnish state. C. Leonard Lundin’s Finland in the Second World War was a pioneering work

ff14ipq: A Self-Consistent Force Field for Condensed-Phase Simulations of Proteins

PubMed Central

2015-01-01

We present the ff14ipq force field, implementing the previously published IPolQ charge set for simulations of complete proteins. Minor modifications to the charge derivation scheme and van der Waals interactions between polar atoms are introduced. Torsion parameters are developed through a generational learning approach, based on gas-phase MP2/cc-pVTZ single-point energies computed of structures optimized by the force field itself rather than the quantum benchmark. In this manner, we sacrifice information about the true quantum minima in order to ensure that the force field maintains optimal agreement with the MP2/cc-pVTZ benchmark for the ensembles it will actually produce in simulations. A means of making the gas-phase torsion parameters compatible with solution-phase IPolQ charges is presented. The ff14ipq model is an alternative to ff99SB and other Amber force fields for protein simulations in programs that accommodate pair-specific Lennard–Jones combining rules. The force field gives strong performance on α-helical and β-sheet oligopeptides as well as globular proteins over microsecond time scale simulations, although it has not yet been tested in conjunction with lipid and nucleic acid models. We show how our choices in parameter development influence the resulting force field and how other choices that may have appeared reasonable would actually have led to poorer results. The tools we developed may also aid in the development of future fixed-charge and even polarizable biomolecular force fields. PMID:25328495

Thermodynamic properties for applications in chemical industry via classical force fields.

PubMed

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.

Multifield Galileons and higher codimension branes

DOE PAGES

Hinterbichler, Kurt; Trodden, Mark; Wesley, Daniel

2010-12-07

We studied a multi-field generalizations of the galileon - a popular idea of how to modify gravity to account for the acceleration of the universe. We derived an extremely restrictive theory of multiple galileon fields, and explored some properties of this theory, including proving a general non-renormalization theorem: multi-field galileons are not renormalized quantum mechanically to any loop in perturbation theory.

The influence of inhomogeneous magnetic field over a NdFeB guideway on levitation force of the HTS bulk maglev system

NASA Astrophysics Data System (ADS)

Zhao, Lifeng; Deng, Jiangtao; Li, Linbo; Feng, Ning; Wei, Pu; Lei, Wei; Jiang, Jing; Wang, Xiqin; Zhang, Yong; Zhao, Yong

2018-04-01

Dynamic responses of high temperature superconducting bulk to inhomogeneous magnetic field distribution of permanent magnet guideway, as well as enlarged amplitude of magnetic field obtained by partially covering the permanent magnet guideway (PMG) with iron sheets in different thickness, are investigated. Experiments show that the instantaneous levitation force increases with the increase of the variation rate of magnetic field (dB/dt). Meanwhile, inhomogeneous magnetic field from PMG causes the decay of levitation force. The decay of levitation force almost increases linearly with the increase of alternating magnetic field amplitude. It should be very important for the application of high-speed maglev system.

U.S. Field Artillery after World War I: Modernizing the Force While Downsizing

DTIC Science & Technology

2014-06-13

weapons, and tactics. It convened several boards to assess the requirements for an effective field artillery force, studying the materiel and......weapons, and tactics. It convened several boards to assess the requirements for an effective field artillery force, studying the materiel and

The Energetics of Motivated Cognition: A Force-Field Analysis

ERIC Educational Resources Information Center

Kruglanski, Arie W.; Belanger, Jocelyn J.; Chen, Xiaoyan; Kopetz, Catalina; Pierro, Antonio; Mannetti, Lucia

2012-01-01

A force-field theory of motivated cognition is presented and applied to a broad variety of phenomena in social judgment and self-regulation. Purposeful cognitive activity is assumed to be propelled by a "driving force" and opposed by a "restraining force". "Potential" driving force represents the maximal amount of energy an individual is prepared…

The Ehrenfest force field: Topology and consequences for the definition of an atom in a molecule.

PubMed

Martín Pendás, A; Hernández-Trujillo, J

2012-10-07

The Ehrenfest force is the force acting on the electrons in a molecule due to the presence of the other electrons and the nuclei. There is an associated force field in three-dimensional space that is obtained by the integration of the corresponding Hermitian quantum force operator over the spin coordinates of all of the electrons and the space coordinates of all of the electrons but one. This paper analyzes the topology induced by this vector field and its consequences for the definition of molecular structure and of an atom in a molecule. Its phase portrait reveals: that the nuclei are attractors of the Ehrenfest force, the existence of separatrices yielding a dense partitioning of three-dimensional space into disjoint regions, and field lines connecting the attractors through these separatrices. From the numerical point of view, when the Ehrenfest force field is obtained as minus the divergence of the kinetic stress tensor, the induced topology was found to be highly sensitive to choice of gaussian basis sets at long range. Even the use of large split valence and highly uncontracted basis sets can yield spurious critical points that may alter the number of attraction basins. Nevertheless, at short distances from the nuclei, in general, the partitioning of three-dimensional space with the Ehrenfest force field coincides with that induced by the gradient field of the electron density. However, exceptions are found in molecules where the electron density yields results in conflict with chemical intuition. In these cases, the molecular graphs of the Ehrenfest force field reveal the expected atomic connectivities. This discrepancy between the definition of an atom in a molecule between the two vector fields casts some doubts on the physical meaning of the integration of Ehrenfest forces over the basins of the electron density.

Bubble Dynamics, Two-Phase Flow, and Boiling Heat Transfer in Microgravity

NASA Technical Reports Server (NTRS)

Chung, Jacob N.

1996-01-01

The objective of the research is to study the feasibility of employing an external force to replace the buoyancy force in order to maintain nucleate boiling in microgravity. We have found that a bulk velocity field, an electric field and an acoustic field could each play the role of the gravity field in microgravity. Nucleate boiling could be maintained by any one of the three external force fields in space.

Study on the bubble transport mechanism in an acoustic standing wave field.

PubMed

Xi, Xiaoyu; Cegla, Frederic B; Lowe, Michael; Thiemann, Andrea; Nowak, Till; Mettin, Robert; Holsteyns, Frank; Lippert, Alexander

2011-12-01

The use of bubbles in applications such as surface chemistry, drug delivery, and ultrasonic cleaning etc. has been enormously popular in the past two decades. It has been recognized that acoustically-driven bubbles can be used to disturb the flow field near a boundary in order to accelerate physical or chemical reactions on the surface. The interactions between bubbles and a surface have been studied experimentally and analytically. However, most of the investigations focused on violently oscillating bubbles (also known as cavitation bubble), less attention has been given to understand the interactions between moderately oscillating bubbles and a boundary. Moreover, cavitation bubbles were normally generated in situ by a high intensity laser beam, little experimental work has been carried out to study the translational trajectory of a moderately oscillating bubble in an acoustic field and subsequent interactions with the surface. This paper describes the design of an ultrasonic test cell and explores the mechanism of bubble manipulation within the test cell. The test cell consists of a transducer, a liquid medium and a glass backing plate. The acoustic field within the multi-layered stack was designed in such a way that it was effectively one dimensional. This was then successfully simulated by a one dimensional network model. The model can accurately predict the impedance of the test cell as well as the mode shape (distribution of particle velocity and stress/pressure field) within the whole assembly. The mode shape of the stack was designed so that bubbles can be pushed from their injection point onto a backing glass plate. Bubble radial oscillation was simulated by a modified Keller-Miksis equation and bubble translational motion was derived from an equation obtained by applying Newton's second law to a bubble in a liquid medium. Results indicated that the bubble trajectory depends on the acoustic pressure amplitude and initial bubble size: an increase of pressure amplitude or a decrease of bubble size forces bubbles larger than their resonant size to arrive at the target plate at lower heights, while the trajectories of smaller bubbles are less influenced by these factors. The test cell is also suitable for testing the effects of drag force on the bubble motion and for studying the bubble behavior near a surface. Copyright © 2011 Elsevier B.V. All rights reserved.

Using an electrohydraulic ankle foot orthosis to study modifications in feedforward control during locomotor adaptation to force fields applied in stance

PubMed Central

Noel, Martin; Fortin, Karine; Bouyer, Laurent J

2009-01-01

Background Adapting to external forces during walking has been proposed as a tool to improve locomotion after central nervous system injury. However, sensorimotor integration during walking varies according to the timing in the gait cycle, suggesting that adaptation may also depend on gait phases. In this study, an ElectroHydraulic AFO (EHO) was used to apply forces specifically during mid-stance and push-off to evaluate if feedforward movement control can be adapted in these 2 gait phases. Methods Eleven healthy subjects walked on a treadmill before (3 min), during (5 min) and after (5 min) exposure to 2 force fields applied by the EHO (mid-stance/push-off; ~10 Nm, towards dorsiflexion). To evaluate modifications in feedforward control, strides with no force field ('catch strides') were unexpectedly inserted during the force field walking period. Results When initially exposed to a mid-stance force field (FF20%), subjects showed a significant increase in ankle dorsiflexion velocity. Catches applied early into the FF20% were similar to baseline (P > 0.99). Subjects gradually adapted by returning ankle velocity to baseline over ~50 strides. Catches applied thereafter showed decreased ankle velocity where the force field was normally applied, indicating the presence of feedforward adaptation. When initially exposed to a push-off force field (FF50%), plantarflexion velocity was reduced in the zone of force field application. No adaptation occurred over the 5 min exposure. Catch strides kinematics remained similar to control at all times, suggesting no feedforward adaptation. As a control, force fields assisting plantarflexion (-3.5 to -9.5 Nm) were applied and increased ankle plantarflexion during push-off, confirming that the lack of kinematic changes during FF50% catch strides were not simply due to a large ankle impedance. Conclusion Together these results show that ankle exoskeletons such as the EHO can be used to study phase-specific adaptive control of the ankle during locomotion. Our data suggest that, for short duration exposure, a feedforward modification in torque output occurs during mid-stance but not during push-off. These findings are important for the design of novel rehabilitation methods, as they suggest that the ability to use resistive force fields for training may depend on targeted gait phases. PMID:19493356

Using an electrohydraulic ankle foot orthosis to study modifications in feedforward control during locomotor adaptation to force fields applied in stance.

PubMed

Noel, Martin; Fortin, Karine; Bouyer, Laurent J

2009-06-03

Adapting to external forces during walking has been proposed as a tool to improve locomotion after central nervous system injury. However, sensorimotor integration during walking varies according to the timing in the gait cycle, suggesting that adaptation may also depend on gait phases. In this study, an ElectroHydraulic AFO (EHO) was used to apply forces specifically during mid-stance and push-off to evaluate if feedforward movement control can be adapted in these 2 gait phases. Eleven healthy subjects walked on a treadmill before (3 min), during (5 min) and after (5 min) exposure to 2 force fields applied by the EHO (mid-stance/push-off; approximately 10 Nm, towards dorsiflexion). To evaluate modifications in feedforward control, strides with no force field ('catch strides') were unexpectedly inserted during the force field walking period. When initially exposed to a mid-stance force field (FF 20%), subjects showed a significant increase in ankle dorsiflexion velocity. Catches applied early into the FF 20% were similar to baseline (P > 0.99). Subjects gradually adapted by returning ankle velocity to baseline over approximately 50 strides. Catches applied thereafter showed decreased ankle velocity where the force field was normally applied, indicating the presence of feedforward adaptation. When initially exposed to a push-off force field (FF 50%), plantarflexion velocity was reduced in the zone of force field application. No adaptation occurred over the 5 min exposure. Catch strides kinematics remained similar to control at all times, suggesting no feedforward adaptation. As a control, force fields assisting plantarflexion (-3.5 to -9.5 Nm) were applied and increased ankle plantarflexion during push-off, confirming that the lack of kinematic changes during FF 50% catch strides were not simply due to a large ankle impedance. Together these results show that ankle exoskeletons such as the EHO can be used to study phase-specific adaptive control of the ankle during locomotion. Our data suggest that, for short duration exposure, a feedforward modification in torque output occurs during mid-stance but not during push-off. These findings are important for the design of novel rehabilitation methods, as they suggest that the ability to use resistive force fields for training may depend on targeted gait phases.

Forced-air warming design: evaluation of intake filtration, internal microbial buildup, and airborne-contamination emissions.

PubMed

Reed, Mike; Kimberger, Oliver; McGovern, Paul D; Albrecht, Mark C

2013-08-01

Forced-air warming devices are effective for the prevention of surgical hypothermia. However, these devices intake nonsterile floor-level air, and it is unknown whether they have adequate filtration measures to prevent the internal buildup or emission of microbial contaminants. We rated the intake filtration efficiency of a popular current-generation forced-air warming device (Bair Hugger model 750, Arizant Healthcare) using a monodisperse sodium chloride aerosol in the laboratory. We further sampled 23 forced-air warming devices (same model) in daily hospital use for internal microbial buildup and airborne-contamination emissions via swabbing and particle counting. Laboratory testing found the intake filter to be 63.8% efficient. Swabbing detected microorganisms within 100% of the forced-air warming blowers sampled, with isolates of coagulase-negative staphylococci, mold, and micrococci identified. Particle counting showed 96% of forced-air warming blowers to be emitting significant levels of internally generated airborne contaminants out of the hose end. These findings highlight the need for upgraded intake filtration, preferably high-efficiency particulate air filtration (99.97% efficient), on current-generation forced-air warming devices to reduce contamination buildup and emission risks.

Axial strength test for round flat faced versus capsule shaped bilayer tablets.

PubMed

Franck, Jason; Abebe, Admassu; Keluskar, Rekha; Martin, Kyle; Majumdar, Antara; Kottala, Niranjan; Stamato, Howard

2015-03-01

There has been increasing interest in fixed dose combination (FDC) therapy. Multi-layer tablets are a popular choice among various technologies to deliver FDCs. In most cases, round flat faced tooling is used in testing tablets as they have the simplest geometry. However, shaped tooling is more common for commercial products and may have an effect on bilayer tablet strength. Capsule shaped bilayer tablets, similar to a commercial image, and holders conforming to the tablet topology, were compared with similar round flat faced bilayer tablets and their corresponding holders. Bilayer tablets were subjected to an axial test device, until fracture and the quantitative breaking force value was recorded. As the second layer compression force increases, regardless of holder design, an increase in breaking force occurs as expected. This consistent trend provides insight regarding the breaking force of capsule shaped bilayer tablets. The results of this study show that at lower second layer compression forces, tablet geometry does not significantly impact the results. However, at higher compression forces, a significant difference in breaking force between tablet geometries exists. Therefore, using a test geometry close to the final commercial tablet image is recommended to have the most accurate prediction for tablet breakage.

Radiation Forces and Torques without Stress (Tensors)

ERIC Educational Resources Information Center

Bohren, Craig F.

2011-01-01

To understand radiation forces and torques or to calculate them does not require invoking photon or electromagnetic field momentum transfer or stress tensors. According to continuum electromagnetic theory, forces and torques exerted by radiation are a consequence of electric and magnetic fields acting on charges and currents that the fields induce…

Force-Field Prediction of Materials Properties in Metal-Organic Frameworks

PubMed Central

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

Deep eutectic solvent formation: a structural view using molecular dynamics simulations with classical force fields

NASA Astrophysics Data System (ADS)

Mainberger, Sebastian; Kindlein, Moritz; Bezold, Franziska; Elts, Ekaterina; Minceva, Mirjana; Briesen, Heiko

2017-06-01

Deep eutectic solvents (DES) have gained a reputation as inexpensive and easy to handle ionic liquid analogues. This work employs molecular dynamics (MD) to simulate a variety of DES. The hydrogen bond acceptor (HBA) choline chloride was paired with the hydrogen bond donors (HBD) glycerol, 1,4-butanediol, and levulinic acid. Levulinic acid was also paired with the zwitterionic HBA betaine. In order to evaluate the reliability of data MD simulations can provide for DES, two force fields were compared: the Merck Molecular Force Field and the General Amber Force Field with two different sets of partial charges for the latter. The force fields were evaluated by comparing available experimental thermodynamic and transport properties against simulated values. Structural analysis was performed on the eutectic systems and compared to non-eutectic compositions. All force fields could be validated against certain experimental properties, but performance varied depending on the system and property in question. While extensive hydrogen bonding was found for all systems, details about the contribution of individual groups strongly varied among force fields. Interaction potentials revealed that HBA-HBA interactions weaken linearly with increasing HBD ratio, while HBD-HBD interactions grew disproportionally in magnitude, which might hint at the eutectic composition of a system.

Commensurability effects in the critical forces of a superconducting film with Kagomé pinning array at submatching fields

NASA Astrophysics Data System (ADS)

Vizarim, Nicolas P.; Carlone, Maicon; Verga, Lucas G.; Venegas, Pablo A.

2017-09-01

Using molecular dynamics simulations, we find the commensurability force peaks in a two-dimensional superconducting thin-film with a Kagomé pinning array. A transport force is applied in two mutually perpendicular directions, and the magnetic field is increased up to the first matching field. Usually the condition to have pronounced force peaks in systems with periodic pinning is associated to the rate between the applied magnetic field and the first matching field, it must be an integer or a rational fraction. Here, we show that another condition must be satisfied, the vortex ground state must be ordered. Our calculations show that the pinning size and strength may dramatically change the vortex ground state. Small pinning radius and high values of pinning strength may lead to disordered vortex configurations, which fade the critical force peaks. The critical forces show anisotropic behavior, but the same dependence on pinning strength and radius is observed for both driven force directions. Different to cases where the applied magnetic field is higher than the first matching field, here the depinning process begins with vortices weakly trapped on top of a pinning site and not with interstitial vortices. Our results are in good agreement with recent experimental results.

Quantitative Assessment of Force Fields on Both Low-Energy Conformational Basins and Transition-State Regions of the (ϕ-ψ) Space.

PubMed

Liu, Zhiwei; Ensing, Bernd; Moore, Preston B

2011-02-08

The free energy surfaces (FESs) of alanine dipeptide are studied to illustrate a new strategy to assess the performance of classical molecular mechanics force field on the full range of the (ϕ-ψ) conformational space. The FES is obtained from metadynamics simulations with five commonly used force fields and from ab initio density functional theory calculations in both gas phase and aqueous solution. The FESs obtained at the B3LYP/6-311+G(2d,p)//B3LYP/6-31G(d,p) level of theory are validated by comparison with previously reported MP2 and LMP2 results as well as with experimentally obtained probability distribution between the C5-β (or β-PPII) and αR states. A quantitative assessment is made for each force field in three conformational basins, LeRI (C5-β-C7eq), LeRII (β2-αR), and LeRIII(αL-C7ax-αD) as well as three transition-state regions linking the above conformational basins. The performance of each force field is evaluated in terms of the average free energy of each region in comparison with that of the ab initio results. We quantify how well a force field FES matches the ab initio FES through the calculation of the standard deviation of a free energy difference map between the two FESs. The results indicate that the performance varies largely from region to region or from force field to force field. Although not one force field is able to outperform all others in all conformational areas, the OPLSAA/L force field gives the best performance overall, followed by OPLSAA and AMBER03. For the three top performers, the average free energies differ from the corresponding ab initio values from within the error range (<0.4 kcal/mol) to ∼1.5 kcal/mol for the low-energy regions and up to ∼2.0 kcal/mol for the transition-state regions. The strategy presented and the results obtained here should be useful for improving the parametrization of force fields targeting both accuracy in the energies of conformers and the transition-state barriers.

Teaching Striking/Fielding Concepts in Cricket

ERIC Educational Resources Information Center

Turner, Adrian P.

2004-01-01

This article presents activities for developing striking/fielding concepts in modified cricket games. Though not as familiar to American children, cricket is emerging as the second (to soccer) most popular game in the world. The novelty of the skills provides an appropriate learning challenge for all students while reinforcing concepts and…

Thought Field Therapy: A Former Insider's Experience

ERIC Educational Resources Information Center

Pignotti, Monica

2007-01-01

Thought Field Therapy (TFT) is a novel therapy that employs finger tapping on purported acupressure points. Over the past decade, TFT, promoted on the Internet and through testimonials of fast cures, has gained popularity with therapists, including clinical social workers. Although TFT claims to cure a wide variety of psychological and physical…

Efficacy of Ethnographic Research in Education

ERIC Educational Resources Information Center

Sajan, K. S.; Sindhu, M.

2014-01-01

Ethnographic research is an emerging research technique in the field of education. Ethnographic research was a procedure usually used in anthropology but now it is getting popular in educational field. This kind of research relies on qualitative data, its perspective is holistic and its procedures of data analysis involve contextualization. Data…

The influence of centrifugal forces on the B field structure of an axially symmetric equilibrium magnetosphere

NASA Technical Reports Server (NTRS)

Ye, Gang; Voigt, Gerd-Hannes

1989-01-01

A model is presented of an axially symmetric pole-on magnetosphere in MHD force balance, in which both plasma thermal pressure gradients and centrifugal force are taken into account. Assuming that planetary rotation leads to differentially rotating magnetotail field lines, the deformation of magnetotail field lines under the influence of both thermal plasma pressure and centrifugal forces was calculated. Analytic solutions to the Grad-Shafranov equation are presented, which include the centrifugal force term. It is shown that the nonrotational magnetosphere with hot thermal plasma leads to a field configuration without a toroidal B(phi) component and without field-aligned Birkeland currents. The other extreme, a rapidly rotating magnetosphere with cold plasma, leads to a configuration in which plasma must be confined within a thin disk in a plane where the radial magnetic field component B(r) vanishes locally.

Particles with nonlinear electric response: Suppressing van der Waals forces by an external field.

PubMed

Soo, Heino; Dean, David S; Krüger, Matthias

2017-01-01

We study the classical thermal component of Casimir, or van der Waals, forces between point particles with highly anharmonic dipole Hamiltonians when they are subjected to an external electric field. Using a model for which the individual dipole moments saturate in a strong field (a model that mimics the charges in a neutral, perfectly conducting sphere), we find that the resulting Casimir force depends strongly on the strength of the field, as demonstrated by analytical results. For a certain angle between the external field and center-to-center axis, the fluctuation force can be tuned and suppressed to arbitrarily small values. We compare the forces between these particles with those between particles with harmonic Hamiltonians and also provide a simple formula for asymptotically large external fields, which we expect to be generally valid for the case of saturating dipole moments.

Preface: Special Topic: From Quantum Mechanics to Force Fields.

PubMed

Piquemal, Jean-Philip; Jordan, Kenneth D

2017-10-28

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.

Preface: Special Topic: From Quantum Mechanics to Force Fields

NASA Astrophysics Data System (ADS)

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.

Ponderomotive Force in the Presence of Electric Fields

NASA Technical Reports Server (NTRS)

Khazanov, G. V.; Krivorutsky, E. N.

2013-01-01

This paper presents averaged equations of particle motion in an electromagnetic wave of arbitrary frequency with its wave vector directed along the ambient magnetic field. The particle is also subjected to an E cross B drift and a background electric field slowly changing in space and acting along the magnetic field line. The fields, wave amplitude, and the wave vector depend on the coordinate along the magnetic field line. The derivations of the ponderomotive forces are done by assuming that the drift velocity in the ambient magnetic field is comparable to the particle velocity. Such a scenario leads to new ponderomotive forces, dependent on the wave magnetic field intensity, and, as a result, to the additional energy exchange between the wave and the plasma particles. It is found that the parallel electric field can lead to the change of the particle-wave energy exchange rate comparable to that produced by the previously discussed ponderomotive forces.

Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc04531j

PubMed Central

Lagardère, Louis; Jolly, Luc-Henri; Lipparini, Filippo; Aviat, Félix; Stamm, Benjamin; Jing, Zhifeng F.; Harger, Matthew; Torabifard, Hedieh; Cisneros, G. Andrés; Schnieders, Michael J.; Gresh, Nohad; Maday, Yvon; Ren, Pengyu Y.; Ponder, Jay W.

2017-01-01

We present Tinker-HP, a massively MPI parallel package dedicated to classical molecular dynamics (MD) and to multiscale simulations, using advanced polarizable force fields (PFF) encompassing distributed multipoles electrostatics. Tinker-HP is an evolution of the popular Tinker package code that conserves its simplicity of use and its reference double precision implementation for CPUs. Grounded on interdisciplinary efforts with applied mathematics, Tinker-HP allows for long polarizable MD simulations on large systems up to millions of atoms. We detail in the paper the newly developed extension of massively parallel 3D spatial decomposition to point dipole polarizable models as well as their coupling to efficient Krylov iterative and non-iterative polarization solvers. The design of the code allows the use of various computer systems ranging from laboratory workstations to modern petascale supercomputers with thousands of cores. Tinker-HP proposes therefore the first high-performance scalable CPU computing environment for the development of next generation point dipole PFFs and for production simulations. Strategies linking Tinker-HP to Quantum Mechanics (QM) in the framework of multiscale polarizable self-consistent QM/MD simulations are also provided. The possibilities, performances and scalability of the software are demonstrated via benchmarks calculations using the polarizable AMOEBA force field on systems ranging from large water boxes of increasing size and ionic liquids to (very) large biosystems encompassing several proteins as well as the complete satellite tobacco mosaic virus and ribosome structures. For small systems, Tinker-HP appears to be competitive with the Tinker-OpenMM GPU implementation of Tinker. As the system size grows, Tinker-HP remains operational thanks to its access to distributed memory and takes advantage of its new algorithmic enabling for stable long timescale polarizable simulations. Overall, a several thousand-fold acceleration over a single-core computation is observed for the largest systems. The extension of the present CPU implementation of Tinker-HP to other computational platforms is discussed. PMID:29732110

Fast Bayesian approach for modal identification using forced vibration data considering the ambient effect

NASA Astrophysics Data System (ADS)

Ni, Yan-Chun; Zhang, Feng-Liang

2018-05-01

Modal identification based on vibration response measured from real structures is becoming more popular, especially after benefiting from the great improvement of the measurement technology. The results are reliable to estimate the dynamic performance, which fits the increasing requirement of different design configurations of the new structures. However, the high-quality vibration data collection technology calls for a more accurate modal identification method to improve the accuracy of the results. Through the whole measurement process of dynamic testing, there are many aspects that will cause the rise of uncertainty, such as measurement noise, alignment error and modeling error, since the test conditions are not directly controlled. Depending on these demands, a Bayesian statistical approach is developed in this work to estimate the modal parameters using the forced vibration response of structures, simultaneously considering the effect of the ambient vibration. This method makes use of the Fast Fourier Transform (FFT) of the data in a selected frequency band to identify the modal parameters of the mode dominating this frequency band and estimate the remaining uncertainty of the parameters correspondingly. In the existing modal identification methods for forced vibration, it is generally assumed that the forced vibration response dominates the measurement data and the influence of the ambient vibration response is ignored. However, ambient vibration will cause modeling error and affect the accuracy of the identified results. The influence is shown in the spectra as some phenomena that are difficult to explain and irrelevant to the mode to be identified. These issues all mean that careful choice of assumptions in the identification model and fundamental formulation to account for uncertainty are necessary. During the calculation, computational difficulties associated with calculating the posterior statistics are addressed. Finally, a fast computational algorithm is proposed so that the method can be practically implemented. Numerical verification with synthetic data and applicable investigation with full-scale field structures data are all carried out for the proposed method.

Heart of the Hearth: Making the Popular Clean, Not the Clean Popular - Technology Research, Development, and Tools for Clean Biomass Cookstoves

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

Gist, Ryan

This technical report summarizes the work completed by BioLite in fulfilment of the US DOE EERE award. The work plan focused on three key objectives: developing an optimized combustion system that demonstrates high combustion efficiency and low PM 2.5 and CO emissions, integrate the system into popular stove phenotypes – side-fed rocket stove architecture like the BioLite HomeStove, and the Patsari chimney stove in Mexico such that they maintain their important phenotypical characteristics, independently evaluate quantitative fuel and emissions performance of the integrated ‘Turbo-Patsari’ in Mexican households. The project activities were organized into six major tasks: A. Develop, fabricate, andmore » test proof-of-concept prototypes B. Develop field prototypes, assess user feedback and field performance C. Define revised stove design for pre-production model, Identify manufacturing requirements and estimated cost to build, Conduct reliability, emissions, and performance testing of pre-production Turbo-Patsari D. Build pre-production Turbo-Patsari stove combustion cores E. Conduct pre-production field trials F. Summarize field trial results and evaluate Turbo-Patsari for potential volume production. A two-pronged approach was adopted for the above tasks. The first involved building a modular test platform that allowed parametric variation of multiple stove design parameters that directly affect its performance – heat output, thermal efficiency, and emissions. The second part of the approach comprised of building a surrogate Patsari based on GIRA’s specifications that could then be modified or retrofitted for optimum performance based on the learnings from the modular test platform. The following sections of the report will describe the findings of tests on these platform, the subsequent development, design, and installation of the Turbo-Patsari, and finally the in-home field trial.« less

Error analysis regarding the calculation of nonlinear force-free field

NASA Astrophysics Data System (ADS)

Liu, S.; Zhang, H. Q.; Su, J. T.

2012-02-01

Magnetic field extrapolation is an alternative method to study chromospheric and coronal magnetic fields. In this paper, two semi-analytical solutions of force-free fields (Low and Lou in Astrophys. J. 352:343, 1990) have been used to study the errors of nonlinear force-free (NLFF) fields based on force-free factor α. Three NLFF fields are extrapolated by approximate vertical integration (AVI) Song et al. (Astrophys. J. 649:1084, 2006), boundary integral equation (BIE) Yan and Sakurai (Sol. Phys. 195:89, 2000) and optimization (Opt.) Wiegelmann (Sol. Phys. 219:87, 2004) methods. Compared with the first semi-analytical field, it is found that the mean values of absolute relative standard deviations (RSD) of α along field lines are about 0.96-1.19, 0.63-1.07 and 0.43-0.72 for AVI, BIE and Opt. fields, respectively. While for the second semi-analytical field, they are about 0.80-1.02, 0.67-1.34 and 0.33-0.55 for AVI, BIE and Opt. fields, respectively. As for the analytical field, the calculation error of <| RSD|> is about 0.1˜0.2. It is also found that RSD does not apparently depend on the length of field line. These provide the basic estimation on the deviation of extrapolated field obtained by proposed methods from the real force-free field.

Design principles for high–pressure force fields: Aqueous TMAO solutions from ambient to kilobar pressures

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

Hölzl, Christoph; Horinek, Dominik, E-mail: dominik.horinek@ur.de; Kibies, Patrick

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 treatmentmore » 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.« less

Critical Comparison of Biomembrane Force Fields: Protein-Lipid Interactions at the Membrane Interface.

PubMed

Sandoval-Perez, Angelica; Pluhackova, Kristyna; Böckmann, Rainer A

2017-05-09

Molecular dynamics (MD) simulations offer the possibility to study biological processes at high spatial and temporal resolution often not reachable by experiments. Corresponding biomolecular force field parameters have been developed for a wide variety of molecules ranging from inorganic ligands and small organic molecules over proteins and lipids to nucleic acids. Force fields have typically been parametrized and validated on thermodynamic observables and structural characteristics of individual compounds, e.g. of soluble proteins or lipid bilayers. Less strictly, due to the added complexity and missing experimental data to compare to, force fields have hardly been tested on the properties of mixed systems, e.g. on protein-lipid systems. Their selection and combination for mixed systems is further complicated by the partially differing parametrization strategies. Additionally, the presence of other compounds in the system may shift the subtle balance of force field parameters. Here, we assessed the protein-lipid interactions as described in the four atomistic force fields GROMOS54a7, CHARMM36 and the two force field combinations Amber14sb/Slipids and Amber14sb/Lipid14. Four observables were compared, focusing on the membrane-water interface: the conservation of the secondary structure of transmembrane proteins, the positioning of transmembrane peptides relative to the lipid bilayer, the insertion depth of side chains of unfolded peptides absorbed at the membrane interface, and the ability to reproduce experimental insertion energies of Wimley-White peptides at the membrane interface. Significant differences between the force fields were observed that affect e.g. membrane insertion depths and tilting of transmembrane peptides.

Design principles for high-pressure force fields: Aqueous TMAO solutions from ambient to kilobar pressures.

PubMed

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.

Spinmotive force due to domain wall motion in high field regime

NASA Astrophysics Data System (ADS)

Ieda, Jun'ichi; Yamane, Yuta; Maekawa, Sadamichi

2012-02-01

Spinmotive force associated with a moving vortex domain wall is investigated numerically. Dynamics of magnetization textures such as a domain wall exerts a non-conservative spin-force on conduction electrons [1], offering a new concept of magnetic devices [2]. This spinmotive force in permalloy nanowires has been detected by voltage measurement [3] where magnitude of the signal is limited less than 500 nV. Theoretically it is suggested that the spinmotive force signal increases as a function of external magnetic fields. At higher magnetic fields, however, the wall propagation mode becomes rather chaotic involving transformations of the wall structure and it remains to be seen how the spinmotive force appears. Numerical simulations show that the spinmotive force scales with the field even in a field range where the wall motion is no longer associated coherent precession. This feature has been tested in a recent experiment [4]. Further enhancement of the spinmotive force is explored by designing ferromagnetic nanostructures [5] and materials. [1] S. Barnes and S. Maekawa, PRL (2007). [2] S. Barnes, J. Ieda, and S. Maekawa, APL (2006). [3] S. A. Yang et al., PRL (2009). [4] M. Hayashi, J. Ieda et al., submitted. [5] Y. Yamane, J. Ieda et al., APEX (2011).

Relationship of scattering phase shifts to special radiation force conditions for spheres in axisymmetric wave-fields.

PubMed

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.

Systematic Validation of Protein Force Fields against Experimental Data

PubMed Central

Eastwood, Michael P.; Dror, Ron O.; Shaw, David E.

2012-01-01

Molecular dynamics simulations provide a vehicle for capturing the structures, motions, and interactions of biological macromolecules in full atomic detail. The accuracy of such simulations, however, is critically dependent on the force field—the mathematical model used to approximate the atomic-level forces acting on the simulated molecular system. Here we present a systematic and extensive evaluation of eight different protein force fields based on comparisons of experimental data with molecular dynamics simulations that reach a previously inaccessible timescale. First, through extensive comparisons with experimental NMR data, we examined the force fields' abilities to describe the structure and fluctuations of folded proteins. Second, we quantified potential biases towards different secondary structure types by comparing experimental and simulation data for small peptides that preferentially populate either helical or sheet-like structures. Third, we tested the force fields' abilities to fold two small proteins—one α-helical, the other with β-sheet structure. The results suggest that force fields have improved over time, and that the most recent versions, while not perfect, provide an accurate description of many structural and dynamical properties of proteins. PMID:22384157

77 FR 14006 - Record of Decision for the Military Housing Privatization Initiative Hurlburt Field and Eglin Air...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-03-08

... DEPARTMENT OF DEFENSE Department of the Air Force Record of Decision for the Military Housing Privatization Initiative Hurlburt Field and Eglin Air Force Base, Florida, Final Environmental Impact Statement... Field and Eglin Air Force Base, Florida, Final Environmental Impact Statement (FEIS). The MHPI ROD...

High-Frequency Intermuscular Coherence between Arm Muscles during Robot-Mediated Motor Adaptation

PubMed Central

Pizzamiglio, Sara; De Lillo, Martina; Naeem, Usman; Abdalla, Hassan; Turner, Duncan L.

2017-01-01

Adaptation of arm reaching in a novel force field involves co-contraction of upper limb muscles, but it is not known how the co-ordination of multiple muscle activation is orchestrated. We have used intermuscular coherence (IMC) to test whether a coherent intermuscular coupling between muscle pairs is responsible for novel patterns of activation during adaptation of reaching in a force field. Subjects (N = 16) performed reaching trials during a null force field, then during a velocity-dependent force field and then again during a null force field. Reaching trajectory error increased during early adaptation to the force-field and subsequently decreased during later adaptation. Co-contraction in the majority of all possible muscle pairs also increased during early adaptation and decreased during later adaptation. In contrast, IMC increased during later adaptation and only in a subset of muscle pairs. IMC consistently occurred in frequencies between ~40–100 Hz and during the period of arm movement, suggesting that a coherent intermuscular coupling between those muscles contributing to adaptation enable a reduction in wasteful co-contraction and energetic cost during reaching. PMID:28119620

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

PubMed

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

2006-04-27

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

Magnetic field exposure stiffens regenerating plant protoplast cell walls.

PubMed

Haneda, Toshihiko; Fujimura, Yuu; Iino, Masaaki

2006-02-01

Single suspension-cultured plant cells (Catharanthus roseus) and their protoplasts were anchored to a glass plate and exposed to a magnetic field of 302 +/- 8 mT for several hours. Compression forces required to produce constant cell deformation were measured parallel to the magnetic field by means of a cantilever-type force sensor. Exposure of intact cells to the magnetic field did not result in any changes within experimental error, while exposure of regenerating protoplasts significantly increased the measured forces and stiffened regenerating protoplasts. The diameters of intact cells or regenerating protoplasts were not changed after exposure to the magnetic field. Measured forces for regenerating protoplasts with and without exposure to the magnetic field increased linearly with incubation time, with these forces being divided into components based on the elasticity of synthesized cell walls and cytoplasm. Cell wall synthesis was also measured using a cell wall-specific fluorescent dye, and no changes were noted after exposure to the magnetic field. Analysis suggested that exposure to the magnetic field roughly tripled the Young's modulus of the newly synthesized cell wall without any lag.

Structural learning in feedforward and feedback control.

PubMed

Yousif, Nada; Diedrichsen, Jörn

2012-11-01

For smooth and efficient motor control, the brain needs to make fast corrections during the movement to resist possible perturbations. It also needs to adapt subsequent movements to improve future performance. It is important that both feedback corrections and feedforward adaptation need to be made based on noisy and often ambiguous sensory data. Therefore, the initial response of the motor system, both for online corrections and adaptive responses, is guided by prior assumptions about the likely structure of perturbations. In the context of correcting and adapting movements perturbed by a force field, we asked whether these priors are hard wired or whether they can be modified through repeated exposure to differently shaped force fields. We found that both feedback corrections to unexpected perturbations and feedforward adaptation to a new force field changed, such that they were appropriate to counteract the type of force field that participants had experienced previously. We then investigated whether these changes were driven by a common mechanism or by two separate mechanisms. Participants experienced force fields that were either temporally consistent, causing sustained adaptation, or temporally inconsistent, causing little overall adaptation. We found that the consistent force fields modified both feedback and feedforward responses. In contrast, the inconsistent force field modified the temporal shape of feedback corrections but not of the feedforward adaptive response. These results indicate that responses to force perturbations can be modified in a structural manner and that these modifications are at least partly dissociable for feedback and feedforward control.

Structural learning in feedforward and feedback control

PubMed Central

Diedrichsen, Jörn

2012-01-01

For smooth and efficient motor control, the brain needs to make fast corrections during the movement to resist possible perturbations. It also needs to adapt subsequent movements to improve future performance. It is important that both feedback corrections and feedforward adaptation need to be made based on noisy and often ambiguous sensory data. Therefore, the initial response of the motor system, both for online corrections and adaptive responses, is guided by prior assumptions about the likely structure of perturbations. In the context of correcting and adapting movements perturbed by a force field, we asked whether these priors are hard wired or whether they can be modified through repeated exposure to differently shaped force fields. We found that both feedback corrections to unexpected perturbations and feedforward adaptation to a new force field changed, such that they were appropriate to counteract the type of force field that participants had experienced previously. We then investigated whether these changes were driven by a common mechanism or by two separate mechanisms. Participants experienced force fields that were either temporally consistent, causing sustained adaptation, or temporally inconsistent, causing little overall adaptation. We found that the consistent force fields modified both feedback and feedforward responses. In contrast, the inconsistent force field modified the temporal shape of feedback corrections but not of the feedforward adaptive response. These results indicate that responses to force perturbations can be modified in a structural manner and that these modifications are at least partly dissociable for feedback and feedforward control. PMID:22896725

How scientists perceive the evolutionary origin of human traits: Results of a survey study.

PubMed

Tuomisto, Hanna; Tuomisto, Matleena; Tuomisto, Jouni T

2018-03-01

Various hypotheses have been proposed for why the traits distinguishing humans from other primates originally evolved, and any given trait may have been explained both as an adaptation to different environments and as a result of demands from social organization or sexual selection. To find out how popular the different explanations are among scientists, we carried out an online survey among authors of recent scientific papers in journals covering relevant fields of science (paleoanthropology, paleontology, ecology, evolution, human biology). Some of the hypotheses were clearly more popular among the 1,266 respondents than others, but none was universally accepted or rejected. Even the most popular of the hypotheses were assessed "very likely" by <50% of the respondents, but many traits had 1-3 hypotheses that were found at least moderately likely by >70% of the respondents. An ordination of the hypotheses identified two strong gradients. Along one gradient, the hypotheses were sorted by their popularity, measured by the average credibility score given by the respondents. The second gradient separated all hypotheses postulating adaptation to swimming or diving into their own group. The average credibility scores given for different subgroups of the hypotheses were not related to respondent's age or number of publications authored. However, (paleo)anthropologists were more critical of all hypotheses, and much more critical of the water-related ones, than were respondents representing other fields of expertise. Although most respondents did not find the water-related hypotheses likely, only a small minority found them unscientific. The most popular hypotheses were based on inherent drivers; that is, they assumed the evolution of a trait to have been triggered by the prior emergence of another human-specific behavioral or morphological trait, but opinions differed as to which of the traits came first.

Force-field prediction of materials properties in metal-organic frameworks

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

Boyd, Peter G.; Moosavi, Seyed Mohamad; Witman, Matthew

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 bemore » observed when looking at properties sensitive to framework vibrational modes. As a result, this observation is more pronounced upon the introduction of framework charges.« less

Flexible Force Field Parameterization through Fitting on the Ab Initio-Derived Elastic Tensor

PubMed Central

2017-01-01

Constructing functional forms and their corresponding force field parameters for the metal–linker interface of metal–organic frameworks is challenging. We propose fitting these parameters on the elastic tensor, computed from ab initio density functional theory calculations. The advantage of this top-down approach is that it becomes evident if functional forms are missing when components of the elastic tensor are off. As a proof-of-concept, a new flexible force field for MIL-47(V) is derived. Negative thermal expansion is observed and framework flexibility has a negligible effect on adsorption and transport properties for small guest molecules. We believe that this force field parametrization approach can serve as a useful tool for developing accurate flexible force field models that capture the correct mechanical behavior of the full periodic structure. PMID:28661672

Force-field prediction of materials properties in metal-organic frameworks

DOE PAGES

Boyd, Peter G.; Moosavi, Seyed Mohamad; Witman, Matthew; ...

2016-12-23

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 bemore » observed when looking at properties sensitive to framework vibrational modes. As a result, this observation is more pronounced upon the introduction of framework charges.« less

Estimating Tool–Tissue Forces Using a 3-Degree-of-Freedom Robotic Surgical Tool

PubMed Central

Zhao, Baoliang; Nelson, Carl A.

2016-01-01

Robot-assisted minimally invasive surgery (MIS) has gained popularity due to its high dexterity and reduced invasiveness to the patient; however, due to the loss of direct touch of the surgical site, surgeons may be prone to exert larger forces and cause tissue damage. To quantify tool–tissue interaction forces, researchers have tried to attach different kinds of sensors on the surgical tools. This sensor attachment generally makes the tools bulky and/or unduly expensive and may hinder the normal function of the tools; it is also unlikely that these sensors can survive harsh sterilization processes. This paper investigates an alternative method by estimating tool–tissue interaction forces using driving motors' current, and validates this sensorless force estimation method on a 3-degree-of-freedom (DOF) robotic surgical grasper prototype. The results show that the performance of this method is acceptable with regard to latency and accuracy. With this tool–tissue interaction force estimation method, it is possible to implement force feedback on existing robotic surgical systems without any sensors. This may allow a haptic surgical robot which is compatible with existing sterilization methods and surgical procedures, so that the surgeon can obtain tool–tissue interaction forces in real time, thereby increasing surgical efficiency and safety. PMID:27303591

Estimating Tool-Tissue Forces Using a 3-Degree-of-Freedom Robotic Surgical Tool.

PubMed

Zhao, Baoliang; Nelson, Carl A

2016-10-01

Robot-assisted minimally invasive surgery (MIS) has gained popularity due to its high dexterity and reduced invasiveness to the patient; however, due to the loss of direct touch of the surgical site, surgeons may be prone to exert larger forces and cause tissue damage. To quantify tool-tissue interaction forces, researchers have tried to attach different kinds of sensors on the surgical tools. This sensor attachment generally makes the tools bulky and/or unduly expensive and may hinder the normal function of the tools; it is also unlikely that these sensors can survive harsh sterilization processes. This paper investigates an alternative method by estimating tool-tissue interaction forces using driving motors' current, and validates this sensorless force estimation method on a 3-degree-of-freedom (DOF) robotic surgical grasper prototype. The results show that the performance of this method is acceptable with regard to latency and accuracy. With this tool-tissue interaction force estimation method, it is possible to implement force feedback on existing robotic surgical systems without any sensors. This may allow a haptic surgical robot which is compatible with existing sterilization methods and surgical procedures, so that the surgeon can obtain tool-tissue interaction forces in real time, thereby increasing surgical efficiency and safety.

Driving reconnection in sheared magnetic configurations with forced fluctuations

NASA Astrophysics Data System (ADS)

Pongkitiwanichakul, Peera; Makwana, Kirit D.; Ruffolo, David

2018-02-01

We investigate reconnection of magnetic field lines in sheared magnetic field configurations due to fluctuations driven by random forcing by means of numerical simulations. The simulations are performed with an incompressible, pseudo-spectral magnetohydrodynamics code in 2D where we take thick, resistively decaying, current-sheet like sheared magnetic configurations which do not reconnect spontaneously. We describe and test the forcing that is introduced in the momentum equation to drive fluctuations. It is found that the forcing does not change the rate of decay; however, it adds and removes energy faster in the presence of the magnetic shear structure compared to when it has decayed away. We observe that such a forcing can induce magnetic reconnection due to field line wandering leading to the formation of magnetic islands and O-points. These reconnecting field lines spread out as the current sheet decays with time. A semi-empirical formula is derived which reasonably explains the formation and spread of O-points. We find that reconnection spreads faster with stronger forcing and longer correlation time of forcing, while the wavenumber of forcing does not have a significant effect. When the field line wandering becomes large enough, the neighboring current sheets with opposite polarity start interacting, and then the magnetic field is rapidly annihilated. This work is useful to understand how forced fluctuations can drive reconnection in large scale current structures in space and astrophysical plasmas that are not susceptible to reconnection.

Debating the Study of the Past: A Historical Analysis of American History Curriculum and Instruction between 1890 and 1920

ERIC Educational Resources Information Center

Galligan, Mark N.

2014-01-01

This paper presents the research design, rationale, and the results of a historical document-based research project to answer the following two-part question: How do popular and dominant political, social, and economic forces affect the creation and delivery of American history curriculum in public schools between 1890 and 1920 and how is this…

Urban and built-up land area changes in the United States: an empirical investigation of determinants.

Treesearch

Ralph J. Alig; Robert G. Healy

1987-01-01

Conversion of commodity-producing rural lands to urban and other built-up uses received considerable attention in the professional literature and in the popular press in the early 1980s (U.S. Department of Agriculture and U.S. Council on Environmental Quality 1981 ; Fischel 1982; Raup 1980; Brown, et al. 1982). Although some have concluded that the forces encouraging...

Woman to Woman: Coming Together for Positive Change--Using Empowerment and Popular Education to Prevent HIV in Women

ERIC Educational Resources Information Center

Romero, Lisa; Wallerstein, Nina; Lucero, Julie; Fredine, Heidi Grace; Keefe, Joanna; O'Connell, JoAnne

2006-01-01

HIV risk is the product of social, cultural, economic, and interpersonal forces that create sex-role definitions and expectations that can lead to gender inequalities in health. Woman to Woman: Coming Together for Positive Change is an HIV/AIDS prevention intervention that takes into account that choices and actions may be constrained by poverty,…

The Strategic Rationale for Special Operations Forces Employment

DTIC Science & Technology

1991-06-07

the United States consider " second best strategies"O.- Since American popular opinion is generally against the ... language school 4ar SF soldiers. Some SF officers, varrant officers and noncommissioned officers, and all PSYOP and CA cfficers, study languaes at the vell...of SOF, and examines the effects of American political culture on the national security policy-making apparatus of the nation. The net result is

The Media and the Image of War. Study Guide. Episode #724. America's Defense Monitor, Educational TV for the Classroom.

ERIC Educational Resources Information Center

Rizzo, Claudia

This program examines the series of myths generated by the media about war, peace, and the use of force. This episode explores the emergence of the popular interpretation of violence by "good" citizens who use violence to produce positive results during wartime. The study guide offers questions to use before viewing the video, questions to follow…

Molecular Mechanics

PubMed Central

Vanommeslaeghe, Kenno; Guvench, Olgun; MacKerell, Alexander D.

2014-01-01

Molecular Mechanics (MM) force fields are the methods of choice for protein simulations, which are essential in the study of conformational flexibility. Given the importance of protein flexibility in drug binding, MM is involved in most if not all Computational Structure-Based Drug Discovery (CSBDD) projects. This section introduces the reader to the fundamentals of MM, with a special emphasis on how the target data used in the parametrization of force fields determine their strengths and weaknesses. Variations and recent developments such as polarizable force fields are discussed. The section ends with a brief overview of common force fields in CSBDD. PMID:23947650

Trauma risk management (TRiM) in the UK Armed Forces.

PubMed

Greenberg, N; Langston, V; Jones, N

2008-06-01

Trauma Risk Management (TRiM) is a novel system of post incident management which intend to allow commanders to provide appropriate support to their subordinates in the aftermath of traumatic events. Given the current very considerable operational tempo being experienced by the majority of the UK Armed Forces, it is perhaps not surprising that TRiM has been in use in both Iraq and Afghanistan. Although TRiM originated from within the Royal Marines, it is now widely used in both the Royal Navy and Army; there are also plans to introduce it into specific components of the Royal Air Force such as for the RAF Regiment. This paper aims to explore the basis behind the TRiM system and to explore the evidence for its growing popularity within hierarchical organisations such as the military.

A data-driven decomposition approach to model aerodynamic forces on flapping airfoils

NASA Astrophysics Data System (ADS)

Raiola, Marco; Discetti, Stefano; Ianiro, Andrea

2017-11-01

In this work, we exploit a data-driven decomposition of experimental data from a flapping airfoil experiment with the aim of isolating the main contributions to the aerodynamic force and obtaining a phenomenological model. Experiments are carried out on a NACA 0012 airfoil in forward flight with both heaving and pitching motion. Velocity measurements of the near field are carried out with Planar PIV while force measurements are performed with a load cell. The phase-averaged velocity fields are transformed into the wing-fixed reference frame, allowing for a description of the field in a domain with fixed boundaries. The decomposition of the flow field is performed by means of the POD applied on the velocity fluctuations and then extended to the phase-averaged force data by means of the Extended POD approach. This choice is justified by the simple consideration that aerodynamic forces determine the largest contributions to the energetic balance in the flow field. Only the first 6 modes have a relevant contribution to the force. A clear relationship can be drawn between the force and the flow field modes. Moreover, the force modes are closely related (yet slightly different) to the contributions of the classic potential models in literature, allowing for their correction. This work has been supported by the Spanish MINECO under Grant TRA2013-41103-P.

Force, torque, linear momentum, and angular momentum in classical electr odynamics

NASA Astrophysics Data System (ADS)

Mansuripur, Masud

2017-10-01

The classical theory of electrodynamics is built upon Maxwell's equations and the concepts of electromagnetic (EM) field, force, energy, and momentum, which are intimately tied together by Poynting's theorem and by the Lorentz force law. Whereas Maxwell's equations relate the fields to their material sources, Poynting's theorem governs the flow of EM energy and its exchange between fields and material media, while the Lorentz law regulates the back-and-forth transfer of momentum between the media and the fields. An alternative force law, first proposed by Einstein and Laub, exists that is consistent with Maxwell's equations and complies with the conservation laws as well as with the requirements of special relativity. While the Lorentz law requires the introduction of hidden energy and hidden momentum in situations where an electric field acts on a magnetized medium, the Einstein-Laub (E-L) formulation of EM force and torque does not invoke hidden entities under such circumstances. Moreover, total force/torque exerted by EM fields on any given object turns out to be independent of whether the density of force/torque is evaluated using the law of Lorentz or that of Einstein and Laub. Hidden entities aside, the two formulations differ only in their predicted force and torque distributions inside matter. Such differences in distribution are occasionally measurable, and could serve as a guide in deciding which formulation, if either, corresponds to physical reality.

Toward Automated Benchmarking of Atomistic Force Fields: Neat Liquid Densities and Static Dielectric Constants from the ThermoML Data Archive.

PubMed

Beauchamp, Kyle A; Behr, Julie M; Rustenburg, Ariën S; Bayly, Christopher I; Kroenlein, Kenneth; Chodera, John D

2015-10-08

Atomistic molecular simulations are a powerful way to make quantitative predictions, but the accuracy of these predictions depends entirely on the quality of the force field employed. Although experimental measurements of fundamental physical properties offer a straightforward approach for evaluating force field quality, the bulk of this information has been tied up in formats that are not machine-readable. Compiling benchmark data sets of physical properties from non-machine-readable sources requires substantial human effort and is prone to the accumulation of human errors, hindering the development of reproducible benchmarks of force-field accuracy. Here, we examine the feasibility of benchmarking atomistic force fields against the NIST ThermoML data archive of physicochemical measurements, which aggregates thousands of experimental measurements in a portable, machine-readable, self-annotating IUPAC-standard format. As a proof of concept, we present a detailed benchmark of the generalized Amber small-molecule force field (GAFF) using the AM1-BCC charge model against experimental measurements (specifically, bulk liquid densities and static dielectric constants at ambient pressure) automatically extracted from the archive and discuss the extent of data available for use in larger scale (or continuously performed) benchmarks. The results of even this limited initial benchmark highlight a general problem with fixed-charge force fields in the representation low-dielectric environments, such as those seen in binding cavities or biological membranes.

A transferable force field for CdS-CdSe-PbS-PbSe solid systems

NASA Astrophysics Data System (ADS)

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.

Effects of different force fields on the structural character of α synuclein β-hairpin peptide (35-56) in aqueous environment.

PubMed

Kundu, Sangeeta

2018-02-01

The hallmark of Parkinson's disease (PD) is the intracellular protein aggregation forming Lewy Bodies (LB) and Lewy neuritis which comprise mostly of a protein, alpha synuclein (α-syn). Molecular dynamics (MD) simulation methods can augment experimental techniques to understand misfolding and aggregation pathways with atomistic resolution. The quality of MD simulations for proteins and peptides depends greatly on the accuracy of empirical force fields. The aim of this work is to investigate the effects of different force fields on the structural character of β hairpin fragment of α-syn (residues 35-56) peptide in aqueous solution. Six independent MD simulations are done in explicit solvent using, AMBER03, AMBER99SB, GROMOS96 43A1, GROMOS96 53A6, OPLS-AA, and CHARMM27 force fields with CMAP corrections. The performance of each force field is assessed from several structural parameters such as root mean square deviation (RMSD), root mean square fluctuation (RMSF), radius of gyration (Rg), solvent accessible surface area (SASA), formation of β-turn, the stability of folded β-hairpin structure, and the favourable conformations obtained for different force fields. In this study, CMAP correction of CHARMM27 force field is found to overestimate the helical conformation, while GROMOS96 53A6 is found to most successfully capture the conformational dynamics of α-syn β-hairpin fragment as elicited from NMR.

Dynamo Induced by Time-periodic Force

NASA Astrophysics Data System (ADS)

Wei, Xing

2018-03-01

To understand the dynamo driven by time-dependent flow, e.g., turbulence, we investigate numerically the dynamo induced by time-periodic force in rotating magnetohydrodynamic flow and focus on the effect of force frequency on the dynamo action. It is found that the dynamo action depends on the force frequency. When the force frequency is near resonance the force can drive dynamo, but when it is far away from resonance dynamo fails. In the frequency range near resonance to support dynamo, the force frequency at resonance induces a weak magnetic field and magnetic energy increases as the force frequency deviates from the resonant frequency. This is opposite to the intuition that a strong flow at resonance will induce a strong field. It is because magnetic field nonlinearly couples with fluid flow in the self-sustained dynamo and changes the resonance of driving force and inertial wave.

Finger-Shaped GelForce: Sensor for Measuring Surface Traction Fields for Robotic Hand.

PubMed

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.

Field Trips as Teaching Tools in the Law Curriculum

ERIC Educational Resources Information Center

Higgins, Noelle; Dewhurst, Elaine; Watkins, Los

2012-01-01

While field trips are often employed in primary and even second level education as a pedagogical tool, aimed at exposing students to real life experiences, such activities are not as popular at third level (Falk and Balling, 1982; Muse, Chiarelott and Davidman, 1982; Anderson and Zhang, 2003). However, such experiential learning techniques can be…

Health Coaching: A Developing Field within Health Education

ERIC Educational Resources Information Center

Palmer, Stephen

2004-01-01

The health promotion and health education literature has references to health counselling. Yet, beyond the field of health, coaching has become a popular method to enhance and facilitate individual and group performance in business, sports, and personal areas of life. This paper focuses on the recent development of health coaching by practitioners…

A Case for Teaching Biotechnology

ERIC Educational Resources Information Center

Lazaros, Edward; Embree, Caleb

2016-01-01

Biotechnology is an innovative field that is consistently growing in popularity. It is important that students are taught about this technology at an early age, so they are motivated to join the field, or at least motivated to become informed citizens and consumers (Gonzalez, et al, 2013). An increase in biotechnology knowledge can result in an…

Colleges Use Field Representatives To Get Close to Potential Applicants.

ERIC Educational Resources Information Center

Gose, Ben

1997-01-01

Increasingly, colleges and universities are using field offices and representatives to recruit applicants at a distance from the institutions. Representatives often spend significant amounts of time with a single student. The practice is particularly popular among colleges wishing to build name recognition and to elevate a narrow market segment in…

Women's Role in Creating the Field of Health and Safety Communication.

ERIC Educational Resources Information Center

Madaus, Monica

1997-01-01

States that Crystal Eastman and Alice Hamilton, organizers of the Workers' Health Bureau, helped shape the early 20th-century health and safety communication field by targeting texts to professional and popular audiences which sought to prevent occupational accidents and disease by promoting voluntary efforts by employers, government regulation,…

Evaluation of reactive force fields for prediction of the thermo-mechanical properties of cellulose Iâ

Treesearch

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...

The calculation of transport phenomena in electromagnetically levitated metal droplets

NASA Technical Reports Server (NTRS)

El-Kaddah, N.; Szekely, J.

1982-01-01

A mathematical representation has been developed for the electromagnetic force field, fluid flow field, and solute concentration field of levitation-melted metal specimens. The governing equations consist of the conventional transport equations combined with the appropriate expressions for the electromagnetic force field. The predictions obtained by solving the governing equations numerically on a digital computer are in good agreement with lifting force and average temperature measurements reported in the literature.

Perspective: Ab initio force field methods derived from quantum mechanics

NASA Astrophysics Data System (ADS)

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.

Large-scale compensation of errors in pairwise-additive empirical force fields: comparison of AMBER intermolecular terms with rigorous DFT-SAPT calculations.

PubMed

Zgarbová, Marie; Otyepka, Michal; Sponer, Jirí; Hobza, Pavel; Jurecka, Petr

2010-09-21

The intermolecular interaction energy components for several molecular complexes were calculated using force fields available in the AMBER suite of programs and compared with Density Functional Theory-Symmetry Adapted Perturbation Theory (DFT-SAPT) values. The extent to which such comparison is meaningful is discussed. The comparability is shown to depend strongly on the intermolecular distance, which means that comparisons made at one distance only are of limited value. At large distances the coulombic and van der Waals 1/r(6) empirical terms correspond fairly well with the DFT-SAPT electrostatics and dispersion terms, respectively. At the onset of electronic overlap the empirical values deviate from the reference values considerably. However, the errors in the force fields tend to cancel out in a systematic manner at equilibrium distances. Thus, the overall performance of the force fields displays errors an order of magnitude smaller than those of the individual interaction energy components. The repulsive 1/r(12) component of the van der Waals expression seems to be responsible for a significant part of the deviation of the force field results from the reference values. We suggest that further improvement of the force fields for intermolecular interactions would require replacement of the nonphysical 1/r(12) term by an exponential function. Dispersion anisotropy and its effects are discussed. Our analysis is intended to show that although comparing the empirical and non-empirical interaction energy components is in general problematic, it might bring insights useful for the construction of new force fields. Our results are relevant to often performed force-field-based interaction energy decompositions.

Comparing Molecular Dynamics Force Fields in the Essential Subspace

PubMed Central

Gomez-Puertas, Paulino; Boomsma, Wouter; Lindorff-Larsen, Kresten

2015-01-01

The continued development and utility of molecular dynamics simulations requires improvements in both the physical models used (force fields) and in our ability to sample the Boltzmann distribution of these models. Recent developments in both areas have made available multi-microsecond simulations of two proteins, ubiquitin and Protein G, using a number of different force fields. Although these force fields mostly share a common mathematical form, they differ in their parameters and in the philosophy by which these were derived, and previous analyses showed varying levels of agreement with experimental NMR data. To complement the comparison to experiments, we have performed a structural analysis of and comparison between these simulations, thereby providing insight into the relationship between force-field parameterization, the resulting ensemble of conformations and the agreement with experiments. In particular, our results show that, at a coarse level, many of the motional properties are preserved across several, though not all, force fields. At a finer level of detail, however, there are distinct differences in both the structure and dynamics of the two proteins, which can, together with comparison with experimental data, help to select force fields for simulations of proteins. A noteworthy observation is that force fields that have been reparameterized and improved to provide a more accurate energetic description of the balance between helical and coil structures are difficult to distinguish from their “unbalanced” counterparts in these simulations. This observation implies that simulations of stable, folded proteins, even those reaching 10 microseconds in length, may provide relatively little information that can be used to modify torsion parameters to achieve an accurate balance between different secondary structural elements. PMID:25811178

Acoustic forcing of a liquid drop

NASA Technical Reports Server (NTRS)

Lyell, M. J.

1992-01-01

The development of systems such as acoustic levitation chambers will allow for the positioning and manipulation of material samples (drops) in a microgravity environment. This provides the capability for fundamental studies in droplet dynamics as well as containerless processing work. Such systems use acoustic radiation pressure forces to position or to further manipulate (e.g., oscillate) the sample. The primary objective was to determine the effect of a viscous acoustic field/tangential radiation pressure forcing on drop oscillations. To this end, the viscous acoustic field is determined. Modified (forced) hydrodynamic field equations which result from a consistent perturbation expansion scheme are solved. This is done in the separate cases of an unmodulated and a modulated acoustic field. The effect of the tangential radiation stress on the hydrodynamic field (drop oscillations) is found to manifest as a correction to the velocity field in a sublayer region near the drop/host interface. Moreover, the forcing due to the radiation pressure vector at the interface is modified by inclusion of tangential stresses.

Assessing implicit models for nonpolar mean solvation forces: The importance of dispersion and volume terms

PubMed Central

Wagoner, Jason A.; Baker, Nathan A.

2006-01-01

Continuum solvation models provide appealing alternatives to explicit solvent methods because of their ability to reproduce solvation effects while alleviating the need for expensive sampling. Our previous work has demonstrated that Poisson-Boltzmann methods are capable of faithfully reproducing polar explicit solvent forces for dilute protein systems; however, the popular solvent-accessible surface area model was shown to be incapable of accurately describing nonpolar solvation forces at atomic-length scales. Therefore, alternate continuum methods are needed to reproduce nonpolar interactions at the atomic scale. In the present work, we address this issue by supplementing the solvent-accessible surface area model with additional volume and dispersion integral terms suggested by scaled particle models and Weeks–Chandler–Andersen theory, respectively. This more complete nonpolar implicit solvent model shows very good agreement with explicit solvent results and suggests that, although often overlooked, the inclusion of appropriate dispersion and volume terms are essential for an accurate implicit solvent description of atomic-scale nonpolar forces. PMID:16709675

Dynamic Analysis With Stress Mode Animation by the Integrated Force Method

NASA Technical Reports Server (NTRS)

Patnaik, Surya N.; Coroneos, Rula M.; Hopkins, Dale A.

1997-01-01

Dynamic animation of stresses and displacements, which complement each other, can be a useful tool in the analysis and design of structural components. At the present time only displacement-mode animation is available through the popular stiffness formulation. This paper attempts to complete this valuable visualization tool by augmenting the existing art with stress mode animation. The reformulated method of forces, which in the literature is known as the integrated force method (IFM), became the analyzer of choice for the development of stress mode animation because stresses are the primary unknowns of its dynamic analysis. Animation of stresses and displacements, which have been developed successfully through the IFM analyzers, is illustrated in several examples along with a brief introduction to IFM dynamic analysis. The usefulness of animation in design optimization is illustrated considering the spacer structure component of the International Space Station as an example. An overview of the integrated force method analysis code (IFM/ANALYZERS) is provided in the appendix.

Dielectrophoretic immobilization of proteins: Quantification by atomic force microscopy.

PubMed

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

2015-09-01

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

Molecular dynamics simulations of methane hydrate using polarizable force fields

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

Jiang, H.N.; Jordan, K.D.; Taylor, C.E.

2007-06-14

Molecular dynamics simulations of methane hydrate have been carried out using the polarizable AMOEBA and COS/G2 force fields. Properties calculated include the temperature dependence of the lattice constant, the OC and OO radial distribution functions, and the vibrational spectra. Both the AMOEBA and COS/G2 force fields are found to successfully account for the available experimental data, with overall somewhat better agreement with experiment being found for the AMOEBA model. Comparison is made with previous results obtained using TIP4P and SPC/E effective two-body force fields and the polarizable TIP4P-FQ force field, which allows for in-plane polarization only. Significant differences are foundmore » between the properties calculated using the TIP4P-FQ model and those obtained using the other models, indicating an inadequacy of restricting explicit polarization to in-plane onl« less

The Alexandria library, a quantum-chemical database of molecular properties for force field development.

PubMed

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.

The Alexandria library, a quantum-chemical database of molecular properties for force field development

NASA Astrophysics Data System (ADS)

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.

Molecular dynamics simulations of polarizable DNA in crystal environment

NASA Astrophysics Data System (ADS)

Babin, Volodymyr; Baucom, Jason; Darden, Thomas A.; Sagui, Celeste

We have investigated the role of the electrostatic description and cell environment in molecular dynamics (MD) simulations of DNA. Multiple unrestrained MD simulations of the DNA duplex d(CCAACGTTGG)2 have been carried out using two different force fields: a traditional description based on atomic point charges and a polarizable force field. For the time scales probed, and given the ?right? distribution of divalent ions, the latter performs better than the nonpolarizable force field. In particular, by imposing the experimental unit cell environment, an initial configuration with ideal B-DNA duplexes in the unit cell acquires sequence-dependent features that very closely resemble the crystallographic ones. Simultaneously, the all-atom root-mean-square coordinates deviation (RMSD) with respect to the crystallographic structure is seen to decay. At later times, the polarizable force field is able to maintain this lower RMSD, while the nonpolarizable force field starts to drift away.

The force-free configuration of flux ropes in geomagnetotail: Cluster observations

NASA Astrophysics Data System (ADS)

Yang, Y. Y.; Shen, C.; Zhang, Y. C.; Rong, Z. J.; Li, X.; Dunlop, M.; Ma, Y. H.; Liu, Z. X.; Carr, C. M.; Rème, H.

2014-08-01

Unambiguous knowledge of magnetic field structure and the electric current distribution is critical for understanding the origin, evolution, and related dynamic properties of magnetic flux ropes (MFRs). In this paper, a survey of 13 MFRs in the Earth's magnetotail are conducted by Cluster multipoint analysis, so that their force-free feature, i.e., the kind of magnetic field structure satisfying J × B = 0, can be probed directly. It is showed that the selected flux ropes with the bipolar signature of the south-north magnetic field component generally lie near the equatorial plane, as expected, and that the magnetic field gradient is rather weak near the axis center, where the curvature radius is large. The current density (up to several tens of nA/m2) reaches their maximum values as the center is approached. It is found that the stronger the current density, the smaller the angles between the magnetic field and current in MFRs. The direct observations show that only quasi force-free structure is observed, and it tends to appear in the low plasma beta regime (in agreement with the theoretic results). The quasi force-free region is generally found to be embedded in the central portion of the MFRs, where the current is approximately field aligned and proportional to the strength of core field. It is shown that ~60% of surveyed MFRs can be globally approximated as force free. The force-free factor α is found to be nonconstantly varied through the quasi force-free MFR, suggesting that the force-free structure is nonlinear.

Tailor-made force fields for crystal-structure prediction.

PubMed

Neumann, Marcus A

2008-08-14

A general procedure is presented to derive a complete set of force-field parameters for flexible molecules in the crystalline state on a case-by-case basis. The force-field parameters are fitted to the electrostatic potential as well as to accurate energies and forces generated by means of a hybrid method that combines solid-state density functional theory (DFT) calculations with an empirical van der Waals correction. All DFT calculations are carried out with the VASP program. The mathematical structure of the force field, the generation of reference data, the choice of the figure of merit, the optimization algorithm, and the parameter-refinement strategy are discussed in detail. The approach is applied to cyclohexane-1,4-dione, a small flexible ring. The tailor-made force field obtained for cyclohexane-1,4-dione is used to search for low-energy crystal packings in all 230 space groups with one molecule per asymmetric unit, and the most stable crystal structures are reoptimized in a second step with the hybrid method. The experimental crystal structure is found as the most stable predicted crystal structure both with the tailor-made force field and the hybrid method. The same methodology has also been applied successfully to the four compounds of the fourth CCDC blind test on crystal-structure prediction. For the five aforementioned compounds, the root-mean-square deviations between lattice energies calculated with the tailor-made force fields and the hybrid method range from 0.024 to 0.053 kcal/mol per atom around an average value of 0.034 kcal/mol per atom.

Evaluation of the attractive force of different types of new-generation magnetic attachment systems.

PubMed

Akin, Hakan; Coskun, M Emre; Akin, E Gulsah; Ozdemir, A Kemal

2011-03-01

Rare earth magnets have been used in prosthodontics, but their tendency for corrosion in the oral cavity and insufficient attractive forces limit long-term clinical application. The purpose of this study was to evaluate the attractive force of different types of new-generation magnetic attachment systems. The attractive force of the neodymium-iron-boron (Nd-Fe-B) and samarium-cobalt (Sm-Co) magnetic attachment systems, including closed-field (Hilop and Hicorex) and open-field (Dyna and Steco) systems, was measured in a universal testing machine (n=5). The data were statistically evaluated with 1-way ANOVA and post hoc Tukey-Kramer multiple comparison test (α=.05). The closed-field systems exhibited greater (P<.001) attractive force than the open-field systems. Moreover, there was a statistically significant difference in attractive force between Nd-Fe-B and Sm-Co magnets (P<.001). The strongest attractive force was found with the Hilop system (9.2 N), and the lowest force was found with the Steco system (2.3 N). The new generation of Nd-Fe-B closed-field magnets, along with improved technology, provides sufficient denture retention for clinical application. Copyright © 2011 The Editorial Council of the Journal of Prosthetic Dentistry. Published by Mosby, Inc. All rights reserved.

The UIST image slicing integral field unit

NASA Astrophysics Data System (ADS)

Ramsay Howat, S.; Todd, S.; Wells, M.; Hastings, P.

2006-06-01

The UKIRT Imager Spectrometer (UIST) contains a deployable integral field unit which is one of the most popular modes of this common-user instrument. In this paper, we review all aspects of the UIST IFU from the design and production of the aluminium mirrors to the integration with the telescope system during commissioning. Reduction of the integral field data is fully supported by the UKIRT data reduction pipeline, ORAC-DR.

Design and Implementation of a Compact Master-Slave Robotic System with Force Feedback and Energy Recycling

NASA Astrophysics Data System (ADS)

Li, Chunguang; Inoue, Yoshio; Liu, Tao; Shibata, Kyoko; Oka, Koichi

Master-slave control is becoming increasingly popular in the development of robotic systems which can provide rehabilitation training for hemiplegic patients with a unilaterally disabled limb. However, the system structures and control strategies of existent master-slave systems are always complex. An innovative master-slave system implementing force feedback and motion tracking for a rehabilitation robot is presented in this paper. The system consists of two identical motors with a wired connection, and the two motors are located at the master and slave manipulator sites respectively. The slave motor tracks the motion of the master motor directly driven by a patient. As well, the interaction force produced at the slave site is fed back to the patient. Therefore, the impaired limb driven by the slave motor can imitate the motion of the healthy limb controlling the master motor, and the patient can regulate the control force of the healthy limb properly according to the force sensation. The force sensing and motion tracking are achieved simultaneously with neither force sensors nor sophisticated control algorithms. The system is characterized by simple structure, bidirectional controllability, energy recycling, and force feedback without a force sensor. Test experiments on a prototype were conducted, and the results appraise the advantages of the system and demonstrate the feasibility of the proposed control scheme for a rehabilitation robot.

Fabrication and Properties of Composite Artificial Muscles Based on Nylon and a Shape Memory Alloy

NASA Astrophysics Data System (ADS)

Yin, Haibin; Zhou, Jia; Li, Junfeng; Joseph, Vincent S.

2018-05-01

This paper focuses on the design, fabrication and investigation of the mechanical properties of new artificial muscles formed by twisting and annealing. The artificial muscles designed by twisting nylon have become a popular topic in the field of smart materials due to their high mechanical performance with a large deformation and power density. However, the complexity of the heating and cooling system required to control the nylon muscle is a disadvantage, so we have proposed a composite artificial muscle for providing a direct electricity-driven actuation by integrating nylon and a shape memory alloy (SMA). In this paper, the design and fabrication process of these composite artificial muscles are introduced before their mechanical properties, which include the deformation, stiffness, load and response, are investigated. The results show that these composite artificial muscles that integrate nylon and a SMA provide better mechanical properties and yield up to a 44.1% deformation and 3.43 N driving forces. The good performance and direct electro-thermal actuation make these composite muscles ideal for driving robots in a method similar to human muscles.

Molecule-specific determination of atomic polarizabilities with the polarizable atomic multipole model.

PubMed

Woo Kim, Hyun; Rhee, Young Min

2012-07-30

Recently, many polarizable force fields have been devised to describe induction effects between molecules. In popular polarizable models based on induced dipole moments, atomic polarizabilities are the essential parameters and should be derived carefully. Here, we present a parameterization scheme for atomic polarizabilities using a minimization target function containing both molecular and atomic information. The main idea is to adopt reference data only from quantum chemical calculations, to perform atomic polarizability parameterizations even when relevant experimental data are scarce as in the case of electronically excited molecules. Specifically, our scheme assigns the atomic polarizabilities of any given molecule in such a way that its molecular polarizability tensor is well reproduced. We show that our scheme successfully works for various molecules in mimicking dipole responses not only in ground states but also in valence excited states. The electrostatic potential around a molecule with an externally perturbing nearby charge also exhibits a near-quantitative agreement with the reference data from quantum chemical calculations. The limitation of the model with isotropic atoms is also discussed to examine the scope of its applicability. Copyright © 2012 Wiley Periodicals, Inc.

Performance analysis of a bio-gasification based combined cycle power plant employing indirectly heated humid air turbine

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

Mukherjee, S., E-mail: sankha.deepp@gmail.com; Mondal, P., E-mail: mondal.pradip87@gmail.com; Ghosh, S., E-mail: sudipghosh.becollege@gmail.com

Rapid depletion of fossil fuel has forced mankind to look into alternative fuel resources. In this context, biomass based power generation employing gas turbine appears to be a popular choice. Bio-gasification based combined cycle provides a feasible solution as far as grid-independent power generation is concerned for rural electrification projects. Indirectly heated gas turbine cycles are promising alternatives as they avoid downstream gas cleaning systems. Advanced thermodynamic cycles have become an interesting area of study to improve plant efficiency. Water injected system is one of the most attractive options in this field of applications. This paper presents a theoretical modelmore » of a biomass gasification based combined cycle that employs an indirectly heated humid air turbine (HAT) in the topping cycle. Maximum overall electrical efficiency is found to be around 41%. Gas turbine specific air consumption by mass is minimum when pressure ratio is 6. The study reveals that, incorporation of the humidification process helps to improve the overall performance of the plant.« less

NONLINEAR FORCE-FREE FIELD MODELING OF A SOLAR ACTIVE REGION USING SDO/HMI AND SOLIS/VSM DATA

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

Thalmann, J. K.; Wiegelmann, T.; Pietarila, A.

2012-08-15

We use SDO/HMI and SOLIS/VSM photospheric magnetic field measurements to model the force-free coronal field above a solar active region, assuming magnetic forces dominate. We take measurement uncertainties caused by, e.g., noise and the particular inversion technique, into account. After searching for the optimum modeling parameters for the particular data sets, we compare the resulting nonlinear force-free model fields. We show the degree of agreement of the coronal field reconstructions from the different data sources by comparing the relative free energy content, the vertical distribution of the magnetic pressure, and the vertically integrated current density. Though the longitudinal and transversemore » magnetic flux measured by the VSM and HMI is clearly different, we find considerable similarities in the modeled fields. This indicates the robustness of the algorithm we use to calculate the nonlinear force-free fields against differences and deficiencies of the photospheric vector maps used as an input. We also depict how much the absolute values of the total force-free, virial, and the free magnetic energy differ and how the orientation of the longitudinal and transverse components of the HMI- and VSM-based model volumes compare to each other.« less

The harmonic force field of benzene. A local density functional study

NASA Astrophysics Data System (ADS)

Bérces, Attila; Ziegler, Tom

1993-03-01

The harmonic force field of benzene has been calculated by a method based on local density functional theory (LDF). The calculations were carried out employing a triple zeta basis set with triple polarization on hydrogen and double polarization on carbon. The LDF force field was compared to the empirical field due to Ozkabak, Goodman, and Thakur [A. G. Ozkabak, L. Goodman, and S. N. Thakur, J. Phys. Chem. 95, 9044 (1991)], which has served as a benchmark for theoretical calculations as well as the theoretical field based on scaled Hartree-Fock ab initio calculation due to Pulay, Fogarasi, and Boggs [P. Pulay, G. Fogarasi, and J. E. Boggs, J. Chem. Phys. 74, 3999 (1981)]. The calculated LDF force field is in excellent qualitative and very good quantitative agreement with the theoretical field proposed by Pulay, Fogarasi, and Boggs as well as the empirical field due to Ozkabak, Goodman, and Thakur. The LDF field is closest to the values of Pulay and co-workers in those cases where the force constants due to Pulay, Fogarasi, and Boggs and to Ozkabak, Goodman, and Thakur differ in sign or magnitude. The accuracy of the LDF force field was investigated by evaluating a number of eigenvalue and eigenfunction dependent quantities from the the LDF force constants. The quantities under investigation include vibrational frequencies of seven isotopomers, isotopic shifts, as well as absorption intensities. The calculations were performed at both theoretical optimized and approximate equilibrium reference geometries. The predicted frequencies are usually within 1%-2% compared to the empirical harmonic frequencies. The least accurate frequency deviates by 5% from the experimental value. The average deviations from the empirical harmonic frequencies of C6H6 and C6D6 are 16.7 cm-1 (1.5%) and 15.2 cm-1 (1.7%), respectively, not including CH stretching frequencies, in the case where a theoretical reference geometry was used. The accuracy of the out-of-plane force field is especially remarkable; the average deviations for the C6H6 and C6D6 frequencies, based on the LDF force field, are 9.4 cm-1 (1.2%) and 7.3 cm-1 (1.2%), respectively. The absorption intensities were not predicted as accurately as it was expected based on the size of the basis set applied. An analysis is provided to ensure that the force constants are not significantly affected by numerical errors due to the numerical integration scheme employed.

St. George Mivart as Popularizer of Zoology in Britain and America, 1869-1881.

PubMed

Swain, Emma E

2017-12-01

Recent scholarly attentions have shifted from key actors within the scientific elite and religious authorities to scientific practitioners and popularizers who used science to pursue a wide variety of cultural purposes. The Roman Catholic zoologist St. George Mivart (1827-1900) has typically been cast as a staunch anti-Darwinian ostracized by Darwin's inner circle of scientific naturalists. Understood as a popularizer of science, his position can be re-thought. Mivart did not operate on the periphery of Victorian science. Instead, his notable contributions to the fields of zoology and anatomy and his participation in debates about the origin of the human mind, consciousness, and soul made him a central figure in the changing landscape of late-Victorian scientific culture. Through the popular periodical press and his anatomy textbook for beginners, Mivart secured a reputation as a key spokesman for science and gained authority as a leading critic of agnostic scientific naturalism. Crown Copyright © 2017. Published by Elsevier Ltd. All rights reserved.

Multiloop atom interferometer measurements of chameleon dark energy in microgravity

NASA Astrophysics Data System (ADS)

Chiow, Sheng-wey; Yu, Nan

2018-02-01

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

Lipid-converter, a framework for lipid manipulations in molecular dynamics simulations

PubMed Central

Larsson, Per; Kasson, Peter M.

2014-01-01

Construction of lipid membrane and membrane protein systems for molecular dynamics simulations can be a challenging process. In addition, there are few available tools to extend existing studies by repeating simulations using other force fields and lipid compositions. To facilitate this, we introduce lipidconverter, a modular Python framework for exchanging force fields and lipid composition in coordinate files obtained from simulations. Force fields and lipids are specified by simple text files, making it easy to introduce support for additional force fields and lipids. The converter produces simulation input files that can be used for structural relaxation of the new membranes. PMID:25081234

Force field dependent solution properties of glycine oligomers

PubMed Central

Drake, Justin A.

2015-01-01

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

Folding Free Energy Landscape of the Decapeptide Chignolin

NASA Astrophysics Data System (ADS)

Dou, Xianghua; Wang, Jihua

Chignolin is an artificially designed ten-residue (GYDPETGTWG) folded peptide, which is the smallest protein and provides a good template for protein folding. In this work, we completed four explicit water molecular dynamics simulations of Chignolin folding using GROMOS and OPLS-AA force fields from extended initial states without any experiment informations. The four-folding free energy landscapes of the peptide has been drawn. The folded state of Chignolin has been successfully predicated based on the free energy landscapes. The four independent simulations gave similar results. (i) The four free energy landscapes have common characters. They are fairly smooth, barrierless, funnel-like and downhill without intermediate state, which consists with the experiment. (ii) The different extended initial structures converge at similar folded structures with the lowest free energy under GROMOS and OPLS-AA force fields. In the GROMOS force field, the backbone RMSD of the folded structures from the NMR native structure of Chignolin is only 0.114 nm, which is a stable structure in this force field. In the OPLS-AA force field, the similar results have been obtained. In addition, the smallest RMSD structure is in better agreement with the NMR native structure but unlikely stable in the force field.

The Introduction of Fields in Relation to Force

ERIC Educational Resources Information Center

Brunt, Marjorie; Brunt, Geoff

2012-01-01

The introduction of force at age 14-16 years is considered, starting with elementary student experiments using magnetic force fields. The meaningless use of terms such as "action" and "reaction", or "agent" and "receiver" is discussed. (Contains 6 figures.)

On radiation forces acting on a transparent nanoparticle in the field of a focused laser beam

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

Afanas'ev, A A; Rubinov, A N; Gaida, L S

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)

Vision and Control for UAVs: A Survey of General Methods and of Inexpensive Platforms for Infrastructure Inspection

PubMed Central

Máthé, Koppány; Buşoniu, Lucian

2015-01-01

Unmanned aerial vehicles (UAVs) have gained significant attention in recent years. Low-cost platforms using inexpensive sensor payloads have been shown to provide satisfactory flight and navigation capabilities. In this report, we survey vision and control methods that can be applied to low-cost UAVs, and we list some popular inexpensive platforms and application fields where they are useful. We also highlight the sensor suites used where this information is available. We overview, among others, feature detection and tracking, optical flow and visual servoing, low-level stabilization and high-level planning methods. We then list popular low-cost UAVs, selecting mainly quadrotors. We discuss applications, restricting our focus to the field of infrastructure inspection. Finally, as an example, we formulate two use-cases for railway inspection, a less explored application field, and illustrate the usage of the vision and control techniques reviewed by selecting appropriate ones to tackle these use-cases. To select vision methods, we run a thorough set of experimental evaluations. PMID:26121608

The Tai Chi in Star Formation

NASA Astrophysics Data System (ADS)

Li, Hua-bai

2017-10-01

Tai Chi, a Chinese martial art developed based on the laws of nature, emphasises how 'to conquer the unyielding with the yielding'. The recent observation of star formation shows that stars result from the interaction between gravity, turbulence and magnetic fields. This interaction again follows the nature rules that inspired Tai Chi. For example, if self-gravity is the force that dominates, the molecular cloud will collapse isotropically, which compresses magnetic field lines. The density of the yielding field lines increases until magnetic pressure reaches the critical value to support the cloud against the gravitational force in directions perpendicular to the field lines (Lorentz force). Then gravity gives way to Lorentz force, accumulating gas only along the field lines till the gas density achieves the critical value to again compress the field lines. The Tai Chi goes on in a self-similar way.

Driving Force of Plasma Bullet in Atmospheric-Pressure Plasma

NASA Astrophysics Data System (ADS)

Yambe, Kiyoyuki; Masuda, Seiya; Kondo, Shoma

2018-06-01

When plasma is generated by applying high-voltage alternating current (AC), the driving force of the temporally and spatially varying electric field is applied to the plasma. The strength of the driving force of the plasma at each spatial position is different because the electrons constituting the atmospheric-pressure nonequilibrium (cold) plasma move at a high speed in space. If the force applied to the plasma is accelerated only by the driving force, the plasma will be accelerated infinitely. The equilibrium between the driving force and the restricting force due to the collision between the plasma and neutral particles determines the inertial force and the drift velocity of the plasma. Consequently, the drift velocity depends on the strength of the time-averaged AC electric field. The pressure applied by the AC electric field equilibrates with the plasma pressure. From the law of conservation of energy, the pressure equilibrium is maintained by varying the drift velocity of the plasma.

Flows, Fields, and Forces in the Mars-Solar Wind Interaction

NASA Astrophysics Data System (ADS)

Halekas, J. S.; Brain, D. A.; Luhmann, J. G.; DiBraccio, G. A.; Ruhunusiri, S.; Harada, Y.; Fowler, C. M.; Mitchell, D. L.; Connerney, J. E. P.; Espley, J. R.; Mazelle, C.; Jakosky, B. M.

2017-11-01

We utilize suprathermal ion and magnetic field measurements from the Mars Atmosphere and Volatile EvolutioN (MAVEN) mission, organized by the upstream magnetic field, to investigate the morphology and variability of flows, fields, and forces in the Mars-solar wind interaction. We employ a combination of case studies and statistical investigations to characterize the interaction in both quasi-parallel and quasi-perpendicular regions and under high and low solar wind Mach number conditions. For the first time, we include a detailed investigation of suprathermal ion temperature and anisotropy. We find that the observed magnetic fields and suprathermal ion moments in the magnetosheath, bow shock, and upstream regions have observable asymmetries controlled by the interplanetary magnetic field, with particularly large asymmetries found in the ion parallel temperature and anisotropy. The greatest temperature anisotropies occur in quasi-perpendicular regions of the magnetosheath and under low Mach number conditions. These results have implications for the growth and evolution of wave-particle instabilities and their role in energy transport and dissipation. We utilize the measured parameters to estimate the average ion pressure gradient, J × B, and v × B macroscopic force terms. The pressure gradient force maintains nearly cylindrical symmetry, while the J × B force has larger asymmetries and varies in magnitude in comparison to the pressure gradient force. The v × B force felt by newly produced planetary ions exceeds the other forces in magnitude in the magnetosheath and upstream regions for all solar wind conditions.

A Demons algorithm for image registration with locally adaptive regularization.

PubMed

Cahill, Nathan D; Noble, J Alison; Hawkes, David J

2009-01-01

Thirion's Demons is a popular algorithm for nonrigid image registration because of its linear computational complexity and ease of implementation. It approximately solves the diffusion registration problem by successively estimating force vectors that drive the deformation toward alignment and smoothing the force vectors by Gaussian convolution. In this article, we show how the Demons algorithm can be generalized to allow image-driven locally adaptive regularization in a manner that preserves both the linear complexity and ease of implementation of the original Demons algorithm. We show that the proposed algorithm exhibits lower target registration error and requires less computational effort than the original Demons algorithm on the registration of serial chest CT scans of patients with lung nodules.

Effect of radiation processing on meat tenderisation

NASA Astrophysics Data System (ADS)

Kanatt, Sweetie R.; Chawla, S. P.; Sharma, Arun

2015-06-01

The effect of radiation processing (0, 2.5, 5 and 10 kGy) on the tenderness of three types of popularly consumed meat in India namely chicken, lamb and buffalo was investigated. In irradiated meat samples dose dependant reduction in water holding capacity, cooking yield and shear force was observed. Reduction in shear force upon radiation processing was more pronounced in buffalo meat. Protein and collagen solubility as well as TCA soluble protein content increased on irradiation. Radiation processing of meat samples resulted in some change in colour of meat. Results suggested that irradiation leads to dose dependant tenderization of meat. Radiation processing of meat at a dose of 2.5 kGy improved its texture and had acceptable odour.

Animal Magnetism: Metaphoric Cues Alter Perceptions of Romantic Partners and Relationships

PubMed Central

Hirsch, Kelly A.; Schlegel, Rebecca J.

2016-01-01

The psychological state of love is difficult to define, and we often rely on metaphors to communicate about this state and its constituent experiences. Commonly, these metaphors liken love to a physical force—it sweeps us off our feet, causes sparks to fly, and ignites flames of passion. Even the use of “attraction” to refer to romantic interest, commonplace in both popular and scholarly discourse, implies a force propelling two objects together. The present research examined the effects of exposing participants to a physical force (magnetism) on subsequent judgments of romantic outcomes. Across two studies, participants exposed to magnets reported greater levels of satisfaction, attraction, intimacy, and commitment. PMID:27227965

Molecular dynamics simulations of fluid cyclopropane with MP2/CBS-fitted intermolecular interaction potentials

NASA Astrophysics Data System (ADS)

Ho, Yen-Ching; Wang, Yi-Siang; Chao, Sheng D.

2017-08-01

Modeling fluid cycloalkanes with molecular dynamics simulations has proven to be a very challenging task partly because of lacking a reliable force field based on quantum chemistry calculations. In this paper, we construct an ab initio force field for fluid cyclopropane using the second-order Møller-Plesset perturbation theory. We consider 15 conformers of the cyclopropane dimer for the orientation sampling. Single-point energies at important geometries are calibrated by the coupled cluster with single, double, and perturbative triple excitation method. Dunning's correlation consistent basis sets (up to aug-cc-pVTZ) are used in extrapolating the interaction energies at the complete basis set limit. The force field parameters in a 9-site Lennard-Jones model are regressed by the calculated interaction energies without using empirical data. With this ab initio force field, we perform molecular dynamics simulations of fluid cyclopropane and calculate both the structural and dynamical properties. We compare the simulation results with those using an empirical force field and obtain a quantitative agreement for the detailed atom-wise radial distribution functions. The experimentally observed gross radial distribution function (extracted from the neutron scattering measurements) is well reproduced in our simulation. Moreover, the calculated self-diffusion coefficients and shear viscosities are in good agreement with the experimental data over a wide range of thermodynamic conditions. To the best of our knowledge, this is the first ab initio force field which is capable of competing with empirical force fields for simulating fluid cyclopropane.

Influence of Force Fields and Quantum Chemistry Approach on Spectral Densities of BChl a in Solution and in FMO Proteins

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

Chandrasekaran, Suryanarayanan; Aghtar, Mortaza; Valleau, Stéphanie

2015-08-06

Studies on light-harvesting (LH) systems have attracted much attention after the finding of long-lived quantum coherences in the exciton dynamics of the Fenna–Matthews–Olson (FMO) complex. In this complex, excitation energy transfer occurs between the bacteriochlorophyll a (BChl a) pigments. Two quantum mechanics/molecular mechanics (QM/MM) studies, each with a different force-field and quantum chemistry approach, reported different excitation energy distributions for the FMO complex. To understand the reasons for these differences in the predicted excitation energies, we have carried out a comparative study between the simulations using the CHARMM and AMBER force field and the Zerner intermediate neglect of differential orbitalmore » (ZINDO)/S and time-dependent density functional theory (TDDFT) quantum chemistry methods. The calculations using the CHARMM force field together with ZINDO/S or TDDFT always show a wider spread in the energy distribution compared to those using the AMBER force field. High- or low-energy tails in these energy distributions result in larger values for the spectral density at low frequencies. A detailed study on individual BChl a molecules in solution shows that without the environment, the density of states is the same for both force field sets. Including the environmental point charges, however, the excitation energy distribution gets broader and, depending on the applied methods, also asymmetric. The excitation energy distribution predicted using TDDFT together with the AMBER force field shows a symmetric, Gaussian-like distribution.« less

The adaptive buffered force QM/MM method in the CP2K and AMBER software packages

DOE PAGES

Mones, Letif; Jones, Andrew; Götz, Andreas W.; ...

2015-02-03

We present the implementation and validation of the adaptive buffered force (AdBF) quantum-mechanics/molecular-mechanics (QM/MM) method in two popular packages, CP2K and AMBER. The implementations build on the existing QM/MM functionality in each code, extending it to allow for redefinition of the QM and MM regions during the simulation and reducing QM-MM interface errors by discarding forces near the boundary according to the buffered force-mixing approach. New adaptive thermostats, needed by force-mixing methods, are also implemented. Different variants of the method are benchmarked by simulating the structure of bulk water, water autoprotolysis in the presence of zinc and dimethyl-phosphate hydrolysis usingmore » various semiempirical Hamiltonians and density functional theory as the QM model. It is shown that with suitable parameters, based on force convergence tests, the AdBF QM/MM scheme can provide an accurate approximation of the structure in the dynamical QM region matching the corresponding fully QM simulations, as well as reproducing the correct energetics in all cases. Adaptive unbuffered force-mixing and adaptive conventional QM/MM methods also provide reasonable results for some systems, but are more likely to suffer from instabilities and inaccuracies.« less

The adaptive buffered force QM/MM method in the CP2K and AMBER software packages

PubMed Central

Mones, Letif; Jones, Andrew; Götz, Andreas W; Laino, Teodoro; Walker, Ross C; Leimkuhler, Ben; Csányi, Gábor; Bernstein, Noam

2015-01-01

The implementation and validation of the adaptive buffered force (AdBF) quantum-mechanics/molecular-mechanics (QM/MM) method in two popular packages, CP2K and AMBER are presented. The implementations build on the existing QM/MM functionality in each code, extending it to allow for redefinition of the QM and MM regions during the simulation and reducing QM-MM interface errors by discarding forces near the boundary according to the buffered force-mixing approach. New adaptive thermostats, needed by force-mixing methods, are also implemented. Different variants of the method are benchmarked by simulating the structure of bulk water, water autoprotolysis in the presence of zinc and dimethyl-phosphate hydrolysis using various semiempirical Hamiltonians and density functional theory as the QM model. It is shown that with suitable parameters, based on force convergence tests, the AdBF QM/MM scheme can provide an accurate approximation of the structure in the dynamical QM region matching the corresponding fully QM simulations, as well as reproducing the correct energetics in all cases. Adaptive unbuffered force-mixing and adaptive conventional QM/MM methods also provide reasonable results for some systems, but are more likely to suffer from instabilities and inaccuracies. © 2015 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. PMID:25649827

The adaptive buffered force QM/MM method in the CP2K and AMBER software packages

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

Mones, Letif; Jones, Andrew; Götz, Andreas W.

We present the implementation and validation of the adaptive buffered force (AdBF) quantum-mechanics/molecular-mechanics (QM/MM) method in two popular packages, CP2K and AMBER. The implementations build on the existing QM/MM functionality in each code, extending it to allow for redefinition of the QM and MM regions during the simulation and reducing QM-MM interface errors by discarding forces near the boundary according to the buffered force-mixing approach. New adaptive thermostats, needed by force-mixing methods, are also implemented. Different variants of the method are benchmarked by simulating the structure of bulk water, water autoprotolysis in the presence of zinc and dimethyl-phosphate hydrolysis usingmore » various semiempirical Hamiltonians and density functional theory as the QM model. It is shown that with suitable parameters, based on force convergence tests, the AdBF QM/MM scheme can provide an accurate approximation of the structure in the dynamical QM region matching the corresponding fully QM simulations, as well as reproducing the correct energetics in all cases. Adaptive unbuffered force-mixing and adaptive conventional QM/MM methods also provide reasonable results for some systems, but are more likely to suffer from instabilities and inaccuracies.« less

Method and apparatus for removal of gaseous, liquid and particulate contaminants from molten metals

DOEpatents

Hobson, D.O.; Alexeff, I.; Sikka, V.K.

1987-08-10

Method and apparatus for removal of nonelectrically-conducting gaseous, liquid, and particulate contaminants from molten metal compositions by applying a force thereto. The force (commonly referred to as the Lorentz Force) exerted by simultaneous application of an electric field and a magnetic field on a molten conductor causes an increase, in the same direction as the force, in the apparent specific gravity thereof, but does not affect the nonconducting materials. This difference in apparent densities cause the nonconducting materials to ''float'' in the opposite direction from the Lorentz Force at a rapid rate. Means are further provided for removal of the contaminants and prevention of stirring due to rotational forces generated by the applied fields. 6 figs.

Method and apparatus for removal of gaseous, liquid and particulate contaminants from molten metals

DOEpatents

Hobson, David O.; Alexeff, Igor; Sikka, Vinod K.

1988-01-01

Method and apparatus for removal of nonelectrically-conducting gaseous, liquid, and particulate contaminants from molten metal compositions by applying a force thereto. The force (commonly referred to as the Lorentz Force) exerted by simultaneous application of an electric field and a magnetic field on a molten conductor causes an increase, in the same direction as the force, in the apparent specific gravity thereof, but does not affect the nonconducting materials. This difference in apparent densities cause the nonconducting materials to "float" in the opposite direction from the Lorentz Force at a rapid rate. Means are further provided for removal of the contaminants and prevention of stirring due to rotational forces generated by the applied fields.

Dissertations and Theses Roles Highlighted at Annual Meeting Session. California State University System's Thesis in Master's Degree Programs Discussed.

ERIC Educational Resources Information Center

Stanford, Serena W.

1987-01-01

The role of the thesis in graduate education at the 19 campuses of the California State University (CSU) was surveyed. It was found that a minimal number of disciplines at CSU restrict the choice of culminating the degree with the thesis. Only 15% of the programs systemwide force the thesis. The comprehensive examination was as popular as the…

Cyber Network Mission Dependencies

DTIC Science & Technology

2015-09-18

May Also Like” (YMAL) features of popular services like Amazon and Netflix . A mockup interface is shown in Figure 6. A supply agent would enter the...without causing serious harm to the execution of the mission. This idea is based on the technology of the Simian Army, implemented by Netflix and used...very successfully both there and at Amazon [15]. The Netflix Simian Army is designed to force developers to create resilient and robust software

The Political Dynamics of Insurgency: The Importance of Government Legitimacy

DTIC Science & Technology

2012-03-22

resettlement program were popularized through government use of films , radio programs, and propaganda. Although no more than two hundred Huk families... uses political resources (e.g., 2 organizational expertise, propaganda, and demonstrations) and violence to destroy, reformulate, or sustain the... use of subversion and violence by a group or movement that seeks to overthrow or force change of a governing authority,” characterizing it as an

Joint Force Quarterly. Issue 77, 2nd Quarter 2015

DTIC Science & Technology

2015-04-01

security required for storing or transfer- ring the data and whether the individual should be informed about potential uses of the data. It is also...decision relevance.7 The often repeated mantra in the social sciences, “correlation does not imply causation,” certainly rings true here. The popular...development of turbine jet engines by innovative scientists and engineers working with military personnel. The process involved nearly continuous insertion

POVERTY'S CHILDREN, A VIEW OF POOR FAMILIES BASED ON RESEARCH SPONSORED BY THE HEALTH AND WELFARE COUNCIL OF THE NATIONAL CAPITAL AREA.

ERIC Educational Resources Information Center

JACKSON, LUTHER P.

ONE OF A SERIES OF PUBLICATIONS DERIVED FROM THE CHILD REARING STUDY (CRS) OF LOW-INCOME FAMILIES IN WASHINGTON, D.C., THIS PAMPHLET ATTEMPTS TO REFUTE THE POPULAR MISCONCEPTIONS ABOUT THE POOR. CRS FINDINGS SHOW THAT SUCH FAMILIES DO NOT NEGLECT THEIR CHILDREN BUT RATHER ARE FORCED BY THEIR CIRCUMSTANCES TO TRAIN THEM TO BE INDEPENDENT. POOR…

Case studies approach for an undergraduate astrobiology course

NASA Astrophysics Data System (ADS)

Burko, Lior M.; Enger, Sandra

2013-04-01

Case studies is a well known and widely used method in law schools, medical schools, and business schools, but relatively little used in physics or astronomy courses. We developed an astrobiology course based strongly on the case studies approach, and after teaching it first at the University of Alabama in Huntsville, we have adapted it and are now teaching it at Alabama A&M University, a HBCU. The case studies approach uses several well tested and successful teaching methods - including group work, peer instruction, current interest topics, just-in-time teaching, &c. We have found that certain styles of cases are more popular among students than other styles, and will revise our cases to reflect such student preferences. We chose astrobiology -- an inherently multidisciplinary field -- because of the popularity of the subject matter, its frequent appearance in the popular media (news stories about searches for life in the universe, the discovery of Earth-like exoplanets, etc, in addition to SciFi movies and novels), and the rapid current progress in the field. In this talk we review briefly the case studies method, the styles of cases used in our astrobiology course, and student response to the course as found in our assessment analysis.

Molecular dynamics study of response of liquid N,N-dimethylformamide to externally applied electric field using a polarizable force field

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

Gao, Weimin; Niu, Haitao; Lin, Tong

2014-01-28

The behavior of Liquid N,N-dimethylformamide subjected to a wide range of externally applied electric fields (from 0.001 V/nm to 1 V/nm) has been investigated through molecular dynamics simulation. To approach the objective the AMOEBA polarizable force field was extended to include the interaction of the external electric field with atomic partial charges and the contribution to the atomic polarization. The simulation results were evaluated with quantum mechanical calculations. The results from the present force field for the liquid at normal conditions were compared with the experimental and molecular dynamics results with non-polarizable and other polarizable force fields. The uniform externalmore » electric fields of higher than 0.01 V/nm have a significant effect on the structure of the liquid, which exhibits a variation in numerous properties, including molecular polarization, local cluster structure, rotation, alignment, energetics, and bulk thermodynamic and structural properties.« less

The Underdog Disciplines: Comics Studies and Composition and Rhetoric

ERIC Educational Resources Information Center

Kirtley, Susan

2015-01-01

This report discusses the answer to the question: What might comic studies learn from the slightly older field of composition and rhetoric? The author asks the question as a member of both fields. It is clear that both disciplines struggle for legitimacy within the academy. While comics studies strives for respectability given the popular nature…

Thesis by Publication in Education: An Autoethnographic Perspective for Educational Researchers

ERIC Educational Resources Information Center

Merga, Margaret K.

2015-01-01

Despite its growing popularity, the thesis by publication is a less conventional format for doctoral dissertations in the field of education. The author successfully undertook a thesis by publication in education from 2012, to submission in 2014. This paper draws on both the literature in the field and the experiences of the author through an…

Examining the Use of New Science Metaphors in the Learning Organisation

ERIC Educational Resources Information Center

Ng, Pak Tee

2009-01-01

Purpose: In recent years, the new science has become popular in management literature. This involves the use of metaphors from the field of science (e.g. mathematics, chemistry, physics and biology) in the field of management. This paper aims to examine the use of new science metaphors in learning organisation (LO) discourse and research.…

Writing in the Natural Sciences and Engineering: Implications for ESL Composition Courses.

ERIC Educational Resources Information Center

Braine, George

A study investigated the types of writing assignments commonly found in undergraduate natural sciences and engineering courses. The study was used as a basis for the development of composition courses for limited-English-speaking students in these fields, the most popular fields of study among foreign students. Eighty take-home assignments given…

Cucumber cultivars for container gardening and the value of field trials for predicting Cucumber performance in containers

USDA-ARS?s Scientific Manuscript database

Cucumber (Cucumis sativus L.) is one of the most popular vegetable crops grown in U.S. home and urban gardens. The objectives of this study were to identify cultivars and planting densities for high yield of container-grown cucumbers. Additional objectives were to determine the value of field trials...

Creative Approaches to Environmental Learning: Two Perspectives on Teaching Environmental Art Education

ERIC Educational Resources Information Center

Inwood, Hilary J.; Taylor, Ryan W.

2012-01-01

Environmental art education is growing in popularity in college and university programs as the arts begin to play a more prominent role in environmental and sustainability education. As this emerging field of study is an interdisciplinary endeavor that draws from the more established fields of visual art education and environmental education,…

The Bolivarian University of Venezuela: A Radical Alternative in the Global Field of Higher Education?

ERIC Educational Resources Information Center

Ivancheva, Mariya

2013-01-01

This article discusses paradoxes in the emergent global field of higher education as reflected in an alternative model of the university--the Bolivarian University of Venezuela (UBV) and the related higher education policy, Mision Sucre. With its credo in the applied social sciences, its commitment to popular pedagogy and its dependence on…

Humboldtian science, Creole meteorology, and the discovery of human-caused climate change in South America.

PubMed

Cushman, Gregory T

2011-01-01

The belief that human land use is capable of causing large-scale climatic change lies at the root of modern conservation thought and policy. The origins and popularization of this belief were deeply politicized. Alexander von Humboldt's treatment of the Lake Valencia basin in Venezuela and the desert coast of Peru as natural laboratories for observing the interaction between geophysical and cultural forces was central to this discovery, as was Humboldt's belief that European colonialism was especially destructive to the land. Humboldt's overt cultivation of disciples was critical to building the prestige of this discovery and popularizing the Humboldtian scientific program, which depended fundamentally on local observers, but willfully marginalized chorographic knowledge systems. In creating new, global forms of environmental understanding, Humboldtian science also generated new forms of ignorance.

Mid-Victorian science museums and exhibitions: 'the industrial amusement and instruction of the people'.

PubMed

Lightman, Bernard

2013-06-01

The Royal Polytechnic Institution, Wyld's Globe and the Royal Panopticon were part of a family of institutions that existed in the post-Great Exhibition era that shared a common approach to popularizing science based on the blending of education and entertainment. Studying them helps us to understand the Victorian fascination with science, especially in the third quarter of the century. It draws our attention to the important role of popularizers of science who worked in these museums and exhibitions. Once their role is added to our account of the cult of science, a very different picture emerges that forces us to reconsider the standard story of the dominance of the scientific scene in the second half of the century by figures such as Darwin, Huxley and Tyndall. Copyright © 2013 Elsevier Ltd. All rights reserved.

Air Force Officer Accession Planning: Addressing Key Gaps in Meeting Career Field Academic Degree Requirements for Nonrated Officers

DTIC Science & Technology

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...various Air Force missions in particular career fields. Key to this goal for nonrated officers is establishing and enforcing academic degree...35 Developing Accession Targets by Academic Degree Type

Reparametrization of Protein Force Field Nonbonded Interactions Guided by Osmotic Coefficient Measurements from Molecular Dynamics Simulations.

PubMed

Miller, Mark S; Lay, Wesley K; Li, Shuxiang; Hacker, William C; An, Jiadi; Ren, Jianlan; Elcock, Adrian H

2017-04-11

There is a small, but growing, body of literature describing the use of osmotic coefficient measurements to validate and reparametrize simulation force fields. Here we have investigated the ability of five very commonly used force field and water model combinations to reproduce the osmotic coefficients of seven neutral amino acids and five small molecules. The force fields tested include AMBER ff99SB-ILDN, CHARMM36, GROMOS54a7, and OPLS-AA, with the first of these tested in conjunction with the TIP3P and TIP4P-Ew water models. In general, for both the amino acids and the small molecules, the tested force fields produce computed osmotic coefficients that are lower than experiment; this is indicative of excessively favorable solute-solute interactions. The sole exception to this general trend is provided by GROMOS54a7 when applied to amino acids: in this case, the computed osmotic coefficients are consistently too high. Importantly, we show that all of the force fields tested can be made to accurately reproduce the experimental osmotic coefficients of the amino acids when minor modifications-some previously reported by others and some that are new to this study-are made to the van der Waals interactions of the charged terminal groups. Special care is required, however, when simulating Proline with a number of the force fields, and a hydroxyl-group specific modification is required in order to correct Serine and Threonine when simulated with AMBER ff99SB-ILDN. Interestingly, an alternative parametrization of the van der Waals interactions in the latter force field, proposed by the Nerenberg and Head-Gordon groups, is shown to immediately produce osmotic coefficients that are in excellent agreement with experiment. Overall, this study reinforces the idea that osmotic coefficient measurements can be used to identify general shortcomings in commonly used force fields' descriptions of solute-solute interactions and further demonstrates that modifications to van der Waals parameters provide a simple route to optimizing agreement with experiment.

Effects of individual popularity on information spreading in complex networks

NASA Astrophysics Data System (ADS)

Gao, Lei; Li, Ruiqi; Shu, Panpan; Wang, Wei; Gao, Hui; Cai, Shimin

2018-01-01

In real world, human activities often exhibit preferential selection mechanism based on the popularity of individuals. However, this mechanism is seldom taken into account by previous studies about spreading dynamics on networks. Thus in this work, an information spreading model is proposed by considering the preferential selection based on individuals' current popularity, which is defined as the number of individuals' cumulative contacts with informed neighbors. A mean-field theory is developed to analyze the spreading model. Through systematically studying the information spreading dynamics on uncorrelated configuration networks as well as real-world networks, we find that the popularity preference has great impacts on the information spreading. On the one hand, the information spreading is facilitated, i.e., a larger final prevalence of information and a smaller outbreak threshold, if nodes with low popularity are preferentially selected. In this situation, the effective contacts between informed nodes and susceptible nodes are increased, and nodes almost have uniform probabilities of obtaining the information. On the other hand, if nodes with high popularity are preferentially selected, the final prevalence of information is reduced, the outbreak threshold is increased, and even the information cannot outbreak. In addition, the heterogeneity of the degree distribution and the structure of real-world networks do not qualitatively affect the results. Our research can provide some theoretical supports for the promotion of spreading such as information, health related behaviors, and new products, etc.

Microfluidic inertial focusing fundamentals, limitations and applications for biomedical sample processing

NASA Astrophysics Data System (ADS)

Reece, Amy E.

The microfabrication of microfluidic control systems and advances in molecular amplification tools has enabled the miniaturization of single cell analytical platforms for the efficient, highly selective enumeration and molecular characterization of rare and diseased cells from clinical samples. In many cases, the high-throughput nature of microfluidic inertial focusing has enabled the popularization of this new class of Lab-on-a-Chip devices that exhibit numerous advantages over conventional methods as prognostic and diagnostic tools. Inertial focusing is the passive, sheathless alignment of particles and cells to precise spatiotemporal equilibrium positions that arise from a force balance between opposing inertial lift forces and hydrodynamic repulsions. The applicability of inertial focusing to a spectrum of filtration, separation and encapsulation challenges places heavy emphasis upon the accurate description of the hydrodynamic forces responsible for predictable inertial focusing behavior. These inertial focusing fundamentals, limitations and their applications are studied extensively throughout this work.

Separation of cancer cells from a red blood cell suspension using inertial force.

PubMed

Tanaka, Tatsuya; Ishikawa, Takuji; Numayama-Tsuruta, Keiko; Imai, Yohsuke; Ueno, Hironori; Matsuki, Noriaki; Yamaguchi, Takami

2012-11-07

The circulating tumor cell (CTC) test has recently become popular for evaluating prognosis and treatment efficacy in cancer patients. The accuracy of the test is strongly dependent on the precision of the cancer cell separation. In this study, we developed a multistage microfluidic device to separate cancer cells from a red blood cell (RBC) suspension using inertial migration forces. The device was able to effectively remove RBCs up to the 1% hematocrit (Hct) condition with a throughput of 565 μL min(-1). The collection efficiency of cancer cells from a RBC suspension was about 85%, and the enrichment of cancer cells was about 120-fold. Further improvements can be easily achieved by parallelizing the device. These results illustrate that the separation of cancer cells from RBCs is possible using only inertial migration forces, thus paving the way for the development of a novel microfluidic device for future CTC tests.

Angular momentum and torque described with the complex octonion

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

Weng, Zi-Hua, E-mail: xmuwzh@xmu.edu.cn

2014-08-15

The paper aims to adopt the complex octonion to formulate the angular momentum, torque, and force etc in the electromagnetic and gravitational fields. Applying the octonionic representation enables one single definition of angular momentum (or torque, force) to combine some physics contents, which were considered to be independent of each other in the past. J. C. Maxwell used simultaneously two methods, the vector terminology and quaternion analysis, to depict the electromagnetic theory. It motivates the paper to introduce the quaternion space into the field theory, describing the physical feature of electromagnetic and gravitational fields. The spaces of electromagnetic field andmore » of gravitational field can be chosen as the quaternion spaces, while the coordinate component of quaternion space is able to be the complex number. The quaternion space of electromagnetic field is independent of that of gravitational field. These two quaternion spaces may compose one octonion space. Contrarily, one octonion space can be separated into two subspaces, the quaternion space and S-quaternion space. In the quaternion space, it is able to infer the field potential, field strength, field source, angular momentum, torque, and force etc in the gravitational field. In the S-quaternion space, it is capable of deducing the field potential, field strength, field source, current continuity equation, and electric (or magnetic) dipolar moment etc in the electromagnetic field. The results reveal that the quaternion space is appropriate to describe the gravitational features, including the torque, force, and mass continuity equation etc. The S-quaternion space is proper to depict the electromagnetic features, including the dipolar moment and current continuity equation etc. In case the field strength is weak enough, the force and the continuity equation etc can be respectively reduced to that in the classical field theory.« less

reaxFF Reactive Force Field for Disulfide Mechanochemistry, Fitted to Multireference ab Initio Data.

PubMed

Müller, Julian; Hartke, Bernd

2016-08-09

Mechanochemistry, in particular in the form of single-molecule atomic force microscopy experiments, is difficult to model theoretically, for two reasons: Covalent bond breaking is not captured accurately by single-determinant, single-reference quantum chemistry methods, and experimental times of milliseconds or longer are hard to simulate with any approach. Reactive force fields have the potential to alleviate both problems, as demonstrated in this work: Using nondeterministic global parameter optimization by evolutionary algorithms, we have fitted a reaxFF force field to high-level multireference ab initio data for disulfides. The resulting force field can be used to reliably model large, multifunctional mechanochemistry units with disulfide bonds as designed breaking points. Explorative calculations show that a significant part of the time scale gap between AFM experiments and dynamical simulations can be bridged with this approach.

New measuring system for the distribution of a magnetic force by using an optical fiber

NASA Astrophysics Data System (ADS)

Ishigaki, H.; Oya, T.; Itoh, M.; Hida, A.; Iwata, K.

1993-01-01

A new measuring system using an optical fiber and a position sensing photodetector was developed to measure a three-dimensional distribution of a magnetic force. A steel ball attached to a cantilever made of an optical fiber generated force in a magnetic field. The displacement of the ball due to the force was detected by a position-sensing photodetector with the capability of detecting two-directional coordinates of the position. By scanning the sensing system in a magnetic field, we obtained distributions of two-directional component of the magnetic force vector. The component represents the gradient of a squared magnetic field. The usefulness of the system for measuring the magnetic field distribution in a narrow clearance and for evaluating superconducting machine components such as magnetic bearings was verified experimentally.

Mitigated-force carriage for high magnetic field environments

DOEpatents

Ludtka, Gerard M.; Ludtka, Gail M.; Wilgen, John B.; Murphy, Bart L.

2015-05-19

A carriage for high magnetic field environments includes a plurality of work-piece separators disposed in an operable relationship with a work-piece processing magnet having a magnetic field strength of at least 1 Tesla for supporting and separating a plurality of work-pieces by a preselected, essentially equal spacing, so that, as a first work-piece is inserted into the magnetic field, a second work-piece is simultaneously withdrawn from the magnetic field, so that an attractive magnetic force imparted on the first work-piece offsets a resistive magnetic force imparted on the second work-piece.

The Microtremor H/V Spectral Ratio: The Physical Basis of the Diffuse Field Assumption

NASA Astrophysics Data System (ADS)

Sanchez-Sesma, F. J.

2016-12-01

The microtremor H/V spectral ratio (MHVSR) is popular to obtain the dominant frequency at a site. Despite the success of MHVSR some controversy arose regarding its physical basis. One approach is the Diffuse Field Assumption, DFA. It is then assumed that noise diffuse features come from multiple scattering within the medium. According to theory, the average of the autocorrelation is proportional to directional energy density (DED) and to the imaginary part of the Green's function for same source and receiver. Then, the square of MHVSR is a ratio of DEDs which, in a horizontally layered system, is 2xImG11/ImG33, where ImG11 and ImG33 are the imaginary parts of Green's functions for horizontal and vertical components. This has physical implications that emerge from the duality DED-force, implicit in the DFA. Consider a surface force at a half-space. The radiated energy is carried away by various wave types and the proportions of each one are precisely the fractions of the energy densities of a diffuse elastic wave field at the free surface. Thus, some properties of applied forces are also characteristics of DEDs. For example, consider a Poisson solid. For a normal point load, 67 per cent of energy is carried away by Rayleigh waves. For the tangential case, it is less well known that, 77 per cent of energy goes as shear waves. In a full space, 92 per cent of the energy is emitted as shear waves. The horizontal DED at the half-space surface implies significant emission of down-going shear waves that explains the curious stair-like resonance spectrum of ImG11. Both ImG11 and ImG33 grow linearly versus frequency and this represents wave emission. For a layered medium, besides wave emission, the ensuing variations correspond to reflected waves. For high frequencies, ImG33 depends on the properties of the top layer. Reflected body waves are very small and Rayleigh waves behave in the top layer as in a kind of mini half-space. From HVSR one can invert the velocity model using the DFA. It is possible to compute efficiently the imaginary part of the Green's functions from the integrals along the radial wavenumber k. This can be made using either the Bouchon DWN method or the Cauchy residue theorem to get the pole contributions of Rayleigh and Love surface waves in the k complex plane. This allows separating the contributions of each wave type.

A coarse-grained polarizable force field for the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate

NASA Astrophysics Data System (ADS)

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.

A universal strategy for the creation of machine learning-based atomistic force fields

NASA Astrophysics Data System (ADS)

Huan, Tran Doan; Batra, Rohit; Chapman, James; Krishnan, Sridevi; Chen, Lihua; Ramprasad, Rampi

2017-09-01

Emerging machine learning (ML)-based approaches provide powerful and novel tools to study a variety of physical and chemical problems. In this contribution, we outline a universal strategy to create ML-based atomistic force fields, which can be used to perform high-fidelity molecular dynamics simulations. This scheme involves (1) preparing a big reference dataset of atomic environments and forces with sufficiently low noise, e.g., using density functional theory or higher-level methods, (2) utilizing a generalizable class of structural fingerprints for representing atomic environments, (3) optimally selecting diverse and non-redundant training datasets from the reference data, and (4) proposing various learning approaches to predict atomic forces directly (and rapidly) from atomic configurations. From the atomistic forces, accurate potential energies can then be obtained by appropriate integration along a reaction coordinate or along a molecular dynamics trajectory. Based on this strategy, we have created model ML force fields for six elemental bulk solids, including Al, Cu, Ti, W, Si, and C, and show that all of them can reach chemical accuracy. The proposed procedure is general and universal, in that it can potentially be used to generate ML force fields for any material using the same unified workflow with little human intervention. Moreover, the force fields can be systematically improved by adding new training data progressively to represent atomic environments not encountered previously.

News

Science.gov Websites

Search News Comments Updated 1 2 3 4 5 6 7 8 9 10 ... 188 Default Air Force Logo Air Force transitions to Field from May 2-4. (U.S. Air Force photo by Staff Sgt. Ryan Conroy) SECAF visits Hurlburt for AFSOC mission immersion Secretary of the Air Force Heather Wilson visited Hurlburt Field May 2-4 for her Air

Observation of the Field, Current and Force Distributions in an Optimized Superconducting Levitation with Translational Symmetry

NASA Astrophysics Data System (ADS)

Ye, Chang-Qing; Ma, Guang-Tong; Liu, Kun; Wang, Jia-Su

2017-01-01

The superconducting levitation realized by immersing the high-temperature superconductors (HTSs) into nonuniform magnetic field is deemed promising in a wide range of industrial applications such as maglev transportation and kinetic energy storage. Using a well-established electromagnetic model to mathematically describe the HTS, we have developed an efficient scheme that is capable of intelligently and globally optimizing the permanent magnet guideway (PMG) with single or multiple HTSs levitated above for the maglev transportation applications. With maximizing the levitation force as the principal objective, we optimized the dimensions of a Halbach-derived PMG to observe how the field, current and force distribute inside the HTSs when the optimized situation is achieved. Using a pristine PMG as a reference, we have analyzed the critical issues for enhancing the levitation force through comparing the field, current and force distributions between the optimized and pristine PMGs. It was also found that the optimized dimensions of the PMG are highly dependent upon the levitated HTS. Moreover, the guidance force is not always contradictory to the levitation force and may also be enhanced when the levitation force is prescribed to be the principle objective, depending on the configuration of levitation system and lateral displacement.

Force-Sensing Enhanced Simulation Environment (ForSense) for laparoscopic surgery training and assessment.

PubMed

Cundy, Thomas P; Thangaraj, Evelyn; Rafii-Tari, Hedyeh; Payne, Christopher J; Azzie, Georges; Sodergren, Mikael H; Yang, Guang-Zhong; Darzi, Ara

2015-04-01

Excessive or inappropriate tissue interaction force during laparoscopic surgery is a recognized contributor to surgical error, especially for robotic surgery. Measurement of force at the tool-tissue interface is, therefore, a clinically relevant skill assessment variable that may improve effectiveness of surgical simulation. Popular box trainer simulators lack the necessary technology to measure force. The aim of this study was to develop a force sensing unit that may be integrated easily with existing box trainer simulators and to (1) validate multiple force variables as objective measurements of laparoscopic skill, and (2) determine concurrent validity of a revised scoring metric. A base plate unit sensitized to a force transducer was retrofitted to a box trainer. Participants of 3 different levels of operative experience performed 5 repetitions of a peg transfer and suture task. Multiple outcome variables of force were assessed as well as a revised scoring metric that incorporated a penalty for force error. Mean, maximum, and overall magnitudes of force were significantly different among the 3 levels of experience, as well as force error. Experts were found to exert the least force and fastest task completion times, and vice versa for novices. Overall magnitude of force was the variable most correlated with experience level and task completion time. The revised scoring metric had similar predictive strength for experience level compared with the standard scoring metric. Current box trainer simulators can be adapted for enhanced objective measurements of skill involving force sensing. These outcomes are significantly influenced by level of expertise and are relevant to operative safety in laparoscopic surgery. Conventional proficiency standards that focus predominantly on task completion time may be integrated with force-based outcomes to be more accurately reflective of skill quality. Copyright © 2015 Elsevier Inc. All rights reserved.

Forced Retirement from Professional Rugby Union is Associated with Symptoms of Distress.

PubMed

Brown, James Craig; Kerkhoffs, Gino; Lambert, Mike I; Gouttebarge, Vincent

2017-07-01

Rugby has a higher injury burden than other popular sports, such as football. Athletes who are forced to retire as a result of injury are associated with poor mental health. With its high injury burden, professional rugby players might be at risk of mental health conditions associated with injury-related forced retirement. This study aimed to compare mental health between former professional rugby players who were and weren't forced to retire. A questionnaire including the 4DSQ (distress), GHQ-12 (anxiety/depression), PROMIS short-form (sleep disturbance) and AUDIT-C (alcohol misuse) was completed by retired professional players from Ireland, France and South Africa. The questionnaire asked players whether or not they were forced to retire, as well as the reason for retirement. Players forced to retire were more than twice as likely to report symptoms of distress in comparison to those that retired voluntarily (odds ratio: 2.1, 95% confidence interval: 1.2-3.6, p<0.001). None of the other mental health measures (anxiety/depression, sleep disturbance or alcohol misuse) were associated with forced retirement. In conclusion, rugby players that were forced to retire may require support structures and longitudinal monitoring. Future studies should begin monitoring players during their careers to accurately assess the effect of retirement on mental health. © Georg Thieme Verlag KG Stuttgart · New York.

Numerical Investigation of Two-Phase Flows With Charged Droplets in Electrostatic Field

NASA Technical Reports Server (NTRS)

Kim, Sang-Wook

1996-01-01

A numerical method to solve two-phase turbulent flows with charged droplets in an electrostatic field is presented. The ensemble-averaged Navier-Stokes equations and the electrostatic potential equation are solved using a finite volume method. The transitional turbulence field is described using multiple-time-scale turbulence equations. The equations of motion of droplets are solved using a Lagrangian particle tracking scheme, and the inter-phase momentum exchange is described by the Particle-In-Cell scheme. The electrostatic force caused by an applied electrical potential is calculated using the electrostatic field obtained by solving a Laplacian equation and the force exerted by charged droplets is calculated using the Coulombic force equation. The method is applied to solve electro-hydrodynamic sprays. The calculated droplet velocity distributions for droplet dispersions occurring in a stagnant surrounding are in good agreement with the measured data. For droplet dispersions occurring in a two-phase flow, the droplet trajectories are influenced by aerodynamic forces, the Coulombic force, and the applied electrostatic potential field.

Prediction of cyclohexane-water distribution coefficient for SAMPL5 drug-like compounds with the QMPFF3 and ARROW polarizable force fields.

PubMed

Kamath, Ganesh; Kurnikov, Igor; Fain, Boris; Leontyev, Igor; Illarionov, Alexey; Butin, Oleg; Olevanov, Michael; Pereyaslavets, Leonid

2016-11-01

We present the performance of blind predictions of water-cyclohexane distribution coefficients for 53 drug-like compounds in the SAMPL5 challenge by three methods currently in use within our group. Two of them utilize QMPFF3 and ARROW, polarizable force-fields of varying complexity, and the third uses the General Amber Force-Field (GAFF). The polarizable FF's are implemented in an in-house MD package, Arbalest. We find that when we had time to parametrize the functional groups with care (batch 0), the polarizable force-fields outperformed the non-polarizable one. Conversely, on the full set of 53 compounds, GAFF performed better than both QMPFF3 and ARROW. We also describe the torsion-restrain method we used to improve sampling of molecular conformational space and thus the overall accuracy of prediction. The SAMPL5 challenge highlighted several drawbacks of our force-fields, such as our significant systematic over-estimation of hydrophobic interactions, specifically for alkanes and aromatic rings.

The application of tailor-made force fields and molecular dynamics for NMR crystallography: a case study of free base cocaine

PubMed Central

Neumann, Marcus A.

2017-01-01

Motional averaging has been proven to be significant in predicting the chemical shifts in ab initio solid-state NMR calculations, and the applicability of motional averaging with molecular dynamics has been shown to depend on the accuracy of the molecular mechanical force field. The performance of a fully automatically generated tailor-made force field (TMFF) for the dynamic aspects of NMR crystallography is evaluated and compared with existing benchmarks, including static dispersion-corrected density functional theory calculations and the COMPASS force field. The crystal structure of free base cocaine is used as an example. The results reveal that, even though the TMFF outperforms the COMPASS force field for representing the energies and conformations of predicted structures, it does not give significant improvement in the accuracy of NMR calculations. Further studies should direct more attention to anisotropic chemical shifts and development of the method of solid-state NMR calculations. PMID:28250956

A new force field including charge directionality for TMAO in aqueous solution

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

Usui, Kota; Nagata, Yuki, E-mail: sulpizi@uni-mainz.de, E-mail: nagata@mpip-mainz.mpg.de; Hunger, Johannes

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 increasingmore » 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.« less

Accurate van der Waals force field for gas adsorption in porous materials.

PubMed

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.

Molecular modeling studies of structural properties of polyvinyl alcohol: a comparative study using INTERFACE force field.

PubMed

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.

Improved Peptide and Protein Torsional Energetics with the OPLSAA Force Field.

PubMed

Robertson, Michael J; Tirado-Rives, Julian; Jorgensen, William L

2015-07-14

The development and validation of new peptide dihedral parameters are reported for the OPLS-AA force field. High accuracy quantum chemical methods were used to scan φ, ψ, χ1, and χ2 potential energy surfaces for blocked dipeptides. New Fourier coefficients for the dihedral angle terms of the OPLS-AA force field were fit to these surfaces, utilizing a Boltzmann-weighted error function and systematically examining the effects of weighting temperature. To prevent overfitting to the available data, a minimal number of new residue-specific and peptide-specific torsion terms were developed. Extensive experimental solution-phase and quantum chemical gas-phase benchmarks were used to assess the quality of the new parameters, named OPLS-AA/M, demonstrating significant improvement over previous OPLS-AA force fields. A Boltzmann weighting temperature of 2000 K was determined to be optimal for fitting the new Fourier coefficients for dihedral angle parameters. Conclusions are drawn from the results for best practices for developing new torsion parameters for protein force fields.

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

NASA Astrophysics Data System (ADS)

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

2010-03-01

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

The impact of wave number selection and spin up time when using spectral nudging for dynamical downscaling applications

NASA Astrophysics Data System (ADS)

Gómez, Breogán; Miguez-Macho, Gonzalo

2017-04-01

Nudging techniques are commonly used to constrain the evolution of numerical models to a reference dataset that is typically of a lower resolution. The nudged model retains some of the features of the reference field while incorporating its own dynamics to the solution. These characteristics have made nudging very popular in dynamic downscaling applications that cover from shot range, single case studies, to multi-decadal regional climate simulations. Recently, a variation of this approach called Spectral Nudging, has gained popularity for its ability to maintain the higher temporal and spatial variability of the model results, while forcing the large scales in the solution with a coarser resolution field. In this work, we focus on a not much explored aspect of this technique: the impact of selecting different cut-off wave numbers and spin-up times. We perform four-day long simulations with the WRF model, daily for three different one-month periods that include a free run and several Spectral Nudging experiments with cut-off wave numbers ranging from the smallest to the largest possible (full Grid Nudging). Results show that Spectral Nudging is very effective at imposing the selected scales onto the solution, while allowing the limited area model to incorporate finer scale features. The model error diminishes rapidly as the nudging expands over broader parts of the spectrum, but this decreasing trend ceases sharply at cut-off wave numbers equivalent to a length scale of about 1000 km, and the error magnitude changes minimally thereafter. This scale corresponds to the Rossby Radius of deformation, separating synoptic from convective scales in the flow. When nudging above this value is applied, a shifting of the synoptic patterns can occur in the solution, yielding large model errors. However, when selecting smaller scales, the fine scale contribution of the model is damped, thus making 1000 km the appropriate scale threshold to nudge in order to balance both effects. Finally, we note that longer spin-up times are needed for model errors to stabilize when using Spectral Nudging than with Grid Nudging. Our results suggest that this time is between 36 and 48 hours.

The Model of Complex Structure of Quark

NASA Astrophysics Data System (ADS)

Liu, Rongwu

2017-09-01

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

Introducing time delay in the evolution of new technology: the case study of nanotechnology

NASA Astrophysics Data System (ADS)

Georgalis, Evangelos E.; Aifantis, Elias C.

2013-12-01

Starting with Feynman's "There's Plenty of Room at the Bottom" prophetic lecture at Caltech in the 1960s, the term "nanotechnology" was first coined in the scientific literature in the 1980s. This was followed by the unprecedented growth in the corresponding scientific field in 2000 due to the financial incentive provided by President Clinton in the US, followed up by similar efforts in Europe, Japan, China and Russia. Today, nanotechnology has become a driving force for economic development, with applications in all fields of engineering, information technology, transport and energy, as well as biology and medicine. Thus, it is important to forecast its future growth and evolution on the basis of two different criteria: (1) the government and private capital invested in related activities, and (2) the number of scientific publications and popular articles dedicated to this field. This article aims to extract forecasts on the evolution of nanotechnology, using the standard logistic equation that result in familiar sigmoid curves, as well as to explore the effect of time delay on its evolution. Time delay is commonly known from previous biological and ecological models, in which time lag is either already known or can be experimentally measured. In contrast, in the case of a new technology, we must first define the method for determining time delay and then interpret its existence and role. Then we describe the implications that time delay may have on the stability of the sigmoidal behavior of nanotechnology evolution and on the related oscillations that may appear.

Stimulated Raman spectroscopy and nanoscopy of molecules using near field photon induced forces without resonant electronic enhancement gain

NASA Astrophysics Data System (ADS)

Tamma, Venkata Ananth; Huang, Fei; Nowak, Derek; Kumar Wickramasinghe, H.

2016-06-01

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.

Stimulated Raman spectroscopy and nanoscopy of molecules using near field photon induced forces without resonant electronic enhancement gain

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

Tamma, Venkata Ananth; Huang, Fei; Kumar Wickramasinghe, H., E-mail: hkwick@uci.edu

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 andmore » 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.« less

Nanosecond pulsed electric field induced changes in cell surface charge density.

PubMed

Dutta, Diganta; Palmer, Xavier-Lewis; Asmar, Anthony; Stacey, Michael; Qian, Shizhi

2017-09-01

This study reports that the surface charge density changes in Jurkat cells with the application of single 60 nanosecond pulse electric fields, using atomic force microscopy. Using an atomic force microscope tip and Jurkat cells on silica in a 0.01M KCl ionic concentration, we were able to measure the interfacial forces, while also predicting surface charge densities of both Jurkat cell and silica surfaces. The most important finding is that the pulsing conditions varyingly reduced the cells' surface charge density. This offers a novel way in which to examine cellular effects of pulsed electric fields that may lead to the identification of unique mechanical responses. Compared to a single low field strength NsPEF (15kV/cm) application, exposure of Jurkat cells to a single high field strength NsPEF (60kV/cm) resulted in a further reduction in charge density and major morphological changes. The structural, physical, and chemical properties of biological cells immensely influence their electrostatic force; we were able to investigate this through the use of atomic force microscopy by measuring the surface forces between the AFM's tip and the Jurkat cells under different pulsing conditions as well as the interfacial forces in ionic concentrations. Copyright © 2017 Elsevier Ltd. All rights reserved.

How Well Can the Observed Flux Ropes in the Solar Wind be Fitted by a Uniform-twist Flux Rope Model?

NASA Astrophysics Data System (ADS)

Wang, Y.

2015-12-01

In the solar wind, flux ropes, e.g., magnetic clouds (MCs), are a frequently observational phenomenon. Their magnetic field configuration or the way that the field lines wind around the flux rope axis is one of the most important information to understand the formation and evolution of the observed flux ropes. Most MCs are believed to be in the force-free state, and widely modeled by the Lundquist force-free solution, in which the twist of the field line increases from zero at the axis to infinity at the boundary. However, Lundquist solution is not the only form of a force-free magnetic field. Some studies based on suprathermal electron observations and models have shown that MCs may carry magnetic field lines more likely to be uniformly twisted. The nonlinear force-free field extrapolation of solar magnetic field also suggests that the field lines of a flux rope twist limitedly. In this study, we have developed a velocity-modified uniform-twist force-free flux rope model, and fit observed MCs with this model. By using this approach, we test how well the observed MCs can be fitted into a uniform-twist flux rope. Some interesting results will be given in this presentation.

Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields

PubMed Central

2017-01-01

The search for nanoporous materials that are highly performing for gas storage and separation is one of the contemporary challenges in material design. The computational tools to aid these experimental efforts are widely available, and adsorption isotherms are routinely computed for huge sets of (hypothetical) frameworks. Clearly the computational results depend on the interactions between the adsorbed species and the adsorbent, which are commonly described using force fields. In this paper, an extensive comparison and in-depth investigation of several force fields from literature is reported for the case of methane adsorption in the Zr-based Metal–Organic Frameworks UiO-66, UiO-67, DUT-52, NU-1000, and MOF-808. Significant quantitative differences in the computed uptake are observed when comparing different force fields, but most qualitative features are common which suggests some predictive power of the simulations when it comes to these properties. More insight into the host–guest interactions is obtained by benchmarking the force fields with an extensive number of ab initio computed single molecule interaction energies. This analysis at the molecular level reveals that especially ab initio derived force fields perform well in reproducing the ab initio interaction energies. Finally, the high sensitivity of uptake predictions on the underlying potential energy surface is explored. PMID:29170687

Correct folding of an α-helix and a β-hairpin using a polarized 2D torsional potential

PubMed Central

Gao, Ya; Li, Yongxiu; Mou, Lirong; Lin, Bingbing; Zhang, John Z. H.; Mei, Ye

2015-01-01

A new modification to the AMBER force field that incorporates the coupled two-dimensional main chain torsion energy has been evaluated for the balanced representation of secondary structures. In this modified AMBER force field (AMBER032D), the main chain torsion energy is represented by 2-dimensional Fourier expansions with parameters fitted to the potential energy surface generated by high-level quantum mechanical calculations of small peptides in solution. Molecular dynamics simulations are performed to study the folding of two model peptides adopting either α-helix or β-hairpin structures. Both peptides are successfully folded into their native structures using an AMBER032D force field with the implementation of a polarization scheme (AMBER032Dp). For comparison, simulations using a standard AMBER03 force field with and without polarization, as well as AMBER032D without polarization, fail to fold both peptides successfully. The correction to secondary structure propensity in the AMBER03 force field and the polarization effect are critical to folding Trpzip2; without these factors, a helical structure is obtained. This study strongly suggests that this new force field is capable of providing a more balanced preference for helical and extended conformations. The electrostatic polarization effect is shown to be indispensable to the growth of secondary structures. PMID:26039188

Hydrogen bonding and pi-stacking: how reliable are force fields? A critical evaluation of force field descriptions of nonbonded interactions.

PubMed

Paton, Robert S; Goodman, Jonathan M

2009-04-01

We have evaluated the performance of a set of widely used force fields by calculating the geometries and stabilization energies for a large collection of intermolecular complexes. These complexes are representative of a range of chemical and biological systems for which hydrogen bonding, electrostatic, and van der Waals interactions play important roles. Benchmark energies are taken from the high-level ab initio values in the JSCH-2005 and S22 data sets. All of the force fields underestimate stabilization resulting from hydrogen bonding, but the energetics of electrostatic and van der Waals interactions are described more accurately. OPLSAA gave a mean unsigned error of 2 kcal mol(-1) for all 165 complexes studied, and outperforms DFT calculations employing very large basis sets for the S22 complexes. The magnitude of hydrogen bonding interactions are severely underestimated by all of the force fields tested, which contributes significantly to the overall mean error; if complexes which are predominantly bound by hydrogen bonding interactions are discounted, the mean unsigned error of OPLSAA is reduced to 1 kcal mol(-1). For added clarity, web-based interactive displays of the results have been developed which allow comparisons of force field and ab initio geometries to be performed and the structures viewed and rotated in three dimensions.

Consistent free energy landscapes and thermodynamic properties of small proteins based on a single all-atom force field employing an implicit solvation.

PubMed

Kim, Eunae; Jang, Soonmin; Pak, Youngshang

2007-10-14

We have attempted to improve the PARAM99 force field in conjunction with the generalized Born (GB) solvation model with a surface area correction for more consistent protein folding simulations. For this purpose, using an extended alphabeta training set of five well-studied molecules with various folds (alpha, beta, and betabetaalpha), a previously modified version of PARAM99/GBSA is further refined, such that all native states of the five training species correspond to their lowest free energy minimum states. The resulting modified force field (PARAM99MOD5/GBSA) clearly produces reasonably acceptable conformational free energy surfaces of the training set with correct identifications of their native states in the free energy minimum states. Moreover, due to its well-balanced nature, this new force field is expected to describe secondary structure propensities of diverse folds in a more consistent manner. Remarkably, temperature dependent behaviors simulated with the current force field are in good agreement with the experiment. This agreement is a significant improvement over the existing standard all-atom force fields. In addition, fundamentally important thermodynamic quantities, such as folding enthalpy (DeltaH) and entropy (DeltaS), agree reasonably well with the experimental data.

Controlling Casimir force via coherent driving field

NASA Astrophysics Data System (ADS)

Ahmad, Rashid; Abbas, Muqaddar; Ahmad, Iftikhar; Qamar, Sajid

2016-04-01

A four level atom-field configuration is used to investigate the coherent control of Casimir force between two identical plates made up of chiral atomic media and separated by vacuum of width d. The electromagnetic chirality-induced negative refraction is obtained via atomic coherence. The behavior of Casimir force is investigated using Casimir-Lifshitz formula. It is noticed that Casimir force can be switched from repulsive to attractive and vice versa via coherent control of the driving field. This switching feature provides new possibilities of using the repulsive Casimir force in the development of new emerging technologies, such as, micro-electro-mechanical and nano-electro-mechanical systems, i.e., MEMS and NEMS, respectively.

Dynamic acoustic radiation force acting on cylindrical shells: theory and simulations.

PubMed

Mitri, F G; Fatemi, M

2005-05-01

An object placed in an acoustic field is known to experience a force due to the transfer of momentum from the wave to the object itself. This force is known to be steady when the incident field is considered to be continuous with constant amplitude. One may define the dynamic (oscillatory) radiation force for a continuous wave-field whose intensity varies slowly with time. This paper extends the theory of the dynamic acoustic radiation force resulting from an amplitude-modulated progressive plane wave-field incident on solid cylinders to the case of solid cylindrical shells with particular emphasis on their thickness and contents of their hollow regions. A new factor corresponding to the dynamic radiation force is defined as Y(d) and stands for the dynamic radiation force per unit energy density and unit cross sectional surface. The results of numerical calculations are presented, indicating the ways in which the form of the dynamic radiation force function curves are affected by variations in the material mechanical parameters and by changes in the interior fluid inside the shell's hollow region. It was shown that the dynamic radiation force function Y(d) deviates from the static radiation force function for progressive waves Y(p) when the modulation frequency increases. These results indicate that the theory presented here is broader than the existing theory on cylinders.

Effects of robotically modulating kinematic variability on motor skill learning and motivation

PubMed Central

Reinkensmeyer, David J.

2015-01-01

It is unclear how the variability of kinematic errors experienced during motor training affects skill retention and motivation. We used force fields produced by a haptic robot to modulate the kinematic errors of 30 healthy adults during a period of practice in a virtual simulation of golf putting. On day 1, participants became relatively skilled at putting to a near and far target by first practicing without force fields. On day 2, they warmed up at the task without force fields, then practiced with force fields that either reduced or augmented their kinematic errors and were finally assessed without the force fields active. On day 3, they returned for a long-term assessment, again without force fields. A control group practiced without force fields. We quantified motor skill as the variability in impact velocity at which participants putted the ball. We quantified motivation using a self-reported, standardized scale. Only individuals who were initially less skilled benefited from training; for these people, practicing with reduced kinematic variability improved skill more than practicing in the control condition. This reduced kinematic variability also improved self-reports of competence and satisfaction. Practice with increased kinematic variability worsened these self-reports as well as enjoyment. These negative motivational effects persisted on day 3 in a way that was uncorrelated with actual skill. In summary, robotically reducing kinematic errors in a golf putting training session improved putting skill more for less skilled putters. Robotically increasing kinematic errors had no performance effect, but decreased motivation in a persistent way. PMID:25673732

Effects of robotically modulating kinematic variability on motor skill learning and motivation.

PubMed

Duarte, Jaime E; Reinkensmeyer, David J

2015-04-01

It is unclear how the variability of kinematic errors experienced during motor training affects skill retention and motivation. We used force fields produced by a haptic robot to modulate the kinematic errors of 30 healthy adults during a period of practice in a virtual simulation of golf putting. On day 1, participants became relatively skilled at putting to a near and far target by first practicing without force fields. On day 2, they warmed up at the task without force fields, then practiced with force fields that either reduced or augmented their kinematic errors and were finally assessed without the force fields active. On day 3, they returned for a long-term assessment, again without force fields. A control group practiced without force fields. We quantified motor skill as the variability in impact velocity at which participants putted the ball. We quantified motivation using a self-reported, standardized scale. Only individuals who were initially less skilled benefited from training; for these people, practicing with reduced kinematic variability improved skill more than practicing in the control condition. This reduced kinematic variability also improved self-reports of competence and satisfaction. Practice with increased kinematic variability worsened these self-reports as well as enjoyment. These negative motivational effects persisted on day 3 in a way that was uncorrelated with actual skill. In summary, robotically reducing kinematic errors in a golf putting training session improved putting skill more for less skilled putters. Robotically increasing kinematic errors had no performance effect, but decreased motivation in a persistent way. Copyright © 2015 the American Physiological Society.

Mapping the Drude polarizable force field onto a multipole and induced dipole model

NASA Astrophysics Data System (ADS)

Huang, Jing; Simmonett, Andrew C.; Pickard, Frank C.; MacKerell, Alexander D.; Brooks, Bernard R.

2017-10-01

The induced dipole and the classical Drude oscillator represent two major approaches for the explicit inclusion of electronic polarizability into force field-based molecular modeling and simulations. In this work, we explore the equivalency of these two models by comparing condensed phase properties computed using the Drude force field and a multipole and induced dipole (MPID) model. Presented is an approach to map the electrostatic model optimized in the context of the Drude force field onto the MPID model. Condensed phase simulations on water and 15 small model compounds show that without any reparametrization, the MPID model yields properties similar to the Drude force field with both models yielding satisfactory reproduction of a range of experimental values and quantum mechanical data. Our results illustrate that the Drude oscillator model and the point induced dipole model are different representations of essentially the same physical model. However, results indicate the presence of small differences between the use of atomic multipoles and off-center charge sites. Additionally, results on the use of dispersion particle mesh Ewald further support its utility for treating long-range Lennard Jones dispersion contributions in the context of polarizable force fields. The main motivation in demonstrating the transferability of parameters between the Drude and MPID models is that the more than 15 years of development of the Drude polarizable force field can now be used with MPID formalism without the need for dual-thermostat integrators nor self-consistent iterations. This opens up a wide range of new methodological opportunities for polarizable models.

Machine Learning Force Field Parameters from Ab Initio Data

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

Li, Ying; Li, Hui; Pickard, Frank C.

Machine learning (ML) techniques with the genetic algorithm (GA) have been applied to determine a polarizable force field parameters using only ab initio data from quantum mechanics (QM) calculations of molecular clusters at the MP2/6-31G(d,p), DFMP2(fc)/jul-cc-pVDZ, and DFMP2(fc)/jul-cc-pVTZ levels to predict experimental condensed phase properties (i.e., density and heat of vaporization). The performance of this ML/GA approach is demonstrated on 4943 dimer electrostatic potentials and 1250 cluster interaction energies for methanol. Excellent agreement between the training data set from QM calculations and the optimized force field model was achieved. The results were further improved by introducing an offset factor duringmore » the machine learning process to compensate for the discrepancy between the QM calculated energy and the energy reproduced by optimized force field, while maintaining the local “shape” of the QM energy surface. Throughout the machine learning process, experimental observables were not involved in the objective function, but were only used for model validation. The best model, optimized from the QM data at the DFMP2(fc)/jul-cc-pVTZ level, appears to perform even better than the original AMOEBA force field (amoeba09.prm), which was optimized empirically to match liquid properties. The present effort shows the possibility of using machine learning techniques to develop descriptive polarizable force field using only QM data. The ML/GA strategy to optimize force fields parameters described here could easily be extended to other molecular systems.« less

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

PubMed

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

2015-05-12

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

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

PubMed Central

Vanommeslaeghe, K.; MacKerell, A. D.

2012-01-01

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

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

PubMed

Vanommeslaeghe, K; MacKerell, A D

2012-12-21

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

Retracing "Ondine's curse".

PubMed

Nannapaneni, Ravindra; Behari, Sanjay; Todd, Nicholas V; Mendelow, A David

2005-08-01

"Ondine's curse" is a term used to denote a rare neurological condition causing failure of automatic respiration. The patients are no longer capable of breathing spontaneously-they must consciously and voluntarily force themselves to do so. Ondine (also known as "Undine"), a mythological figure of European tradition, was a water nymph or sprite who could become human only when she fell in love with a mortal man. However, if the mortal was unfaithful to her, he was destined to forfeit his life. In the 16th century, Paracelsus coined the term "Undine" to describe the spirit that inhabited the element of water. Baron de la Motte-Fouque wrote the story of Undine in the late 18th century. It has since become a popular subject for theater productions. Jean Giraudoux, the French playwright, introduced the concept of the loss of automaticity of all functions as the "curse of Ondine." The legend was popularized in the form of the fairy tale "The Little Mermaid" by Hans Christian Andersen and as an animated motion picture by Walt Disney Productions. In this study, we look at the origins of this eponymous term, the personalities intertwined with its popularity, and its misrepresentations in the medical literature.

Pressure anisotropy and radial stress balance in the Jovian neutral sheet

NASA Technical Reports Server (NTRS)

Paranicas, C. P.; Mauk, B. H.; Krimigis, S. M.

1991-01-01

By examining particle and magnetic field data from the Voyager 1 and 2 spacecraft, signatures were found indicating that the (greater than about 28 keV) particle pressure parallel to the magnetic field is greater than the pressure perpendicular to the field within the nightside neutral sheet (three nightside neutral sheet crossings, with favorable experimental conditions, were used). By incorporating the pressure anisotropy into the calculation of radial forces within the hightside neutral sheet, it is found that (1) force balance is approximately achieved and (2) the anisotropy force term provides the largest contribution of the other particle forces considered (pressure gradients and the corotation centrifugal force). With regard to the problem of understanding the balance of radial forces within the dayside neutral sheet (McNutt, 1984; Mauk and Krimigis, 1987), the nightside pressure anisotropy force is larger than the dayside pressure gradient forces at equivalent radial distances; however, a full accounting of the dayside regions remains to be achieved.

[Measurements of the flux densities of static magnetic fields generated by two types of dental magnetic attachments and their retentive forces].

PubMed

Xu, Chun; Chao, Yong-lie; Du, Li; Yang, Ling

2004-05-01

To measure and analyze the flux densities of static magnetic fields generated by two types of commonly used dental magnetic attachments and their retentive forces, and to provide guidance for the clinical application of magnetic attachments. A digital Gaussmeter was used to measure the flux densities of static magnetic fields generated by two types of magnetic attachments, under four circumstances: open-field circuit; closed-field circuit; keeper and magnet slid laterally for a certain distance; and existence of air gap between keeper and magnet. The retentive forces of the magnetic attachments in standard closed-field circuit, with the keeper and magnet sliding laterally for a certain distance or with a certain air gap between keeper and magnet were measured by a tensile testing machine. There were flux leakages under both the open-field circuit and closed-field circuit of the two types of magnetic attachments. The flux densities on the surfaces of MAGNEDISC 800 (MD800) and MAGFIT EX600W (EX600) magnetic attachments under open-field circuit were 275.0 mT and 147.0 mT respectively. The flux leakages under closed-field circuit were smaller than those under open-field circuit. The respective flux densities on the surfaces of MD800 and EX600 magnetic attachments decreased to 11.4 mT and 4.5 mT under closed-field circuit. The flux density around the magnetic attachment decreased as the distance from the surface of the attachment increased. When keeper and magnet slid laterally for a certain distance or when air gap existed between keeper and magnet, the flux leakage increased in comparison with that under closed-field circuit. Under the standard closed-field circuit, the two types of magnetic attachments achieved the largest retentive forces. The retentive forces of MD800 and EX600 magnetic attachments under the standard closed-field circuit were 6.20 N and 4.80 N respectively. The retentive forces decreased with the sliding distance or with the increase of air gap between keeper and magnet. The magnetic attachments have flux leakages. When they are used in patients' oral cavities, if keeper and magnet are not attached accurately, the flux leakage will increase, and at the same time the retentive force will decrease. Therefore the keeper and magnet should be attached accurately in clinical application.

Macroscopic kinematics of the Hall electric field under influence of carrier magnetic moments

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

Sakai, Masamichi, E-mail: sakai@fms.saitama-u.ac.jp

2016-06-15

The relativistic effect on electromagnetic forces yields two types of forces which depend on the velocity of the relevant particles: (i) the usual Lorentz force exerted on a moving charged particle and (ii) the apparent Lorentz force exerted on a moving magnetic moment. In sharp contrast with type (i), the type (ii) force originates due to the transverse field induced by the Hall effect (HE). This study incorporates both forces into a Drude-type equation with a fully spin-polarized condition to investigate the effects of self-consistency of the source and the resultant fields on the HE. We also examine the self-consistencymore » of the carrier kinematics and electromagnetic dynamics by simultaneously considering the Drude type equation and Maxwell equations at low frequencies. Thus, our approach can predict both the dc and ac characteristics of the HE, demonstrating that the dc current condition solely yields the ordinary HE, while the ac current condition yields generation of both fundamental and second harmonic modes of the HE field. When the magnetostatic field is absent, the simultaneous presence of dc and ac longitudinal currents generates the ac HE that has both fundamental frequency and second harmonic.« less

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

PubMed Central

2015-01-01

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

Alternating Magnetic Field Forces for Satellite Formation Flying

NASA Technical Reports Server (NTRS)

Youngquist, Robert C.; Nurge, Mark A.; Starr, Stnaley O.

2012-01-01

Selected future space missions, such as large aperture telescopes and multi-component interferometers, will require the precise positioning of a number of isolated satellites, yet many of the suggested approaches for providing satellites positioning forces have serious limitations. In this paper we propose a new approach, capable of providing both position and orientation forces, that resolves or alleviates many of these problems. We show that by using alternating fields and currents that finely-controlled forces can be induced on the satellites, which can be individually selected through frequency allocation. We also show, through analysis and experiment, that near field operation is feasible and can provide sufficient force and the necessary degrees of freedom to accurately position and orient small satellites relative to one another. In particular, the case of a telescope with a large number of free mirrors is developed to provide an example of the concept. We. also discuss the far field extension of this concept.

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

PubMed

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

2006-06-22

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

A Policy-Capturing Investigation of Expectancy Theory Models of Valence and Force.

DTIC Science & Technology

1979-12-01

study for both managers and behavioral scientists. Ivancevich, Szilagyi , and Wallace (1977) offer three reasons for this popularity. First, competition...Evidence," Decision Sciences, 1974, S, 481-506. Ivancevich, J.M., A.D. Szilagyi and M.J. Wallace . Organiza- tional Behavior and Performance. Santa Monica...Smyser and Weed (1975); and Sims, Szilagyi , and McKemey (1976) indi- cate that people with an internal locus of control have higher expectancies than

Weight Loss Behaviors Used by Active Duty Air Force Personnel to Maintain Compliance with Weight Control Standards

DTIC Science & Technology

1997-05-01

lose weight. The methods of weight loss reported were exercising , skipping meals, using diet pills, and self- induced vomiting. In each case, females...Restrictive Diet Popular Diet Self- induced Vomifing Laxatives Diuretics Diet Pills Exercise Other Note- N = frequency of resf were allowed to...Rate 69 Demographic Data 69 Exercise 70 Weight Loss Beliefs and Practices 71 Additional Data Collected 76 Implications for Military Health Care

The Implementation of Smartphones and Tablet Technologies into the Classroom by Selected New York State Public School Leaders

ERIC Educational Resources Information Center

DeMallie, Richard R.

2013-01-01

The popularity and use of handheld technologies cannot be denied in today's society. "300,000 first generation iPads were sold before midnight on their first day of sales and an additional 500,000 first generation iPads was sold by the end of that week" (Waters, 2010). The demand forced the iPad's sales to be delayed in Europe (Banister,…

The Future of Air Force Motion Imagery Exploitation: Lessons from the Commercial World

DTIC Science & Technology

2012-01-01

works during the filming of the show, the primary exception 14 Although not the first of its kind, the breakthrough program for this genre on U.S...recent genre of popular television pro- gramming that relies on the unscripted performances of people who are not professional actors (the cast...reality television production crews; such moments, from which the genre derives its name, are often prominently featured in reality television

Proclaiming Airpower: Air Force Narratives and American Public Opinion from 1917 to 2014

DTIC Science & Technology

2015-01-01

1949 and 2014. In 1949, airpower was strongly associated with the Japanese surrender and with the emerging concept of strategic nuclear deter- rence...see Michael Paris, From the Wright Brothers to Top Gun: Aviation, Nationalism and Popular Cinema , Man- chester, UK: Manchester University Press...the telephone, the automobile, the cinema or radio, the airplane had little or no immediate or direct impact on the way that most people lived

In Search of Hyperlocal News: An Examination of the Organizational, Technological and Economic Forces that Shape 21st Century Approaches to Independent Online Journalism

ERIC Educational Resources Information Center

Horning, Michael

2012-01-01

In recent years, many popular media reports have observed a new phenomenon in news known as hyperlocal online news. While some accounts suggest that hyperlocal is different from community news in that it focuses on news at the neighborhood level or on areas that are often less frequently covered by the mainstream media, little research has…

Reparameterization of Protein Force Field Nonbonded Interactions Guided by Osmotic Coefficient Measurements from Molecular Dynamics Simulations

PubMed Central

Miller, Mark S.; Lay, Wesley K.; Li, Shuxiang; Hacker, William C.; An, Jiadi; Ren, Jianlan; Elcock, Adrian H.

2017-01-01

There is a small, but growing, body of literature describing the use of osmotic coefficient measurements to validate and reparameterize simulation force fields. Here we have investigated the ability of five very commonly used force field and water model combinations to reproduce the osmotic coefficients of seven neutral amino acids and five small molecules. The force fields tested include AMBER ff99SB-ILDN, CHARMM36, GROMOS54a7, and OPLS-AA, with the first of these tested in conjunction with the TIP3P and TIP4P-Ew water models. In general, for both the amino acids and the small molecules, the tested force fields produce computed osmotic coefficients that are lower than experiment; this is indicative of excessively favorable solute-solute interactions. The sole exception to this general trend is provided by GROMOS54a7 when applied to amino acids: in this case, the computed osmotic coefficients are consistently too high. Importantly, we show that all of the force fields tested can be made to accurately reproduce the experimental osmotic coefficients of the amino acids when minor modifications – some previously reported by others and some that are new to this study – are made to the van der Waals interactions of the charged terminal groups. Special care is required, however, when simulating Proline with a number of the force fields, and a hydroxyl-group specific modification is required in order to correct Serine and Threonine when simulated with AMBER ff99SB-ILDN. Interestingly, an alternative parameterization of the van der Waals interactions in the latter force field, proposed by the Nerenberg and Head-Gordon groups, is shown to immediately produce osmotic coefficients that are in excellent agreement with experiment. Overall, this study reinforces the idea that osmotic coefficient measurements can be used to identify general shortcomings in commonly used force fields’ descriptions of solute-solute interactions, and further demonstrates that modifications to van der Waals parameters provides a simple route to optimizing agreement with experiment. PMID:28296391

A Case Study of Professional Boundary Issues Experienced by Undergraduate Psychology Students in a Supervised Field Experience Course

ERIC Educational Resources Information Center

Sharp, Gwen; Yao, Richard; Cresiski, Robin; Hahn, Kate

2013-01-01

There has been little research on the types of boundary issues encountered in undergraduate psychology field experience courses, despite the increased popularity of such courses. This case study identifies the frequency and types of boundary issues faced by undergraduate psychology students enrolled in such a course, including the most common…

Polymer-induced forces at interfaces

NASA Astrophysics Data System (ADS)

Rangarajan, Murali

This dissertation concerns studies of forces generated by confined and physisorbed flexible polymers using lattice mean-field theories, and those generated by confined and clamped semiflexible polymers modeled as slender elastic rods. Lattice mean-field theories have been used in understanding and predicting the behavior of polymeric interfacial systems. In order to efficiently tailor such systems for various applications of interest, one has to understand the forces generated in the interface due to the polymer molecules. The present work examines the abilities and limitations of lattice mean-field theories in predicting the structure of physisorbed polymer layers and the resultant forces. Within the lattice mean-field theory, a definition of normal force of compression as the negative derivative of the partition-function-based excess free energy with surface separation gives misleading results because the theory does not explicitly account for the normal stresses involved in the system. Correct expressions for normal and tangential forces are obtained from a continuum-mechanics-based formulation. Preliminary comparisons with lattice Monte Carlo simulations show that mean-field theories fail to predict significant attractive forces when the surfaces are undersaturated, as one would expect. The corrections to the excluded volume (non-reversal chains) and the mean-field (anisotropic field) approximations improve the predictions of layer structure, but not the forces. Bending of semiflexible polymer chains (elastic rods) is considered for two boundary conditions---where the chain is hinged on both ends and where the chain is clamped on one end and hinged on the other. For the former case, the compressive forces and chain shapes obtained are consistent with the inflexional elastica published by Love. For the latter, multiple and higher-order solutions are observed for the hinged-end position for a given force. Preliminary studies are conducted on actin-based motility of Listeria monocytogenes by treating actin filaments as elastic rods, using the actoclampin model. The results show qualitative agreement with calculations where the filaments are modeled as Hookean springs. The feasibility of the actoclampin model to address long length-scale rotation of Listeria during actin-based motility is addressed.

Technologies for Developing Predictive Atomistic and Coarse-Grained Force Fields for Ionic Liquid Property Prediction

DTIC Science & Technology

2008-07-29

minimization is performed. It is critical that all other force field parameters (for bonds, angles, charges, and Lennard-Jones interactions) be pre...and tailoring the parameterization accordingly may be critical . For Phase I, the above described procedure was performed manually to obtain dihedral... critical that a reliable approach is available to guide experimental efforts and design. In addition, the automation of force field development will

Operational Art in I Field Force, 1965 to 1967

DTIC Science & Technology

2012-10-17

Approved for Public Release; Distribution is Unlimited Operational Art in I Field Force, 1965 to 1967 A Monograph by MAJ John E. Turner...Monograph 3. DATES COVERED (From - To) JAN 2012 – DEC 2012 4. TITLE AND SUBTITLE Operational Art in I Field Force, 1965-1967 5a. CONTRACT NUMBER...operational art from 1965 through 1967 under the leadership of LTG Stanley Larsen in the II Corps Tactical Zone (II CORPS). This accomplishment is

Determination of Quantum Chemistry Based Force Fields for Molecular Dynamics Simulations of Aromatic Polymers

NASA Technical Reports Server (NTRS)

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).

Interaction Forces Between Multiple Bodies in a Magnetic Field

NASA Technical Reports Server (NTRS)

Joffe, Benjamin

1996-01-01

Some of the results from experiments to determine the interaction forces between multiple bodies in a magnetic field are presented in this paper. It is shown how the force values and the force directions depend on the configuration of the bodies, their relative positions to each other, and the vector of the primary magnetic field. A number of efficient new automatic loading and assembly machines, as well as manipulators and robots, have been created based on the relationship between bodies and magnetic fields. A few of these patented magnetic devices are presented. The concepts involved open a new way to design universal grippers for robot and other kinds of mechanisms for the manipulation of objects. Some of these concepts can be used for space applications.

Characterisation of dry powder inhaler formulations using atomic force microscopy.

PubMed

Weiss, Cordula; McLoughlin, Peter; Cathcart, Helen

2015-10-15

Inhalation formulations are a popular way of treating the symptoms of respiratory diseases. The active pharmaceutical ingredient (API) is delivered directly to the site of action within the deep lung using an inhalation device such as the dry powder inhaler (DPI). The performance of the formulation and the efficiency of the treatment depend on a number of factors including the forces acting between the components. In DPI formulations these forces are dominated by interparticulate interactions. Research has shown that adhesive and cohesive forces depend on a number of particulate properties such as size, surface roughness, crystallinity, surface energetics and combinations of these. With traditional methods the impact of particulate properties on interparticulate forces could be evaluated by examining the bulk properties. Atomic force microscopy (AFM), however, enables the determination of local surface characteristics and the direct measurement of interparticulate forces using the colloidal probe technique. AFM is considered extremely useful for evaluating the surface topography of a substrate (an API or carrier particle) and even allows the identification of crystal faces, defects and polymorphs from high-resolution images. Additionally, information is given about local mechanical properties of the particles and changes in surface composition and energetics. The assessment of attractive forces between two bodies is possible by using colloidal probe AFM. This review article summarises the application of AFM in DPI formulations while specifically focussing on the colloidal probe technique and the evaluation of interparticulate forces. Copyright © 2015 Elsevier B.V. All rights reserved.

Performance-cost evaluation methodology for ITS equipment deployment

DOT National Transportation Integrated Search

2000-09-01

Although extensive Intelligent Transportation Systems (ITS) technology is being deployed in the field, little analysis is being performed to evaluate the benefits of implementation schemes. Benefit analysis is particularly in need for one popular ITS...

Field study of integral backwall with elastic inclusion.

DOT National Transportation Integrated Search

2005-01-01

Jointless construction is considered an effective design option to reduce bridge maintenance costs and resist seismic loads. Although these attributes make the integral bridge an increasingly popular choice, soil-structure interaction issues unique t...

Simplified Relativistic Force Transformation Equation.

ERIC Educational Resources Information Center

Stewart, Benjamin U.

1979-01-01

A simplified relativistic force transformation equation is derived and then used to obtain the equation for the electromagnetic forces on a charged particle, calculate the electromagnetic fields due to a point charge with constant velocity, transform electromagnetic fields in general, derive the Biot-Savart law, and relate it to Coulomb's law.…

Growth rate in the dynamical dark energy models.

PubMed

Avsajanishvili, Olga; Arkhipova, Natalia A; Samushia, Lado; Kahniashvili, Tina

Dark energy models with a slowly rolling cosmological scalar field provide a popular alternative to the standard, time-independent cosmological constant model. We study the simultaneous evolution of background expansion and growth in the scalar field model with the Ratra-Peebles self-interaction potential. We use recent measurements of the linear growth rate and the baryon acoustic oscillation peak positions to constrain the model parameter [Formula: see text] that describes the steepness of the scalar field potential.

[Tattoos in a dermatological perspective].

PubMed

Høgsberg, Trine; O'Goshi, Ken-ichiro; Serup, Jørgen

2011-01-03

Tattoos are very popular. Widely used standard industrial pigments are used. The field lacks basic knowledge concerning pigments, epidemiology and complications such as allergy, granulomas, skin cancer and foreign body reactions. The risks associated with laser treatment are unknown. Studies have suggested that some degradation products are carcinogenic. The field lacks formal regulation at national and European levels and EU had to give up attempts to control the area in 2003 because of lack of knowledge in the field.